Wall clock time and date at job start Mon Jan 13 2020 19:00:26 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * DEV - DEVELOPER OPTIONS ARE ALLOWED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS USER-SPECIFIED * DIELEC - THE SOLVENT DIELECTRIC CONSTANT IS 2.06 * IOFR - THE SOLVENT INDEX OF REFRACTION IS 1.4345 * ALPHA - THE SOLVENT ALPHA IS 0.00 * BETA - THE SOLVENT BETA IS 0.00 * GAMMA - THE SOLVENT MACROSCOPIC SURFACE TENSION IS * 38.93 CAL MOL^-1 ANGSTROM^-2 * FACARB - THE FRACTION OF AROMATIC CARBONS IS 0.00 * FEHALO - THE FRACTION OF ELECTRONEGATIVE HALOGENS IS 0.00 ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 C 2 2 C 1.52995 * 1 3 3 C 1.53001 * 110.44232 * 2 1 4 4 O 1.44320 * 110.39287 * 122.35781 * 2 1 3 5 Xx 1.43475 * 104.66053 * 142.48070 * 4 2 1 6 5 C 1.57001 * 127.55034 * 140.39257 * 5 4 2 7 6 C 1.52999 * 109.46835 * 180.02562 * 6 5 4 8 7 C 1.53041 * 109.46185 * 174.99991 * 7 6 5 9 8 C 1.53187 * 109.31575 * 181.36478 * 8 7 6 10 9 N 1.46923 * 108.77863 * 305.36920 * 9 8 7 11 10 C 1.34774 * 120.62774 * 233.58286 * 10 9 8 12 11 O 1.21279 * 120.00472 * 359.97438 * 11 10 9 13 12 C 1.50706 * 120.00020 * 179.97438 * 11 10 9 14 13 C 1.52997 * 109.47238 * 180.02562 * 13 11 10 15 14 C 1.50696 * 109.47055 * 179.97438 * 14 13 11 16 15 N 1.32102 * 126.54009 * 269.68698 * 15 14 13 17 16 N 1.28934 * 107.64527 * 179.87566 * 16 15 14 18 17 N 1.28781 * 108.89330 * 0.39204 * 17 16 15 19 18 N 1.28943 * 108.89552 * 359.75474 * 18 17 16 20 19 C 1.46923 * 118.74019 * 53.85328 * 10 9 8 21 20 C 1.53045 * 109.44827 * 295.05889 * 7 6 5 22 21 O 1.43460 * 104.89101 * 320.65197 * 5 4 2 23 22 C 1.43962 * 104.84884 * 39.29579 * 22 5 4 24 23 C 1.52998 * 110.53178 * 217.70629 * 23 22 5 25 24 C 1.53003 * 110.31159 * 95.38692 * 23 22 5 26 25 H 1.09002 * 109.47111 * 299.09581 * 1 2 3 27 26 H 1.09002 * 109.47180 * 59.09271 * 1 2 3 28 27 H 1.09003 * 109.47169 * 179.09749 * 1 2 3 29 28 H 1.09007 * 109.47365 * 180.91017 * 3 2 1 30 29 H 1.09010 * 109.46839 * 300.90196 * 3 2 1 31 30 H 1.08992 * 109.47211 * 60.90090 * 3 2 1 32 31 H 1.08994 * 109.47377 * 60.00157 * 6 5 4 33 32 H 1.09006 * 109.46978 * 299.99638 * 6 5 4 34 33 H 1.08998 * 109.46725 * 55.02297 * 7 6 5 35 34 H 1.09001 * 109.49823 * 61.41579 * 8 7 6 36 35 H 1.08999 * 109.49578 * 301.32463 * 8 7 6 37 36 H 1.09002 * 109.59040 * 185.57134 * 9 8 7 38 37 H 1.09012 * 109.58409 * 65.15505 * 9 8 7 39 38 H 1.09001 * 109.46953 * 299.99667 * 13 11 10 40 39 H 1.09000 * 109.47318 * 59.99264 * 13 11 10 41 40 H 1.09001 * 109.46832 * 299.99686 * 14 13 11 42 41 H 1.09004 * 109.47261 * 59.99705 * 14 13 11 43 42 H 1.09006 * 109.58416 * 65.93051 * 20 10 9 44 43 H 1.08998 * 109.58688 * 186.35006 * 20 10 9 45 44 H 1.09007 * 109.49637 * 298.57301 * 21 7 6 46 45 H 1.08998 * 109.49728 * 58.66833 * 21 7 6 47 46 H 1.08996 * 109.47175 * 175.40436 * 24 23 22 48 47 H 1.09005 * 109.46779 * 295.40522 * 24 23 22 49 48 H 1.08998 * 109.47098 * 55.40323 * 24 23 22 50 49 H 1.08995 * 109.47142 * 304.72003 * 25 23 22 51 50 H 1.09002 * 109.47056 * 64.72647 * 25 23 22 52 51 H 1.09004 * 109.46705 * 184.72462 * 25 23 22 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5299 0.0000 0.0000 3 6 2.0643 1.4337 0.0000 4 8 2.0328 -0.7240 1.1427 5 6 4.5597 -1.6304 1.3926 6 6 5.5070 -2.4239 0.4903 7 6 6.8803 -2.5266 1.1578 8 6 7.8354 -3.2920 0.2367 9 7 7.2302 -4.5876 -0.1008 10 6 7.9066 -5.7353 0.1028 11 8 9.0261 -5.7051 0.5683 12 6 7.2719 -7.0564 -0.2480 13 6 8.2436 -8.1920 0.0793 14 6 7.6087 -9.5130 -0.2709 15 7 6.8767 -10.2700 0.5269 16 7 6.5181 -11.3115 -0.1432 17 7 7.0097 -11.2329 -1.3309 18 7 7.6827 -10.1377 -1.4326 19 6 5.8759 -4.6077 -0.6701 20 6 4.9406 -3.8279 0.2663 21 8 2.8275 -1.8604 -0.6605 22 6 2.0674 -0.7739 -1.2211 23 6 0.9089 -1.3088 -2.0652 24 6 2.9710 0.1257 -2.0668 25 1 -0.3633 0.4997 0.8980 26 1 -0.3634 0.5279 -0.8817 27 1 -0.3634 -1.0276 -0.0162 28 1 3.1541 1.4153 -0.0163 29 1 1.6966 1.9585 -0.8819 30 1 1.7230 1.9486 0.8979 31 1 4.3905 -2.1823 2.3171 32 1 5.0043 -0.6623 1.6235 33 1 5.6064 -1.9152 -0.4685 34 1 6.7855 -3.0570 2.1053 35 1 7.2728 -1.5259 1.3384 36 1 8.7845 -3.4541 0.7477 37 1 8.0023 -2.7181 -0.6749 38 1 6.3564 -7.1844 0.3295 39 1 7.0359 -7.0750 -1.3120 40 1 9.1594 -8.0642 -0.4978 41 1 8.4792 -8.1732 1.1435 42 1 5.8862 -4.1389 -1.6542 43 1 5.5316 -5.6382 -0.7577 44 1 4.8641 -4.3461 1.2222 45 1 3.9525 -3.7533 -0.1877 46 1 0.2981 -0.4759 -2.4134 47 1 1.3051 -1.8524 -2.9230 48 1 0.2981 -1.9793 -1.4606 49 1 3.8126 0.4656 -1.4634 50 1 3.3419 -0.4354 -2.9246 51 1 2.4020 0.9877 -2.4151 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 No. of singly occupied orbitals= 1 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=GENORG IOFR=1.4345 ALPHA=0.00 BETA=0.00 GAMMA=38.93 & DIELEC=2.06 FACARB=0.00 FEHALO=0.00 DEV REAL300020217868.mol2 52 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 19:00:26 Heat of formation + Delta-G solvation = 100.160018 kcal Electronic energy + Delta-G solvation = -32165.826430 eV Core-core repulsion = 27757.260957 eV Total energy + Delta-G solvation = -4408.565473 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.225 amu Computer time = 7.20 seconds Orbital eigenvalues (eV) -41.00754 -40.38913 -38.45511 -38.05709 -34.29346 -33.36452 -33.09201 -31.55628 -30.88709 -30.48987 -29.26104 -29.08324 -28.83702 -28.10445 -25.75832 -24.78792 -23.78480 -22.87071 -22.26889 -20.99044 -20.54123 -19.44137 -18.95008 -17.85778 -17.14776 -16.02254 -15.89999 -15.76378 -15.50943 -15.41061 -14.69958 -14.61520 -14.44348 -14.25976 -14.04425 -13.69543 -13.51796 -13.29821 -13.12400 -13.11068 -12.77751 -12.75190 -12.56293 -12.51694 -12.27693 -12.19220 -11.89636 -11.75973 -11.59398 -11.58926 -11.45191 -11.41842 -11.25635 -11.13596 -11.03192 -11.00923 -10.89923 -9.84190 -9.69694 -9.15931 -8.87381 -8.85625 -8.85135 -8.29223 -8.29043 -8.28667 -7.59141 -4.71186 -1.48133 2.69470 2.81039 3.49115 3.74728 3.89626 4.09827 4.32244 4.34665 4.49183 4.51891 4.60175 4.64290 4.71388 4.75693 4.81618 4.82330 4.95092 4.96034 5.01826 5.05471 5.22881 5.26630 5.28412 5.37311 5.38714 5.41060 5.46993 5.47615 5.50440 5.53752 5.55934 5.59325 5.73086 5.73343 5.74309 5.84174 5.86327 5.94117 5.99507 6.11872 6.14992 6.33389 6.33749 6.35310 6.72564 6.77217 7.25324 7.30012 7.58523 8.06588 8.13141 8.23002 8.66317 11.42291 Molecular weight = 337.23amu Principal moments of inertia in cm(-1) A = 0.015067 B = 0.002396 C = 0.002197 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1857.897678 B =11683.962280 C =12743.352060 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C 0.152 3.848 3 C -0.152 4.152 4 O -0.560 6.560 5 C 0.299 3.701 6 C -0.135 4.135 7 C -0.117 4.117 8 C 0.119 3.881 9 N -0.623 5.623 10 C 0.524 3.476 11 O -0.538 6.538 12 C -0.128 4.128 13 C 0.017 3.983 14 C 0.052 3.948 15 N -0.389 5.389 16 N -0.199 5.199 17 N -0.199 5.199 18 N -0.389 5.389 19 C 0.107 3.893 20 C -0.135 4.135 21 O -0.533 6.533 22 C 0.148 3.852 23 C -0.146 4.146 24 C -0.152 4.152 25 H 0.061 0.939 26 H 0.057 0.943 27 H 0.066 0.934 28 H 0.059 0.941 29 H 0.058 0.942 30 H 0.061 0.939 31 H 0.127 0.873 32 H 0.123 0.877 33 H 0.115 0.885 34 H 0.083 0.917 35 H 0.087 0.913 36 H 0.105 0.895 37 H 0.071 0.929 38 H 0.094 0.906 39 H 0.094 0.906 40 H 0.073 0.927 41 H 0.073 0.927 42 H 0.073 0.927 43 H 0.097 0.903 44 H 0.072 0.928 45 H 0.110 0.890 46 H 0.057 0.943 47 H 0.063 0.937 48 H 0.066 0.934 49 H 0.058 0.942 50 H 0.063 0.937 51 H 0.057 0.943 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.174 32.618 1.676 33.239 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 C -0.203 4.203 2 C 0.092 3.908 3 C -0.209 4.209 4 O -0.497 6.497 5 C 0.259 3.741 6 C -0.153 4.153 7 C -0.155 4.155 8 C -0.004 4.004 9 N -0.359 5.359 10 C 0.314 3.686 11 O -0.414 6.414 12 C -0.169 4.169 13 C -0.024 4.024 14 C -0.230 4.230 15 N -0.254 5.254 16 N -0.191 5.191 17 N -0.191 5.191 18 N -0.254 5.254 19 C -0.015 4.015 20 C -0.173 4.173 21 O -0.470 6.470 22 C 0.088 3.912 23 C -0.203 4.203 24 C -0.210 4.210 25 H 0.080 0.920 26 H 0.076 0.924 27 H 0.085 0.915 28 H 0.078 0.922 29 H 0.077 0.923 30 H 0.080 0.920 31 H 0.145 0.855 32 H 0.141 0.859 33 H 0.133 0.867 34 H 0.101 0.899 35 H 0.106 0.894 36 H 0.123 0.877 37 H 0.090 0.910 38 H 0.112 0.888 39 H 0.112 0.888 40 H 0.091 0.909 41 H 0.091 0.909 42 H 0.092 0.908 43 H 0.115 0.885 44 H 0.091 0.909 45 H 0.128 0.872 46 H 0.076 0.924 47 H 0.082 0.918 48 H 0.085 0.915 49 H 0.077 0.923 50 H 0.081 0.919 51 H 0.076 0.924 Dipole moment (debyes) X Y Z Total from point charges -5.696 31.194 2.076 31.778 hybrid contribution -0.402 1.163 -0.246 1.255 sum -6.098 32.358 1.830 32.978 Atomic orbital electron populations 1.22410 0.93956 1.02696 1.01237 1.23034 0.91424 0.88602 0.87725 1.22507 1.01623 0.95316 1.01485 1.94989 1.72034 1.58922 1.23779 1.32315 0.53978 1.01492 0.86347 1.22307 0.91861 0.98775 1.02375 1.22150 0.90668 1.02277 1.00433 1.21455 0.96595 0.83759 0.98615 1.48249 1.17065 1.05840 1.64699 1.21054 0.85559 0.85552 0.76472 1.90666 1.19238 1.87188 1.44355 1.21679 1.00832 0.90720 1.03651 1.19045 0.95772 0.86151 1.01461 1.25212 1.06229 1.00610 0.90970 1.74607 1.17000 1.02906 1.30867 1.77929 1.22913 1.17542 1.00680 1.77931 1.12248 1.13873 1.15019 1.74617 1.21979 1.04552 1.24235 1.21872 0.80613 1.02702 0.96347 1.22188 1.01134 0.92371 1.01572 1.94887 1.70377 1.39552 1.42169 1.23061 0.92163 0.90516 0.85417 1.22421 0.98006 1.00909 0.98944 1.22516 0.99654 0.99578 0.99213 0.91990 0.92394 0.91510 0.92230 0.92334 0.91994 0.85508 0.85883 0.86664 0.89862 0.89409 0.87732 0.91040 0.88796 0.88803 0.90853 0.90872 0.90845 0.88515 0.90917 0.87158 0.92374 0.91791 0.91526 0.92290 0.91860 0.92358 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 75. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 C -0.15 -1.50 7.79 37.15 0.29 -1.21 16 2 C 0.15 1.76 1.57 -89.98 -0.14 1.62 16 3 C -0.15 -1.32 7.79 37.16 0.29 -1.03 16 4 O -0.56 -8.34 14.24 -59.50 -0.85 -9.19 16 5 C 0.30 1.21 9.74 37.16 0.36 1.57 16 6 C -0.14 -0.62 2.11 -90.58 -0.19 -0.81 16 7 C -0.12 -0.43 5.36 -26.61 -0.14 -0.57 16 8 C 0.12 0.87 6.43 -3.71 -0.02 0.85 16 9 N -0.62 -6.61 2.97 -172.51 -0.51 -7.13 16 10 C 0.52 7.86 7.70 -10.98 -0.08 7.77 16 11 O -0.54 -9.64 15.39 5.56 0.09 -9.55 16 12 C -0.13 -2.20 4.03 -27.88 -0.11 -2.32 16 13 C 0.02 0.37 5.13 -27.89 -0.14 0.23 16 14 C 0.05 1.46 7.62 -156.72 -1.19 0.26 16 15 N -0.39 -11.87 12.43 32.44 0.40 -11.46 16 16 N -0.20 -6.42 13.47 60.35 0.81 -5.60 16 17 N -0.20 -6.42 13.47 60.35 0.81 -5.61 16 18 N -0.39 -11.88 12.43 32.44 0.40 -11.48 16 19 C 0.11 1.00 6.37 -3.49 -0.02 0.97 16 20 C -0.13 -1.04 5.30 -26.39 -0.14 -1.18 16 21 O -0.53 -7.25 11.82 -59.50 -0.70 -7.95 16 22 C 0.15 1.69 1.56 -89.97 -0.14 1.55 16 23 C -0.15 -1.51 7.78 37.16 0.29 -1.22 16 24 C -0.15 -1.32 7.77 37.16 0.29 -1.03 16 25 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 26 H 0.06 0.46 7.00 -51.93 -0.36 0.09 16 27 H 0.07 0.76 6.61 -51.93 -0.34 0.42 16 28 H 0.06 0.48 6.61 -51.93 -0.34 0.13 16 29 H 0.06 0.40 7.00 -51.92 -0.36 0.04 16 30 H 0.06 0.53 8.14 -51.93 -0.42 0.11 16 31 H 0.13 0.27 8.14 -51.93 -0.42 -0.15 16 32 H 0.12 0.04 8.14 -51.93 -0.42 -0.38 16 33 H 0.12 0.57 8.14 -51.93 -0.42 0.15 16 34 H 0.08 0.33 8.14 -51.93 -0.42 -0.09 16 35 H 0.09 0.07 8.14 -51.93 -0.42 -0.35 16 36 H 0.10 0.93 7.01 -51.93 -0.36 0.57 16 37 H 0.07 0.44 8.14 -51.92 -0.42 0.01 16 38 H 0.09 1.59 7.70 -51.93 -0.40 1.19 16 39 H 0.09 1.60 7.93 -51.93 -0.41 1.19 16 40 H 0.07 1.58 8.10 -51.93 -0.42 1.16 16 41 H 0.07 1.57 8.10 -51.93 -0.42 1.15 16 42 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 43 H 0.10 1.02 5.93 -51.93 -0.31 0.72 16 44 H 0.07 0.57 8.14 -51.92 -0.42 0.14 16 45 H 0.11 1.12 6.25 -51.93 -0.32 0.80 16 46 H 0.06 0.47 6.90 -51.93 -0.36 0.11 16 47 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 48 H 0.07 0.77 6.72 -51.93 -0.35 0.42 16 49 H 0.06 0.47 6.72 -51.93 -0.35 0.12 16 50 H 0.06 0.55 8.14 -51.93 -0.42 0.13 16 51 H 0.06 0.41 6.90 -51.93 -0.36 0.05 16 LS Contribution 393.44 15.07 5.93 5.93 Total: -1.00 -43.24 393.44 -4.98 -48.22 By element: Atomic # 1 Polarization: 18.92 SS G_CDS: -10.55 Total: 8.36 kcal Atomic # 6 Polarization: 6.27 SS G_CDS: -0.82 Total: 5.45 kcal Atomic # 7 Polarization: -43.20 SS G_CDS: 1.92 Total: -41.28 kcal Atomic # 8 Polarization: -25.23 SS G_CDS: -1.46 Total: -26.69 kcal Total LS contribution 5.93 Total: 5.93 kcal Total: -43.24 -4.98 -48.22 kcal The number of atoms in the molecule is 51 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300020217868.mol2 52 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 148.382 kcal (2) G-P(sol) polarization free energy of solvation -43.240 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 105.142 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.982 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.222 kcal (6) G-S(sol) free energy of system = (1) + (5) 100.160 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.20 seconds