Wall clock time and date at job start Thu Jan 16 2020 23:51:06 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 1.53001 * 1 3 3 C 1.53007 * 109.46763 * 2 1 4 4 C 1.50698 * 109.46917 * 65.00616 * 3 2 1 5 5 C 1.38288 * 119.92134 * 269.72206 * 4 3 2 6 6 C 1.38107 * 120.07582 * 180.28015 * 5 4 3 7 7 C 1.38910 * 119.92007 * 359.97438 * 6 5 4 8 8 N 1.39676 * 120.07453 * 180.02562 * 7 6 5 9 9 C 1.46508 * 119.99667 * 359.97438 * 8 7 6 10 10 C 1.50699 * 109.46923 * 179.97438 * 9 8 7 11 11 C 1.37953 * 120.06204 * 259.72630 * 10 9 8 12 12 C 1.38397 * 120.12012 * 179.72629 * 11 10 9 13 13 C 1.38350 * 120.24288 * 0.54860 * 12 11 10 14 14 C 1.37994 * 120.12104 * 359.72764 * 13 12 11 15 15 C 1.39371 * 119.88207 * 359.97438 * 14 13 12 16 Xx 1.56994 * 120.12421 * 180.02562 * 15 14 13 17 16 O 1.42006 * 119.99759 * 179.97438 * 16 15 14 18 17 O 1.42000 * 120.00190 * 359.97438 * 16 15 14 19 18 C 1.38912 * 119.85498 * 0.02562 * 7 6 5 20 19 C 1.38099 * 119.92393 * 359.97438 * 19 7 6 21 20 C 1.50699 * 109.47067 * 240.00324 * 2 1 3 22 21 O 1.21929 * 120.00129 * 119.99657 * 21 2 1 23 22 O 1.21924 * 120.00351 * 300.00068 * 21 2 1 24 23 H 1.08998 * 109.47553 * 59.99698 * 1 2 3 25 24 H 1.09002 * 109.46781 * 179.97438 * 1 2 3 26 25 H 1.08997 * 109.46812 * 299.99134 * 1 2 3 27 26 H 1.08998 * 109.47553 * 120.00302 * 2 1 3 28 27 H 1.08994 * 109.47031 * 305.00335 * 3 2 1 29 28 H 1.09002 * 109.46699 * 185.00545 * 3 2 1 30 29 H 1.07997 * 119.96260 * 0.25959 * 5 4 3 31 30 H 1.07996 * 120.03861 * 179.97438 * 6 5 4 32 31 H 0.96992 * 120.00695 * 179.97438 * 8 7 6 33 32 H 1.08996 * 109.46812 * 299.99918 * 9 8 7 34 33 H 1.09001 * 109.46724 * 60.00106 * 9 8 7 35 34 H 1.07995 * 119.94022 * 359.97438 * 11 10 9 36 35 H 1.08000 * 119.87758 * 180.27825 * 12 11 10 37 36 H 1.07998 * 119.93612 * 179.74381 * 13 12 11 38 37 H 1.08004 * 120.05972 * 179.97438 * 14 13 12 39 38 H 0.96696 * 113.99393 * 179.97438 * 17 16 15 40 39 H 0.96701 * 113.99847 * 180.02562 * 18 16 15 41 40 H 1.08001 * 120.03609 * 179.97438 * 19 7 6 42 41 H 1.07995 * 119.96581 * 179.97438 * 20 19 7 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 1.5300 0.0000 0.0000 3 6 2.0399 1.4426 0.0000 4 6 1.6413 2.1162 1.2878 5 6 0.4373 2.7915 1.3690 6 6 0.0714 3.4149 2.5459 7 6 0.9143 3.3625 3.6488 8 7 0.5473 3.9914 4.8407 9 6 -0.7277 4.7078 4.9285 10 6 -0.8824 5.2905 6.3096 11 6 -1.6717 4.6528 7.2442 12 6 -1.8101 5.1838 8.5148 13 6 -1.1676 6.3620 8.8514 14 6 -0.3802 7.0112 7.9225 15 6 -0.2323 6.4777 6.6435 16 8 0.8120 6.6650 4.2802 17 8 1.3229 8.4209 5.9250 18 6 2.1231 2.6834 3.5637 19 6 2.4827 2.0622 2.3838 20 6 2.0323 -0.7103 -1.2305 21 8 2.7333 -0.1177 -2.0331 22 8 1.7378 -1.8776 -1.4236 23 1 -0.3634 0.5139 -0.8899 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5137 0.8901 26 1 1.8934 -0.5139 0.8899 27 1 1.6053 1.9816 -0.8417 28 1 3.1263 1.4439 -0.0897 29 1 -0.2176 2.8317 0.5112 30 1 -0.8688 3.9424 2.6085 31 1 1.1364 3.9539 5.6103 32 1 -0.7450 5.5103 4.1911 33 1 -1.5471 4.0163 4.7323 34 1 -2.1793 3.7354 6.9853 35 1 -2.4254 4.6790 9.2448 36 1 -1.2824 6.7741 9.8430 37 1 0.1206 7.9310 8.1862 38 1 1.3809 7.1867 3.6978 39 1 1.8498 8.7982 5.2073 40 1 2.7809 2.6412 4.4192 41 1 3.4225 1.5344 2.3168 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 REAL300018336321.mol2 42 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:51:06 Heat of formation + Delta-G solvation = 47.835878 kcal Electronic energy + Delta-G solvation = -25363.641534 eV Core-core repulsion = 21444.375861 eV Total energy + Delta-G solvation = -3919.265673 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.150 amu Computer time = 2.88 seconds Orbital eigenvalues (eV) -40.31725 -39.54360 -37.49344 -36.26890 -33.68963 -32.18727 -32.10056 -31.64947 -31.22807 -30.97425 -30.89298 -29.16275 -26.66040 -25.19698 -23.21945 -22.85427 -22.28862 -21.58997 -20.34628 -17.87103 -17.26953 -17.06223 -16.34774 -16.19257 -15.40206 -15.21266 -14.68133 -14.49306 -14.33639 -14.11009 -13.85564 -13.70140 -13.54625 -13.45074 -13.32362 -13.26769 -13.05363 -12.84690 -12.34394 -12.09614 -11.96671 -11.55468 -11.31977 -10.89123 -10.83937 -10.41368 -9.99308 -9.94429 -9.89857 -9.77126 -9.57151 -9.52636 -8.84649 -8.55599 -7.56561 -7.46061 -7.22728 -6.84307 -5.12264 -1.87554 0.16525 0.31904 1.53995 1.68632 2.60961 3.20940 3.66792 3.83262 3.95130 4.12512 4.26917 4.31638 4.55509 4.85985 4.91257 4.99641 5.03909 5.29710 5.30552 5.36845 5.43765 5.46357 5.51601 5.59212 5.65909 5.70763 5.74400 6.00100 6.07896 6.14081 6.18496 6.31679 6.49025 6.57097 6.62497 6.72778 6.78176 6.96173 7.04364 7.15616 7.21623 7.29594 7.35952 7.82574 8.02382 10.61914 11.00802 Molecular weight = 301.15amu Principal moments of inertia in cm(-1) A = 0.027152 B = 0.002881 C = 0.002722 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1030.989931 B = 9716.329716 C =10283.499535 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.125 4.125 2 C -0.151 4.151 3 C -0.057 4.057 4 C -0.078 4.078 5 C -0.080 4.080 6 C -0.166 4.166 7 C 0.197 3.803 8 N -0.648 5.648 9 C 0.163 3.837 10 C -0.107 4.107 11 C -0.073 4.073 12 C -0.122 4.122 13 C -0.075 4.075 14 C -0.120 4.120 15 C 0.294 3.706 16 O -0.680 6.680 17 O -0.745 6.745 18 C -0.165 4.165 19 C -0.082 4.082 20 C 0.496 3.504 21 O -0.696 6.696 22 O -0.700 6.700 23 H 0.044 0.956 24 H 0.054 0.946 25 H 0.042 0.958 26 H 0.062 0.938 27 H 0.070 0.930 28 H 0.074 0.926 29 H 0.127 0.873 30 H 0.122 0.878 31 H 0.402 0.598 32 H 0.122 0.878 33 H 0.088 0.912 34 H 0.159 0.841 35 H 0.150 0.850 36 H 0.156 0.844 37 H 0.165 0.835 38 H 0.319 0.681 39 H 0.317 0.683 40 H 0.122 0.878 41 H 0.127 0.873 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -11.731 13.249 26.392 31.776 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 -0.182 4.182 2 C -0.172 4.172 3 C -0.094 4.094 4 C -0.079 4.079 5 C -0.098 4.098 6 C -0.187 4.187 7 C 0.092 3.908 8 N -0.288 5.288 9 C 0.040 3.960 10 C -0.108 4.108 11 C -0.092 4.092 12 C -0.140 4.140 13 C -0.094 4.094 14 C -0.137 4.137 15 C 0.277 3.723 16 O -0.503 6.503 17 O -0.562 6.562 18 C -0.186 4.186 19 C -0.100 4.100 20 C 0.331 3.669 21 O -0.612 6.612 22 O -0.617 6.617 23 H 0.063 0.937 24 H 0.073 0.927 25 H 0.061 0.939 26 H 0.080 0.920 27 H 0.089 0.911 28 H 0.092 0.908 29 H 0.144 0.856 30 H 0.139 0.861 31 H 0.238 0.762 32 H 0.138 0.862 33 H 0.106 0.894 34 H 0.176 0.824 35 H 0.167 0.833 36 H 0.174 0.826 37 H 0.182 0.818 38 H 0.154 0.846 39 H 0.149 0.851 40 H 0.140 0.860 41 H 0.145 0.855 Dipole moment (debyes) X Y Z Total from point charges -12.545 12.668 26.993 32.350 hybrid contribution 1.286 1.308 -0.624 1.938 sum -11.259 13.977 26.369 31.897 Atomic orbital electron populations 1.21560 0.95598 1.01320 0.99739 1.22307 0.96425 0.94758 1.03666 1.20438 1.01759 0.95289 0.91948 1.20398 0.94062 0.96518 0.96948 1.20981 0.96056 0.95676 0.97132 1.20719 1.00493 1.04696 0.92789 1.17798 0.93837 0.93093 0.86072 1.44808 1.20409 1.51513 1.12118 1.20597 0.86488 0.95971 0.92949 1.20370 0.98656 0.92944 0.98853 1.21349 0.96763 0.99629 0.91440 1.21579 0.99619 0.95968 0.96828 1.21319 0.94590 0.94714 0.98736 1.21658 0.99534 1.03466 0.89072 1.29112 0.84310 0.84383 0.74461 1.93429 1.66760 1.56865 1.33204 1.93472 1.71981 1.53378 1.37347 1.20685 0.95980 1.02661 0.99293 1.20957 0.99598 0.97746 0.91743 1.18200 0.79518 0.85310 0.83828 1.90612 1.47610 1.72448 1.50559 1.90616 1.68173 1.21832 1.81049 0.93660 0.92723 0.93948 0.91966 0.91144 0.90785 0.85554 0.86050 0.76246 0.86194 0.89416 0.82375 0.83260 0.82645 0.81762 0.84577 0.85055 0.86027 0.85484 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -0.12 -2.68 8.68 37.16 0.32 -2.36 16 2 C -0.15 -3.73 2.79 -91.77 -0.26 -3.99 16 3 C -0.06 -1.22 4.18 -27.88 -0.12 -1.34 16 4 C -0.08 -1.34 4.71 -104.59 -0.49 -1.83 16 5 C -0.08 -1.20 7.97 -39.61 -0.32 -1.52 16 6 C -0.17 -2.17 9.31 -39.38 -0.37 -2.54 16 7 C 0.20 2.47 6.65 -83.79 -0.56 1.92 16 8 N -0.65 -6.56 4.95 -59.80 -0.30 -6.86 16 9 C 0.16 1.44 4.08 -5.19 -0.02 1.42 16 10 C -0.11 -0.80 5.28 -104.29 -0.55 -1.35 16 11 C -0.07 -0.28 9.66 -39.63 -0.38 -0.67 16 12 C -0.12 -0.32 10.04 -39.48 -0.40 -0.71 16 13 C -0.08 -0.27 10.03 -39.63 -0.40 -0.66 16 14 C -0.12 -0.90 9.75 -39.25 -0.38 -1.29 16 15 C 0.29 3.12 9.76 -38.72 -0.38 2.74 16 16 O -0.68 -11.58 13.35 -57.73 -0.77 -12.35 16 17 O -0.74 -14.50 17.25 -57.73 -1.00 -15.49 16 18 C -0.17 -2.16 9.90 -39.38 -0.39 -2.55 16 19 C -0.08 -1.25 9.69 -39.62 -0.38 -1.63 16 20 C 0.50 16.27 7.39 36.01 0.27 16.54 16 21 O -0.70 -24.67 16.82 -20.23 -0.34 -25.01 16 22 O -0.70 -25.35 17.83 -20.23 -0.36 -25.71 16 23 H 0.04 0.95 8.14 -51.93 -0.42 0.53 16 24 H 0.05 1.22 8.09 -51.93 -0.42 0.80 16 25 H 0.04 0.75 6.28 -51.93 -0.33 0.43 16 26 H 0.06 1.49 8.14 -51.93 -0.42 1.07 16 27 H 0.07 1.54 8.08 -51.93 -0.42 1.12 16 28 H 0.07 1.66 7.90 -51.93 -0.41 1.25 16 29 H 0.13 1.81 8.04 -52.49 -0.42 1.39 16 30 H 0.12 1.35 6.73 -52.49 -0.35 0.99 16 31 H 0.40 3.72 8.48 -40.82 -0.35 3.38 16 32 H 0.12 1.45 5.59 -51.93 -0.29 1.16 16 33 H 0.09 0.55 7.81 -51.93 -0.41 0.15 16 34 H 0.16 0.24 8.03 -52.49 -0.42 -0.19 16 35 H 0.15 -0.03 8.06 -52.49 -0.42 -0.46 16 36 H 0.16 0.09 8.06 -52.49 -0.42 -0.33 16 37 H 0.17 1.37 7.77 -52.48 -0.41 0.97 16 38 H 0.32 5.36 8.90 45.56 0.41 5.77 16 39 H 0.32 5.63 8.90 45.56 0.41 6.04 16 40 H 0.12 1.32 8.06 -52.49 -0.42 0.89 16 41 H 0.13 1.85 8.06 -52.49 -0.42 1.42 16 LS Contribution 349.17 15.07 5.26 5.26 Total: -1.00 -45.36 349.17 -8.25 -53.61 By element: Atomic # 1 Polarization: 32.33 SS G_CDS: -5.95 Total: 26.38 kcal Atomic # 6 Polarization: 4.98 SS G_CDS: -4.80 Total: 0.18 kcal Atomic # 7 Polarization: -6.56 SS G_CDS: -0.30 Total: -6.86 kcal Atomic # 8 Polarization: -76.10 SS G_CDS: -2.47 Total: -78.57 kcal Total LS contribution 5.26 Total: 5.26 kcal Total: -45.36 -8.25 -53.61 kcal The number of atoms in the molecule is 41 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. REAL300018336321.mol2 42 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 101.446 kcal (2) G-P(sol) polarization free energy of solvation -45.362 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 56.084 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.248 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 47.836 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.88 seconds