Wall clock time and date at job start Mon Jan 13 2020 21:49:52 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 1.53006 * 1 3 3 C 1.52997 * 109.47164 * 2 1 4 4 N 1.46494 * 109.47140 * 295.00115 * 3 2 1 5 5 S 1.65607 * 119.99944 * 165.00327 * 4 3 2 6 6 O 1.42098 * 106.40161 * 178.53820 * 5 4 3 7 7 O 1.42102 * 106.39817 * 311.45422 * 5 4 3 8 8 C 1.76201 * 107.21851 * 64.99604 * 5 4 3 9 9 C 1.38233 * 120.00107 * 270.27095 * 8 5 4 10 10 C 1.38229 * 120.00419 * 179.97438 * 9 8 5 11 11 C 1.38237 * 119.99810 * 359.97438 * 10 9 8 12 Xx 1.80996 * 120.00089 * 179.97438 * 11 10 9 13 12 F 9.79242 * 143.48796 * 351.86473 * 2 1 3 14 13 F 1.61007 * 90.00061 * 134.99714 * 12 11 10 15 14 F 1.60995 * 90.00194 * 314.99809 * 12 11 10 16 15 F 1.61004 * 90.00218 * 224.99867 * 12 11 10 17 16 F 1.61005 * 90.00125 * 44.99950 * 12 11 10 18 17 C 1.38239 * 120.00155 * 359.95127 * 11 10 9 19 18 C 1.38236 * 119.99692 * 359.86283 * 18 11 10 20 19 C 1.52999 * 109.46623 * 119.99900 * 2 1 3 21 20 C 1.50704 * 109.47295 * 65.00435 * 20 2 1 22 21 O 1.21928 * 119.99615 * 359.97438 * 21 20 2 23 22 O 1.21924 * 120.00117 * 179.97438 * 21 20 2 24 23 H 1.09001 * 109.47002 * 59.99738 * 1 2 3 25 24 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 26 25 H 1.09000 * 109.47050 * 300.00004 * 1 2 3 27 26 H 1.09000 * 109.47050 * 239.99996 * 2 1 3 28 27 H 1.09006 * 109.47396 * 55.00290 * 3 2 1 29 28 H 1.09001 * 109.46992 * 174.99449 * 3 2 1 30 29 H 0.96992 * 120.00220 * 344.99278 * 4 3 2 31 30 H 1.08005 * 119.99627 * 359.97438 * 9 8 5 32 31 H 1.07997 * 120.00591 * 179.97438 * 10 9 8 33 32 H 1.07994 * 120.00278 * 180.02562 * 18 11 10 34 33 H 1.07998 * 120.00181 * 180.02562 * 19 18 11 35 34 H 1.09000 * 109.46738 * 184.99930 * 20 2 1 36 35 H 1.08994 * 109.47465 * 305.00017 * 20 2 1 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 1.5301 0.0000 0.0000 3 6 2.0401 1.4425 0.0000 4 7 1.6525 2.0974 -1.2517 5 16 1.7357 3.7461 -1.3839 6 8 1.3328 4.0633 -2.7091 7 8 1.0963 4.2739 -0.2298 8 6 3.4353 4.1942 -1.2598 9 6 3.9901 4.4654 -0.0231 10 6 5.3235 4.8164 0.0743 11 6 6.1024 4.8957 -1.0650 12 9 9.4005 5.7678 -0.8245 13 9 8.2357 4.1669 -1.9517 14 9 7.4608 6.5449 0.0765 15 9 7.6741 6.3614 -2.1830 16 9 8.0224 4.3505 0.3078 17 6 5.5480 4.6230 -2.3017 18 6 4.2155 4.2683 -2.3986 19 6 2.0399 -0.7212 1.2493 20 6 1.6413 -2.1734 1.1889 21 8 1.0076 -2.5924 0.2352 22 8 1.9524 -2.9291 2.0937 23 1 -0.3633 0.5139 -0.8900 24 1 -0.3633 -1.0276 0.0005 25 1 -0.3633 0.5138 0.8900 26 1 1.8934 -0.5138 -0.8900 27 1 1.6055 1.9816 0.8419 28 1 3.1264 1.4437 0.0897 29 1 1.3473 1.5655 -2.0032 30 1 3.3817 4.4030 0.8671 31 1 5.7569 5.0287 1.0405 32 1 6.1565 4.6845 -3.1917 33 1 3.7824 4.0548 -3.3647 34 1 3.1263 -0.6443 1.2952 35 1 1.6053 -0.2618 2.1370 RHF calculation, no. of doubly occupied orbitals= 64 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300007684424.mol2 36 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 21:49:52 Heat of formation + Delta-G solvation = 194.810217 kcal Electronic energy + Delta-G solvation = -31331.111314 eV Core-core repulsion = 25659.350117 eV Total energy + Delta-G solvation = -5671.761197 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 12.49 seconds Orbital eigenvalues (eV) -43.69046 -43.64080 -43.02897 -42.80637 -42.65260 -40.62143 -37.96462 -37.68274 -36.38627 -36.18483 -32.76699 -32.63864 -32.30838 -31.93234 -26.71509 -25.73753 -24.24910 -23.95610 -20.53105 -20.11145 -18.96175 -17.90773 -17.42791 -17.01787 -16.20960 -16.07860 -15.82385 -15.17375 -15.01295 -14.84787 -14.65521 -14.46500 -14.08738 -14.02386 -13.78086 -13.61002 -13.52685 -13.46103 -13.37082 -13.17061 -12.90681 -12.81380 -12.71569 -12.63918 -12.60434 -12.51208 -12.44727 -12.28552 -12.27991 -11.95072 -11.77044 -11.57904 -11.46127 -11.26794 -10.76860 -10.53853 -10.45962 -10.22219 -10.17781 -10.13590 -9.70260 -7.63226 -7.51083 -7.07082 -4.31132 -3.96896 -2.72424 -0.79858 -0.21523 -0.19362 1.88725 2.52104 3.06947 3.15578 3.24386 3.39692 3.78770 4.14602 4.27320 4.31699 4.59425 4.61609 4.83083 4.87533 5.14500 5.17233 5.37798 5.43649 5.56556 5.92521 6.09807 6.22019 6.49192 6.56377 6.68681 6.81430 6.93017 7.03929 7.24537 10.54718 10.91291 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.012398 B = 0.003215 C = 0.002767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2257.799409 B = 8708.259337 C =10117.748650 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.148 4.148 2 C -0.070 4.070 3 C 0.109 3.891 4 N -1.101 6.101 5 S 2.697 3.303 6 O -0.946 6.946 7 O -0.937 6.937 8 C -0.675 4.675 9 C 0.033 3.967 10 C -0.129 4.129 11 C 0.409 3.591 12 F -0.001 7.001 13 F -0.118 7.118 14 F -0.179 7.179 15 F -0.242 7.242 16 F -0.216 7.216 17 C -0.130 4.130 18 C 0.035 3.965 19 C -0.181 4.181 20 C 0.492 3.508 21 O -0.693 6.693 22 O -0.705 6.705 23 H 0.038 0.962 24 H 0.090 0.910 25 H 0.041 0.959 26 H 0.079 0.921 27 H 0.081 0.919 28 H 0.063 0.937 29 H 0.425 0.575 30 H 0.192 0.808 31 H 0.189 0.811 32 H 0.187 0.813 33 H 0.192 0.808 34 H 0.059 0.941 35 H 0.061 0.939 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.168 20.746 -8.131 22.874 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 -0.205 4.205 2 C -0.091 4.091 3 C -0.016 4.016 4 N -0.865 5.865 5 S 2.780 3.220 6 O -0.936 6.936 7 O -0.927 6.927 8 C -0.755 4.755 9 C 0.014 3.986 10 C -0.147 4.147 11 C 0.401 3.599 12 F -0.001 7.001 13 F -0.117 7.117 14 F -0.177 7.177 15 F -0.239 7.239 16 F -0.213 7.213 17 C -0.148 4.148 18 C 0.016 3.984 19 C -0.222 4.222 20 C 0.327 3.673 21 O -0.609 6.609 22 O -0.621 6.621 23 H 0.057 0.943 24 H 0.108 0.892 25 H 0.060 0.940 26 H 0.097 0.903 27 H 0.100 0.900 28 H 0.081 0.919 29 H 0.262 0.738 30 H 0.209 0.791 31 H 0.206 0.794 32 H 0.204 0.796 33 H 0.208 0.792 34 H 0.077 0.923 35 H 0.080 0.920 Dipole moment (debyes) X Y Z Total from point charges 4.478 21.059 -8.093 23.000 hybrid contribution 2.328 0.472 -0.060 2.376 sum 6.806 21.531 -8.153 24.008 Atomic orbital electron populations 1.21930 0.94749 1.04441 0.99403 1.20963 0.97025 0.90430 1.00648 1.21801 0.99159 0.96859 0.83818 1.55428 1.81768 1.25510 1.23816 1.02264 0.72701 0.72965 0.74044 1.93636 1.79705 1.82953 1.37283 1.93649 1.70274 1.77840 1.50894 1.32093 1.30039 1.14304 0.99092 1.21315 0.89345 0.89597 0.98312 1.21980 0.90634 1.01537 1.00576 1.27118 0.41583 0.96757 0.94470 1.99968 1.12098 1.94799 1.93264 1.99956 1.97339 1.68459 1.45942 1.99916 1.30777 1.94138 1.92897 1.99926 1.92289 1.37589 1.94091 1.99928 1.97390 1.99512 1.24431 1.21996 0.94293 1.01101 0.97388 1.21249 0.87100 0.90225 0.99807 1.22672 1.00249 1.03303 0.95957 1.18194 0.79088 0.85919 0.84052 1.90570 1.50073 1.79444 1.40816 1.90641 1.65946 1.59692 1.45869 0.94257 0.89158 0.94003 0.90264 0.90049 0.91865 0.73760 0.79132 0.79381 0.79601 0.79152 0.92284 0.92032 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 292. 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 -2.63 8.82 37.16 0.33 -2.30 16 2 C -0.07 -1.21 2.06 -90.62 -0.19 -1.40 16 3 C 0.11 1.23 5.61 -4.05 -0.02 1.20 16 4 N -1.10 -9.61 5.53 -10.62 -0.06 -9.67 16 5 S 2.70 21.11 5.74 -107.50 -0.62 20.49 16 6 O -0.95 -9.10 17.28 -57.17 -0.99 -10.09 16 7 O -0.94 -9.81 16.76 -57.17 -0.96 -10.77 16 8 C -0.67 -3.76 5.95 -39.58 -0.24 -4.00 16 9 C 0.03 0.16 9.52 -39.59 -0.38 -0.21 16 10 C -0.13 -0.80 8.62 -39.58 -0.34 -1.14 16 11 C 0.41 3.41 4.82 -39.58 -0.19 3.21 16 12 F 0.00 -0.02 16.66 2.25 0.04 0.02 16 13 F -0.12 -1.55 15.32 2.25 0.03 -1.51 16 14 F -0.18 -2.48 15.31 2.25 0.03 -2.44 16 15 F -0.24 -3.35 15.31 2.25 0.03 -3.32 16 16 F -0.22 -3.07 15.32 2.25 0.03 -3.03 16 17 C -0.13 -0.74 8.62 -39.58 -0.34 -1.08 16 18 C 0.03 0.15 9.52 -39.58 -0.38 -0.22 16 19 C -0.18 -3.98 5.25 -27.88 -0.15 -4.12 16 20 C 0.49 15.07 7.77 36.01 0.28 15.35 16 21 O -0.69 -22.45 14.86 -20.23 -0.30 -22.75 16 22 O -0.70 -24.63 18.00 -20.23 -0.36 -25.00 16 23 H 0.04 0.56 7.54 -51.93 -0.39 0.17 16 24 H 0.09 2.01 5.94 -51.93 -0.31 1.70 16 25 H 0.04 0.69 8.14 -51.93 -0.42 0.27 16 26 H 0.08 1.44 7.95 -51.93 -0.41 1.03 16 27 H 0.08 0.85 7.75 -51.93 -0.40 0.45 16 28 H 0.06 0.57 8.14 -51.93 -0.42 0.15 16 29 H 0.43 3.36 8.37 -34.47 -0.29 3.07 16 30 H 0.19 0.54 7.62 -52.48 -0.40 0.14 16 31 H 0.19 0.98 7.40 -52.49 -0.39 0.59 16 32 H 0.19 0.82 7.40 -52.49 -0.39 0.43 16 33 H 0.19 0.34 7.62 -52.49 -0.40 -0.06 16 34 H 0.06 1.19 8.14 -51.93 -0.42 0.76 16 35 H 0.06 1.27 8.14 -51.93 -0.42 0.84 16 LS Contribution 332.80 15.07 5.02 5.02 Total: -1.00 -43.46 332.80 -4.78 -48.24 By element: Atomic # 1 Polarization: 14.61 SS G_CDS: -5.07 Total: 9.54 kcal Atomic # 6 Polarization: 6.90 SS G_CDS: -1.61 Total: 5.29 kcal Atomic # 7 Polarization: -9.61 SS G_CDS: -0.06 Total: -9.67 kcal Atomic # 8 Polarization: -66.00 SS G_CDS: -2.61 Total: -68.61 kcal Atomic # 9 Polarization: -10.47 SS G_CDS: 0.18 Total: -10.29 kcal Atomic # 16 Polarization: 21.11 SS G_CDS: -0.62 Total: 20.49 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -43.46 -4.78 -48.24 kcal The number of atoms in the molecule is 35 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. REAL300007684424.mol2 36 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 243.050 kcal (2) G-P(sol) polarization free energy of solvation -43.461 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.589 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.778 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.240 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.810 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.49 seconds