Wall clock time and date at job start Mon Jan 13 2020 19:04:48 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 1.53000 * 1 3 3 N 1.46500 * 109.47223 * 2 1 4 4 C 1.46504 * 119.99608 * 84.25347 * 3 2 1 5 5 C 1.50693 * 115.54953 * 82.78795 * 4 3 2 6 6 O 1.21920 * 120.00152 * 355.60538 * 5 4 3 7 7 O 1.21922 * 120.00077 * 175.61372 * 5 4 3 8 8 C 1.53003 * 117.49389 * 228.49376 * 4 3 2 9 9 C 1.52998 * 117.49909 * 297.11365 * 4 3 2 10 10 S 1.65597 * 120.00017 * 264.25641 * 3 2 1 11 11 O 1.42097 * 106.39738 * 197.21317 * 10 3 2 12 12 O 1.42104 * 106.40068 * 330.13293 * 10 3 2 13 13 C 1.76192 * 107.21845 * 83.67336 * 10 3 2 14 14 C 1.38210 * 120.00067 * 276.18634 * 13 10 3 15 15 C 1.38261 * 120.00455 * 180.02562 * 14 13 10 16 16 C 1.38216 * 119.99602 * 359.97438 * 15 14 13 17 17 C 1.38259 * 120.00011 * 359.97438 * 16 15 14 18 Xx 1.81005 * 119.99973 * 179.97438 * 17 16 15 19 18 F 8.61568 * 69.80687 * 345.62773 * 2 1 3 20 19 F 1.61003 * 89.99717 * 314.99986 * 18 17 16 21 20 F 1.60997 * 89.99814 * 134.99968 * 18 17 16 22 21 F 1.60998 * 89.99824 * 44.99833 * 18 17 16 23 22 F 1.60997 * 89.99707 * 225.00015 * 18 17 16 24 23 C 1.38210 * 119.99888 * 359.81555 * 17 16 15 25 24 H 1.09002 * 109.47414 * 293.89967 * 1 2 3 26 25 H 1.08998 * 109.47092 * 53.89957 * 1 2 3 27 26 H 1.09001 * 109.47578 * 173.90259 * 1 2 3 28 27 H 1.08998 * 109.47184 * 120.00284 * 2 1 3 29 28 H 1.08997 * 109.46807 * 239.99755 * 2 1 3 30 29 H 1.09001 * 117.49097 * 214.98111 * 8 4 3 31 30 H 1.08996 * 117.49916 * 359.97438 * 8 4 3 32 31 H 1.09005 * 117.50112 * 0.02562 * 9 4 3 33 32 H 1.09000 * 117.50046 * 145.02436 * 9 4 3 34 33 H 1.08001 * 119.99992 * 359.97438 * 14 13 10 35 34 H 1.07991 * 120.00193 * 179.97438 * 15 14 13 36 35 H 1.07998 * 120.00045 * 179.97438 * 16 15 14 37 36 H 1.08004 * 119.99930 * 180.02562 * 24 17 16 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 7 2.0184 1.3812 0.0000 4 6 2.1427 2.1141 1.2624 5 6 3.4059 1.8553 2.0424 6 8 4.2031 1.0197 1.6519 7 8 3.6305 2.4815 3.0642 8 6 1.5514 3.5240 1.3219 9 6 0.8618 2.3734 2.0579 10 16 2.4297 2.1140 -1.4269 11 8 3.2222 3.2426 -1.0844 12 8 2.8807 1.0814 -2.2928 13 6 0.9453 2.7451 -2.1360 14 6 0.1333 1.9183 -2.8891 15 6 -1.0313 2.4135 -3.4460 16 6 -1.3836 3.7354 -3.2491 17 6 -0.5718 4.5623 -2.4948 18 9 -1.4440 7.8330 -2.0071 19 9 -1.3980 6.4285 -3.7999 20 9 -0.6679 6.1586 -0.6753 21 9 -2.5464 5.8437 -1.9228 22 9 0.4805 6.7434 -2.5524 23 6 0.5900 4.0660 -1.9346 24 1 -0.3634 0.4163 0.9395 25 1 -0.3633 0.6055 -0.8303 26 1 -0.3634 -1.0218 -0.1092 27 1 1.8933 -0.5139 0.8899 28 1 1.8933 -0.5139 -0.8899 29 1 2.0761 4.2647 1.9253 30 1 1.0702 3.9063 0.4217 31 1 -0.0735 1.9984 1.6422 32 1 0.9327 2.3573 3.1455 33 1 0.4088 0.8854 -3.0433 34 1 -1.6655 1.7676 -4.0348 35 1 -2.2930 4.1225 -3.6844 36 1 1.2240 4.7117 -1.3450 RHF calculation, no. of doubly occupied orbitals= 66 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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 REAL300008035889.mol2 37 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 19:04:48 Heat of formation + Delta-G solvation = 248.535816 kcal Electronic energy + Delta-G solvation = -35334.329663 eV Core-core repulsion = 29536.672042 eV Total energy + Delta-G solvation = -5797.657621 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 10.29 seconds Orbital eigenvalues (eV) -43.46356 -43.39449 -42.78710 -42.56014 -42.43108 -40.42809 -38.64404 -37.29853 -35.96328 -35.78640 -33.91101 -32.57340 -32.20171 -31.89295 -29.57306 -24.37971 -23.53670 -23.07270 -22.58598 -21.87739 -19.44879 -18.68871 -17.89675 -16.88351 -16.70231 -16.62292 -15.77159 -15.20916 -14.89935 -14.69101 -14.63797 -14.27868 -14.19302 -13.86158 -13.73547 -13.51003 -13.37316 -13.28897 -13.17626 -13.08044 -13.01870 -12.93108 -12.86953 -12.67926 -12.50391 -12.34852 -12.26824 -12.14751 -12.09152 -12.00183 -11.94748 -11.72105 -11.44709 -11.31079 -11.11781 -11.01665 -10.82441 -10.59659 -10.26401 -10.15709 -9.95393 -9.51355 -9.20972 -7.75426 -7.62942 -7.12611 -4.05197 -3.75480 -2.46542 -0.47095 -0.11697 0.24055 2.13516 2.94574 3.29064 3.46385 3.71270 3.87331 3.94960 4.00856 4.05659 4.50936 4.59829 4.82294 4.94266 4.99155 5.04065 5.20217 5.23987 5.31487 5.34623 5.37554 5.41348 5.68967 5.92524 6.04860 6.17143 6.25779 6.38665 6.50762 6.61245 6.75934 7.03712 10.40060 10.82099 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.013302 B = 0.004726 C = 0.004201 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2104.400413 B = 5923.012688 C = 6662.934819 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.182 4.182 2 C 0.113 3.887 3 N -0.927 5.927 4 C 0.049 3.951 5 C 0.529 3.471 6 O -0.677 6.677 7 O -0.679 6.679 8 C -0.162 4.162 9 C -0.163 4.163 10 S 2.679 3.321 11 O -0.920 6.920 12 O -0.938 6.938 13 C -0.633 4.633 14 C -0.009 4.009 15 C -0.087 4.087 16 C -0.064 4.064 17 C 0.341 3.659 18 F -0.003 7.003 19 F -0.245 7.245 20 F -0.209 7.209 21 F -0.185 7.185 22 F -0.112 7.112 23 C -0.016 4.016 24 H 0.069 0.931 25 H 0.045 0.955 26 H 0.070 0.930 27 H 0.098 0.902 28 H 0.089 0.911 29 H 0.118 0.882 30 H 0.076 0.924 31 H 0.092 0.908 32 H 0.107 0.893 33 H 0.178 0.822 34 H 0.182 0.818 35 H 0.184 0.816 36 H 0.193 0.807 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.309 -3.242 -13.950 20.964 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 -0.241 4.241 2 C -0.012 4.012 3 N -0.765 5.765 4 C -0.042 4.042 5 C 0.360 3.640 6 O -0.591 6.591 7 O -0.594 6.594 8 C -0.200 4.200 9 C -0.202 4.202 10 S 2.761 3.239 11 O -0.909 6.909 12 O -0.928 6.928 13 C -0.710 4.710 14 C -0.027 4.027 15 C -0.105 4.105 16 C -0.081 4.081 17 C 0.332 3.668 18 F -0.003 7.003 19 F -0.242 7.242 20 F -0.206 7.206 21 F -0.184 7.184 22 F -0.111 7.111 23 C -0.035 4.035 24 H 0.088 0.912 25 H 0.064 0.936 26 H 0.089 0.911 27 H 0.116 0.884 28 H 0.107 0.893 29 H 0.136 0.864 30 H 0.094 0.906 31 H 0.111 0.889 32 H 0.125 0.875 33 H 0.195 0.805 34 H 0.200 0.800 35 H 0.202 0.798 36 H 0.210 0.790 Dipole moment (debyes) X Y Z Total from point charges -14.166 -3.240 -14.134 20.272 hybrid contribution -1.642 1.612 -0.144 2.305 sum -15.808 -1.628 -14.278 21.363 Atomic orbital electron populations 1.22516 0.96896 1.02160 1.02495 1.21370 0.92799 0.81650 1.05358 1.56585 1.80573 1.20892 1.18475 1.23444 1.00012 0.94364 0.86346 1.17383 0.82202 0.81639 0.82744 1.90644 1.50092 1.42727 1.75633 1.90682 1.79604 1.58776 1.30316 1.23186 1.02883 0.91752 1.02198 1.23221 0.94738 1.01994 1.00247 1.03172 0.73456 0.74174 0.73079 1.93644 1.63158 1.51704 1.82438 1.93587 1.76942 1.56470 1.65848 1.32711 1.26507 0.97439 1.14385 1.21587 0.91049 1.01307 0.88807 1.21628 0.97791 0.90251 1.00801 1.22068 1.01259 0.89952 0.94863 1.26780 0.93787 0.43252 1.02932 1.99967 1.90969 1.09741 1.99586 1.99924 1.53472 1.97099 1.73706 1.99926 1.89903 1.92998 1.37726 1.99916 1.90301 1.28419 1.99745 1.99956 1.95394 1.97188 1.18585 1.21533 0.93036 0.93140 0.95775 0.91224 0.93619 0.91141 0.88392 0.89315 0.86412 0.90599 0.88945 0.87460 0.80517 0.80050 0.79849 0.79049 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 192. 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 -0.18 -1.83 9.86 37.16 0.37 -1.47 16 2 C 0.11 1.66 6.39 -4.04 -0.03 1.64 16 3 N -0.93 -17.17 2.67 -101.70 -0.27 -17.45 16 4 C 0.05 1.11 1.79 -132.97 -0.24 0.87 16 5 C 0.53 16.24 7.81 36.00 0.28 16.53 16 6 O -0.68 -22.67 17.67 -20.23 -0.36 -23.03 16 7 O -0.68 -22.88 17.37 -20.23 -0.35 -23.23 16 8 C -0.16 -3.25 8.79 -26.73 -0.23 -3.48 16 9 C -0.16 -3.02 9.48 -26.73 -0.25 -3.27 16 10 S 2.68 46.02 5.23 -107.50 -0.56 45.46 16 11 O -0.92 -19.47 15.59 -57.17 -0.89 -20.36 16 12 O -0.94 -16.30 16.15 -57.17 -0.92 -17.23 16 13 C -0.63 -7.39 5.82 -39.58 -0.23 -7.62 16 14 C -0.01 -0.06 7.81 -39.58 -0.31 -0.37 16 15 C -0.09 -0.39 10.05 -39.58 -0.40 -0.79 16 16 C -0.06 -0.47 8.62 -39.58 -0.34 -0.81 16 17 C 0.34 4.07 4.82 -39.58 -0.19 3.88 16 18 F 0.00 -0.05 16.66 2.25 0.04 -0.01 16 19 F -0.25 -3.94 15.32 2.25 0.03 -3.91 16 20 F -0.21 -3.75 15.30 2.25 0.03 -3.71 16 21 F -0.19 -2.96 15.31 2.25 0.03 -2.93 16 22 F -0.11 -1.92 15.32 2.25 0.03 -1.88 16 23 C -0.02 -0.21 6.64 -39.58 -0.26 -0.47 16 24 H 0.07 0.76 5.72 -51.93 -0.30 0.46 16 25 H 0.04 0.36 6.23 -51.93 -0.32 0.04 16 26 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 27 H 0.10 1.64 8.11 -51.93 -0.42 1.22 16 28 H 0.09 1.14 7.00 -51.93 -0.36 0.78 16 29 H 0.12 2.56 7.97 -51.93 -0.41 2.15 16 30 H 0.08 1.28 5.10 -51.93 -0.27 1.01 16 31 H 0.09 1.35 5.82 -51.93 -0.30 1.05 16 32 H 0.11 2.10 8.13 -51.93 -0.42 1.68 16 33 H 0.18 0.82 7.77 -52.49 -0.41 0.41 16 34 H 0.18 -0.01 8.06 -52.49 -0.42 -0.44 16 35 H 0.18 1.06 7.40 -52.49 -0.39 0.67 16 36 H 0.19 2.72 5.84 -52.48 -0.31 2.41 16 LS Contribution 331.75 15.07 5.00 5.00 Total: -1.00 -42.32 331.75 -4.78 -47.09 By element: Atomic # 1 Polarization: 16.31 SS G_CDS: -4.76 Total: 11.55 kcal Atomic # 6 Polarization: 6.46 SS G_CDS: -1.84 Total: 4.63 kcal Atomic # 7 Polarization: -17.17 SS G_CDS: -0.27 Total: -17.45 kcal Atomic # 8 Polarization: -81.32 SS G_CDS: -2.52 Total: -83.84 kcal Atomic # 9 Polarization: -12.62 SS G_CDS: 0.18 Total: -12.45 kcal Atomic # 16 Polarization: 46.02 SS G_CDS: -0.56 Total: 45.46 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -42.32 -4.78 -47.09 kcal The number of atoms in the molecule is 36 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. REAL300008035889.mol2 37 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 295.628 kcal (2) G-P(sol) polarization free energy of solvation -42.317 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 253.312 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.776 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.093 kcal (6) G-S(sol) free energy of system = (1) + (5) 248.536 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.29 seconds