Wall clock time and date at job start Mon Jan 13 2020 20:05:42 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 1.21539 * 1 3 3 N 1.34773 * 119.99636 * 2 1 4 4 C 1.39688 * 120.00395 * 354.50016 * 3 2 1 5 5 C 1.38723 * 120.11950 * 334.98937 * 4 3 2 6 6 C 1.38170 * 120.05135 * 179.97438 * 5 4 3 7 7 C 1.38456 * 120.30442 * 0.02562 * 6 5 4 8 8 Cl 1.73601 * 119.88264 * 180.02562 * 7 6 5 9 9 C 1.38180 * 120.24417 * 0.02562 * 7 6 5 10 10 C 1.39193 * 119.93696 * 359.70535 * 9 7 6 11 11 C 1.48394 * 120.14962 * 180.27399 * 10 9 7 12 12 N 1.32883 * 126.66512 * 179.97438 * 11 10 9 13 13 N 1.28925 * 107.54995 * 179.89637 * 12 11 10 14 14 N 1.28738 * 109.11262 * 0.37410 * 13 12 11 15 15 N 1.28929 * 109.11690 * 359.76541 * 14 13 12 16 16 C 1.48051 * 120.00064 * 179.97438 * 2 1 3 17 17 C 1.39532 * 119.96857 * 180.02562 * 16 2 1 18 18 C 1.37972 * 119.91399 * 179.97438 * 17 16 2 19 19 C 1.39059 * 119.90332 * 359.97438 * 18 17 16 20 Xx 1.57085 * 132.77370 * 179.97438 * 19 18 17 21 20 O 1.42007 * 126.47059 * 0.05247 * 20 19 18 22 21 O 1.42077 * 107.05679 * 180.02562 * 20 19 18 23 22 C 1.42645 * 108.79867 * 359.97438 * 22 20 19 24 23 C 1.39489 * 120.35272 * 0.02562 * 19 18 17 25 24 C 1.37845 * 119.79973 * 0.02562 * 24 19 18 26 25 H 0.96999 * 119.99574 * 174.50055 * 3 2 1 27 26 H 1.07997 * 119.97544 * 359.97438 * 5 4 3 28 27 H 1.08005 * 119.85097 * 180.02562 * 6 5 4 29 28 H 1.07992 * 120.03285 * 179.97438 * 9 7 6 30 29 H 1.08001 * 120.04310 * 359.97438 * 17 16 2 31 30 H 1.07996 * 120.05063 * 179.97438 * 18 17 16 32 31 H 0.96697 * 113.99823 * 179.97438 * 21 20 19 33 32 H 1.09001 * 109.50449 * 119.99043 * 23 22 20 34 33 H 1.08999 * 109.50564 * 240.06142 * 23 22 20 35 34 H 1.08004 * 120.01225 * 180.27370 * 25 24 19 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 1.2154 0.0000 0.0000 3 7 1.8892 1.1672 0.0000 4 6 1.1956 2.3742 -0.1159 5 6 -0.0475 2.4064 -0.7308 6 6 -0.7326 3.6009 -0.8443 7 6 -0.1841 4.7708 -0.3468 8 17 -1.0547 6.2654 -0.4946 9 6 1.0537 4.7532 0.2671 10 6 1.7502 3.5545 0.3918 11 6 3.0771 3.5291 1.0556 12 7 3.8496 2.4645 1.2445 13 7 4.9150 2.8603 1.8532 14 7 4.8360 4.1286 2.0594 15 7 3.7211 4.5655 1.5817 16 6 1.9557 -1.2822 0.0006 17 6 3.3510 -1.2814 0.0011 18 6 4.0397 -2.4769 0.0022 19 6 3.3413 -3.6793 0.0033 20 8 5.1420 -5.6525 0.0049 21 8 2.6265 -5.9781 0.0045 22 6 1.4883 -5.1183 0.0046 23 6 1.9464 -3.6843 0.0027 24 6 1.2571 -2.4905 0.0006 25 1 2.8558 1.1691 0.0805 26 1 -0.4802 1.4971 -1.1211 27 1 -1.7004 3.6222 -1.3232 28 1 1.4785 5.6677 0.6535 29 1 3.8912 -0.3462 0.0007 30 1 5.1197 -2.4789 0.0022 31 1 5.2196 -6.6164 0.0057 32 1 0.8881 -5.3089 -0.8852 33 1 0.8890 -5.3079 0.8951 34 1 0.1771 -2.4903 0.0046 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300019896646.mol2 35 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 20:05:42 Heat of formation + Delta-G solvation = 192.641980 kcal Electronic energy + Delta-G solvation = -27772.798992 eV Core-core repulsion = 23355.162014 eV Total energy + Delta-G solvation = -4417.636978 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.061 amu Computer time = 3.67 seconds Orbital eigenvalues (eV) -41.58444 -41.02576 -39.69625 -38.28286 -36.34792 -35.37856 -34.66084 -32.33638 -32.05009 -31.84744 -31.52818 -31.05770 -29.37869 -28.46861 -25.91704 -24.47298 -23.44583 -22.56279 -22.29964 -20.80207 -20.25408 -20.09890 -18.24403 -17.36924 -16.60864 -15.88771 -15.72657 -15.53227 -15.37974 -15.09367 -14.82337 -14.55630 -14.50375 -14.46342 -14.31683 -13.90397 -13.63062 -13.48711 -13.31710 -13.02676 -12.71551 -12.06065 -11.87043 -11.84937 -11.44347 -10.84006 -10.77165 -10.62814 -10.28607 -10.18629 -9.97737 -9.91762 -9.44499 -9.38337 -9.33768 -9.05091 -8.90409 -8.86554 -8.13818 -7.42395 -5.84785 -2.22163 -0.15427 0.34327 1.17962 1.43214 2.23381 2.30583 2.80908 3.07554 3.58673 3.73456 3.77274 4.06204 4.10845 4.15003 4.32045 4.41621 4.70631 4.79450 5.01781 5.09448 5.21869 5.25527 5.26488 5.27111 5.37527 5.43953 5.52718 5.56849 5.68102 6.00549 6.15484 6.20373 6.27601 6.39101 6.49169 6.96625 7.03633 7.12200 7.30264 7.48817 7.61134 7.93406 8.09968 10.83548 Molecular weight = 343.06amu Principal moments of inertia in cm(-1) A = 0.013922 B = 0.003137 C = 0.002594 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2010.661748 B = 8923.176211 C =10792.269990 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.517 6.517 2 C 0.558 3.442 3 N -0.639 5.639 4 C 0.160 3.840 5 C -0.120 4.120 6 C -0.101 4.101 7 C -0.048 4.048 8 Cl -0.079 7.079 9 C -0.072 4.072 10 C 0.027 3.973 11 C 0.088 3.912 12 N -0.394 5.394 13 N -0.177 5.177 14 N -0.179 5.179 15 N -0.358 5.358 16 C -0.111 4.111 17 C -0.039 4.039 18 C -0.123 4.123 19 C 0.280 3.720 20 O -0.564 6.564 21 O -0.449 6.449 22 C 0.092 3.908 23 C -0.087 4.087 24 C -0.038 4.038 25 H 0.430 0.570 26 H 0.154 0.846 27 H 0.134 0.866 28 H 0.145 0.855 29 H 0.175 0.825 30 H 0.176 0.824 31 H 0.352 0.648 32 H 0.074 0.926 33 H 0.074 0.926 34 H 0.177 0.823 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.101 -6.741 -7.058 13.345 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 -0.394 6.394 2 C 0.345 3.655 3 N -0.288 5.288 4 C 0.062 3.938 5 C -0.140 4.140 6 C -0.122 4.122 7 C -0.075 4.075 8 Cl -0.051 7.051 9 C -0.094 4.094 10 C 0.021 3.979 11 C -0.190 4.190 12 N -0.261 5.261 13 N -0.168 5.168 14 N -0.170 5.170 15 N -0.223 5.223 16 C -0.114 4.114 17 C -0.058 4.058 18 C -0.140 4.140 19 C 0.265 3.735 20 O -0.397 6.397 21 O -0.390 6.390 22 C 0.010 3.990 23 C -0.088 4.088 24 C -0.056 4.056 25 H 0.277 0.723 26 H 0.172 0.828 27 H 0.152 0.848 28 H 0.163 0.837 29 H 0.192 0.808 30 H 0.194 0.806 31 H 0.189 0.811 32 H 0.091 0.909 33 H 0.092 0.908 34 H 0.194 0.806 Dipole moment (debyes) X Y Z Total from point charges -8.796 -6.158 -6.535 12.569 hybrid contribution 0.130 -0.826 -0.167 0.853 sum -8.666 -6.984 -6.702 12.992 Atomic orbital electron populations 1.90745 1.12812 1.87100 1.48760 1.17991 0.87097 0.83282 0.77142 1.43791 1.13310 1.03227 1.68484 1.17675 0.93341 0.84663 0.98075 1.21171 0.93902 0.98955 1.00004 1.20842 1.00408 0.90294 1.00625 1.20710 0.94456 0.87258 1.05104 1.98338 1.76211 1.33614 1.96905 1.20867 0.92228 0.98331 0.97967 1.17236 0.91627 0.91609 0.97432 1.23502 0.97504 0.89513 1.08500 1.74077 1.02609 1.28801 1.20581 1.77925 1.15905 1.07076 1.15849 1.78024 1.13054 1.05246 1.20666 1.74939 1.03234 1.28904 1.15214 1.20164 0.93593 0.94223 1.03398 1.21600 0.92673 0.96068 0.95426 1.21627 1.04989 0.85840 1.01571 1.30985 0.80096 0.59131 1.03299 1.93514 1.21123 1.25066 1.99990 1.94947 1.18887 1.27878 1.97247 1.20641 0.92747 0.84250 1.01376 1.23143 0.86579 0.97837 1.01213 1.21084 1.02118 0.87296 0.95141 0.72275 0.82836 0.84832 0.83708 0.80787 0.80637 0.81126 0.90876 0.90833 0.80619 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 48. 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 -0.52 -7.91 13.50 5.33 0.07 -7.84 16 2 C 0.56 7.83 7.58 -12.24 -0.09 7.74 16 3 N -0.64 -10.27 4.96 -10.48 -0.05 -10.33 16 4 C 0.16 2.81 6.43 -83.46 -0.54 2.28 16 5 C -0.12 -1.82 8.71 -39.43 -0.34 -2.17 16 6 C -0.10 -1.42 9.81 -39.53 -0.39 -1.81 16 7 C -0.05 -0.74 6.31 -39.52 -0.25 -0.99 16 8 Cl -0.08 -1.07 28.95 -51.86 -1.50 -2.57 16 9 C -0.07 -1.31 9.47 -39.25 -0.37 -1.68 16 10 C 0.03 0.54 5.89 -104.72 -0.62 -0.08 16 11 C 0.09 2.12 7.88 -156.42 -1.23 0.89 16 12 N -0.39 -9.55 9.58 32.13 0.31 -9.24 16 13 N -0.18 -4.74 13.45 60.35 0.81 -3.93 16 14 N -0.18 -4.99 13.45 60.35 0.81 -4.18 16 15 N -0.36 -9.57 12.15 32.13 0.39 -9.18 16 16 C -0.11 -1.22 5.88 -104.89 -0.62 -1.83 16 17 C -0.04 -0.40 9.53 -39.20 -0.37 -0.77 16 18 C -0.12 -1.18 10.08 -39.37 -0.40 -1.58 16 19 C 0.28 3.22 10.27 -38.81 -0.40 2.82 16 20 O -0.56 -9.05 18.54 -56.58 -1.05 -10.10 16 21 O -0.45 -7.08 15.05 -56.58 -0.85 -7.93 16 22 C 0.09 1.00 7.74 35.93 0.28 1.28 16 23 C -0.09 -0.88 6.30 -104.38 -0.66 -1.53 16 24 C -0.04 -0.35 9.58 -39.23 -0.38 -0.73 16 25 H 0.43 7.12 3.99 -40.82 -0.16 6.96 16 26 H 0.15 2.19 5.79 -52.49 -0.30 1.89 16 27 H 0.13 1.50 8.06 -52.48 -0.42 1.08 16 28 H 0.15 2.69 7.88 -52.49 -0.41 2.27 16 29 H 0.18 1.80 6.40 -52.49 -0.34 1.47 16 30 H 0.18 1.41 8.06 -52.49 -0.42 0.99 16 31 H 0.35 4.49 9.30 45.56 0.42 4.92 16 32 H 0.07 0.67 8.14 -51.93 -0.42 0.24 16 33 H 0.07 0.69 8.14 -51.93 -0.42 0.27 16 34 H 0.18 1.37 7.64 -52.48 -0.40 0.97 16 LS Contribution 324.50 15.07 4.89 4.89 Total: -1.00 -32.08 324.50 -5.43 -37.51 By element: Atomic # 1 Polarization: 23.93 SS G_CDS: -2.89 Total: 21.05 kcal Atomic # 6 Polarization: 8.22 SS G_CDS: -6.37 Total: 1.85 kcal Atomic # 7 Polarization: -39.12 SS G_CDS: 2.27 Total: -36.85 kcal Atomic # 8 Polarization: -24.04 SS G_CDS: -1.83 Total: -25.87 kcal Atomic # 17 Polarization: -1.07 SS G_CDS: -1.50 Total: -2.57 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -32.08 -5.43 -37.51 kcal The number of atoms in the molecule is 34 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. REAL300019896646.mol2 35 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 230.152 kcal (2) G-P(sol) polarization free energy of solvation -32.084 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 198.068 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.426 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -37.510 kcal (6) G-S(sol) free energy of system = (1) + (5) 192.642 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.67 seconds