Wall clock time and date at job start Mon Jan 13 2020 19:59:02 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 O 2 2 C 1.21522 * 1 3 3 C 1.48099 * 119.99667 * 2 1 4 4 C 1.39531 * 120.01734 * 144.39181 * 3 2 1 5 5 C 1.37885 * 119.97476 * 179.71989 * 4 3 2 6 6 C 1.39336 * 120.01896 * 0.57020 * 5 4 3 7 Xx 1.57007 * 119.97684 * 179.70035 * 6 5 4 8 7 O 1.42001 * 119.99925 * 179.97438 * 7 6 5 9 8 O 1.42000 * 119.99578 * 359.97438 * 7 6 5 10 9 C 1.39342 * 120.04965 * 359.68326 * 6 5 4 11 10 C 1.37875 * 120.02080 * 0.03834 * 10 6 5 12 11 N 1.34766 * 120.00095 * 180.02562 * 2 1 3 13 12 C 1.46925 * 120.63458 * 174.36538 * 12 2 1 14 13 C 1.53193 * 108.77710 * 233.62992 * 13 12 2 15 14 C 1.53038 * 109.33823 * 305.37768 * 14 13 12 16 15 C 1.53040 * 109.53890 * 61.31690 * 15 14 13 17 16 C 1.52993 * 109.49535 * 178.71374 * 16 15 14 18 17 C 1.50708 * 109.47179 * 184.93343 * 17 16 15 19 18 N 1.32103 * 126.53878 * 269.97917 * 18 17 16 20 19 N 1.28936 * 107.64275 * 180.02562 * 19 18 17 21 20 N 1.28787 * 108.89284 * 359.97438 * 20 19 18 22 21 N 1.28932 * 108.89248 * 0.02562 * 21 20 19 23 22 C 1.46931 * 120.63193 * 354.38455 * 12 2 1 24 23 H 1.07997 * 120.01681 * 359.97438 * 4 3 2 25 24 H 1.07994 * 119.98776 * 180.25570 * 5 4 3 26 25 H 0.96697 * 113.99544 * 179.97438 * 8 7 6 27 26 H 0.96698 * 113.99540 * 179.97438 * 9 7 6 28 27 H 1.07998 * 119.98954 * 180.02562 * 10 6 5 29 28 H 1.07993 * 120.01320 * 180.02562 * 11 10 6 30 29 H 1.08999 * 109.58387 * 353.41655 * 13 12 2 31 30 H 1.08996 * 109.59106 * 113.69655 * 13 12 2 32 31 H 1.09002 * 109.49577 * 65.31474 * 14 13 12 33 32 H 1.09001 * 109.49749 * 185.37611 * 14 13 12 34 33 H 1.08989 * 109.43287 * 301.30799 * 15 14 13 35 34 H 1.09004 * 109.48123 * 181.35145 * 15 14 13 36 35 H 1.08999 * 109.49462 * 58.64929 * 16 15 14 37 36 H 1.09004 * 109.47537 * 64.93566 * 17 16 15 38 37 H 1.09001 * 109.47457 * 304.93402 * 17 16 15 39 38 H 1.09002 * 109.58092 * 6.58445 * 23 12 2 40 39 H 1.08997 * 109.58914 * 246.15871 * 23 12 2 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2152 0.0000 0.0000 3 6 1.9556 1.2826 0.0000 4 6 3.1553 1.3961 0.7034 5 6 3.8469 2.5889 0.6981 6 6 3.3421 3.6842 0.0003 7 8 3.6130 6.1606 -0.7107 8 8 5.3503 5.1575 0.7125 9 6 2.1414 3.5736 -0.6981 10 6 1.4513 2.3800 -0.6988 11 7 1.8891 -1.1671 -0.0005 12 6 3.3529 -1.1863 -0.1247 13 6 3.7373 -2.1086 -1.2859 14 6 3.1068 -3.4861 -1.0691 15 6 1.5825 -3.3528 -1.0414 16 6 0.9523 -4.7346 -0.8567 17 6 -0.5474 -4.6194 -0.9506 18 7 -1.3831 -4.3955 0.0477 19 7 -2.5762 -4.3673 -0.4403 20 7 -2.5118 -4.5659 -1.7112 21 7 -1.2770 -4.7234 -2.0470 22 6 1.1738 -2.4446 0.1226 23 1 3.5442 0.5487 1.2485 24 1 4.7775 2.6757 1.2391 25 1 4.1649 6.9523 -0.6516 26 1 5.7598 6.0316 0.6539 27 1 1.7512 4.4230 -1.2390 28 1 0.5210 2.2942 -1.2405 29 1 3.7160 -0.1780 -0.3233 30 1 3.7933 -1.5575 0.8007 31 1 3.3732 -1.6856 -2.2222 32 1 4.8220 -2.2070 -1.3287 33 1 3.4526 -3.8980 -0.1211 34 1 3.3984 -4.1514 -1.8818 35 1 1.2382 -2.9184 -1.9800 36 1 1.2257 -5.1309 0.1213 37 1 1.3146 -5.4062 -1.6350 38 1 0.0990 -2.2664 0.0871 39 1 1.4363 -2.9209 1.0672 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300019886734.mol2 40 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 19:59:02 Heat of formation + Delta-G solvation = 162.435825 kcal Electronic energy + Delta-G solvation = -26341.000475 eV Core-core repulsion = 22328.145158 eV Total energy + Delta-G solvation = -4012.855318 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.147 amu Computer time = 0.91 seconds Orbital eigenvalues (eV) -41.24365 -40.96278 -39.28540 -37.66859 -34.44508 -32.28762 -32.27277 -32.16728 -31.67532 -31.65457 -30.47812 -29.42731 -26.26937 -25.99821 -23.72155 -23.35548 -22.51356 -20.85086 -20.56787 -19.65379 -19.23956 -17.80339 -16.78023 -16.07267 -15.85208 -15.44240 -15.20956 -14.80931 -14.68925 -14.50348 -14.47418 -14.10698 -13.97287 -13.91268 -13.67107 -13.35630 -13.13232 -12.73323 -12.48276 -12.16932 -11.75860 -11.63056 -11.21550 -10.91969 -10.67995 -10.44405 -10.32192 -10.31978 -10.28392 -10.14659 -9.90653 -9.87412 -9.16072 -8.83052 -8.76429 -8.28262 -8.26171 -7.56665 -5.52396 -2.31363 -0.24447 0.13951 2.12091 2.58300 2.87221 3.52741 3.74354 3.81956 4.02993 4.07508 4.31096 4.52254 4.62366 4.64172 4.72720 4.79574 4.93816 4.98846 5.05891 5.13981 5.16569 5.26451 5.34695 5.48399 5.52960 5.60577 5.68420 5.83490 5.92657 5.94840 6.05832 6.14721 6.32055 6.39916 6.49690 6.65529 7.17264 7.25219 7.43360 7.57238 7.87442 8.08179 8.17764 8.67930 11.43896 Molecular weight = 303.15amu Principal moments of inertia in cm(-1) A = 0.023272 B = 0.003506 C = 0.003201 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1202.868612 B = 7984.015083 C = 8745.058573 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.508 6.508 2 C 0.553 3.447 3 C -0.111 4.111 4 C -0.052 4.052 5 C -0.114 4.114 6 C 0.337 3.663 7 O -0.669 6.669 8 O -0.674 6.674 9 C -0.111 4.111 10 C -0.022 4.022 11 N -0.600 5.600 12 C 0.087 3.913 13 C -0.134 4.134 14 C -0.116 4.116 15 C -0.090 4.090 16 C 0.006 3.994 17 C 0.051 3.949 18 N -0.387 5.387 19 N -0.197 5.197 20 N -0.200 5.200 21 N -0.391 5.391 22 C 0.121 3.879 23 H 0.177 0.823 24 H 0.179 0.821 25 H 0.334 0.666 26 H 0.333 0.667 27 H 0.180 0.820 28 H 0.177 0.823 29 H 0.089 0.911 30 H 0.078 0.922 31 H 0.068 0.932 32 H 0.077 0.923 33 H 0.066 0.934 34 H 0.069 0.931 35 H 0.074 0.926 36 H 0.068 0.932 37 H 0.071 0.929 38 H 0.107 0.893 39 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 18.477 10.413 2.760 21.388 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 O -0.383 6.383 2 C 0.339 3.661 3 C -0.115 4.115 4 C -0.070 4.070 5 C -0.132 4.132 6 C 0.326 3.674 7 O -0.498 6.498 8 O -0.503 6.503 9 C -0.129 4.129 10 C -0.040 4.040 11 N -0.332 5.332 12 C -0.035 4.035 13 C -0.172 4.172 14 C -0.153 4.153 15 C -0.111 4.111 16 C -0.036 4.036 17 C -0.231 4.231 18 N -0.252 5.252 19 N -0.189 5.189 20 N -0.191 5.191 21 N -0.255 5.255 22 C 0.000 4.000 23 H 0.194 0.806 24 H 0.196 0.804 25 H 0.169 0.831 26 H 0.168 0.832 27 H 0.197 0.803 28 H 0.195 0.805 29 H 0.107 0.893 30 H 0.096 0.904 31 H 0.087 0.913 32 H 0.095 0.905 33 H 0.085 0.915 34 H 0.088 0.912 35 H 0.093 0.907 36 H 0.087 0.913 37 H 0.090 0.910 38 H 0.125 0.875 39 H 0.091 0.909 Dipole moment (debyes) X Y Z Total from point charges 15.939 9.175 2.699 18.588 hybrid contribution 2.099 1.935 0.008 2.855 sum 18.038 11.110 2.707 21.357 Atomic orbital electron populations 1.90931 1.12672 1.86409 1.48259 1.17950 0.87137 0.82869 0.78127 1.20607 0.95557 0.96140 0.99150 1.21713 0.92470 0.94451 0.98385 1.21592 1.04281 0.86783 1.00519 1.28779 0.82676 0.55793 1.00140 1.93499 1.46528 1.32113 1.77659 1.93491 1.48769 1.30202 1.77831 1.21650 0.91318 0.99596 1.00311 1.21377 0.99110 0.86670 0.96856 1.48113 1.07371 1.06403 1.71350 1.22304 0.80180 1.01274 0.99751 1.21918 1.00767 0.96203 0.98337 1.21614 0.95049 0.96249 1.02422 1.21441 0.94165 0.96341 0.99149 1.19356 0.87647 0.94981 1.01575 1.25172 0.97436 1.11597 0.88924 1.74592 0.97361 1.22705 1.30552 1.77933 1.15791 1.20898 1.04266 1.77934 1.12446 1.20338 1.08401 1.74589 0.99038 1.23132 1.28777 1.21877 0.99398 0.80649 0.98053 0.80581 0.80371 0.83130 0.83189 0.80326 0.80539 0.89315 0.90435 0.91296 0.90455 0.91537 0.91212 0.90711 0.91343 0.91022 0.87478 0.90873 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 O -0.51 -9.49 16.24 5.35 0.09 -9.41 16 2 C 0.55 7.36 7.39 -12.22 -0.09 7.27 16 3 C -0.11 -0.97 5.29 -104.89 -0.56 -1.52 16 4 C -0.05 -0.30 7.34 -39.23 -0.29 -0.59 16 5 C -0.11 -0.75 9.74 -39.30 -0.38 -1.13 16 6 C 0.34 3.14 9.79 -38.76 -0.38 2.76 16 7 O -0.67 -10.33 17.23 -57.73 -0.99 -11.32 16 8 O -0.67 -10.16 17.23 -57.73 -0.99 -11.15 16 9 C -0.11 -0.86 9.74 -39.30 -0.38 -1.24 16 10 C -0.02 -0.17 9.60 -39.23 -0.38 -0.55 16 11 N -0.60 -7.31 2.97 -173.79 -0.52 -7.83 16 12 C 0.09 0.65 4.78 -3.71 -0.02 0.63 16 13 C -0.13 -1.08 6.08 -26.61 -0.16 -1.24 16 14 C -0.12 -1.21 5.17 -26.69 -0.14 -1.35 16 15 C -0.09 -1.41 2.33 -90.50 -0.21 -1.62 16 16 C 0.01 0.11 5.32 -27.88 -0.15 -0.04 16 17 C 0.05 1.35 6.83 -156.72 -1.07 0.28 16 18 N -0.39 -11.31 11.95 32.44 0.39 -10.92 16 19 N -0.20 -6.27 13.47 60.35 0.81 -5.45 16 20 N -0.20 -6.37 13.47 60.35 0.81 -5.55 16 21 N -0.39 -11.64 12.43 32.44 0.40 -11.24 16 22 C 0.12 1.95 5.43 -3.71 -0.02 1.93 16 23 H 0.18 0.61 6.05 -52.49 -0.32 0.29 16 24 H 0.18 1.01 7.75 -52.49 -0.41 0.61 16 25 H 0.33 4.19 8.90 45.56 0.41 4.60 16 26 H 0.33 4.12 8.90 45.56 0.41 4.52 16 27 H 0.18 1.29 7.75 -52.49 -0.41 0.89 16 28 H 0.18 1.30 8.00 -52.49 -0.42 0.88 16 29 H 0.09 0.46 4.46 -51.93 -0.23 0.23 16 30 H 0.08 0.42 8.05 -51.93 -0.42 0.00 16 31 H 0.07 0.63 8.14 -51.93 -0.42 0.21 16 32 H 0.08 0.44 8.14 -51.93 -0.42 0.02 16 33 H 0.07 0.61 8.14 -51.93 -0.42 0.19 16 34 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 35 H 0.07 1.36 8.14 -51.93 -0.42 0.94 16 36 H 0.07 1.18 8.14 -51.93 -0.42 0.76 16 37 H 0.07 1.27 8.14 -51.93 -0.42 0.84 16 38 H 0.11 2.35 6.05 -51.93 -0.31 2.03 16 39 H 0.07 1.09 8.14 -51.93 -0.42 0.67 16 LS Contribution 330.86 15.07 4.99 4.99 Total: -1.00 -42.03 330.86 -4.32 -46.35 By element: Atomic # 1 Polarization: 23.03 SS G_CDS: -5.09 Total: 17.95 kcal Atomic # 6 Polarization: 7.81 SS G_CDS: -4.22 Total: 3.59 kcal Atomic # 7 Polarization: -42.90 SS G_CDS: 1.90 Total: -41.00 kcal Atomic # 8 Polarization: -29.98 SS G_CDS: -1.90 Total: -31.88 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -42.03 -4.32 -46.35 kcal The number of atoms in the molecule is 39 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. REAL300019886734.mol2 40 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 208.790 kcal (2) G-P(sol) polarization free energy of solvation -42.030 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 166.761 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.325 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.354 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.436 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.92 seconds