Wall clock time and date at job start Wed Jan 15 2020 15:08:08 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 1.54321 * 110.72000 * 2 1 4 4 N 1.47021 * 107.26755 * 140.55647 * 3 2 1 5 5 C 1.34786 * 125.64625 * 181.09183 * 4 3 2 6 6 O 1.21593 * 119.99826 * 0.02562 * 5 4 3 7 7 C 1.47508 * 119.99915 * 180.02562 * 5 4 3 8 8 N 1.31170 * 122.58315 * 0.29754 * 7 5 4 9 9 S 1.56189 * 108.94002 * 179.97438 * 8 7 5 10 10 N 1.69344 * 97.39960 * 0.02562 * 9 8 7 11 11 C 1.30926 * 106.29574 * 359.74891 * 10 9 8 12 12 O 1.35790 * 123.73821 * 180.02562 * 11 10 9 13 13 C 1.47418 * 108.70592 * 1.06155 * 4 3 2 14 14 C 1.54910 * 104.83115 * 335.87038 * 13 4 3 15 15 N 1.46500 * 111.00248 * 278.93298 * 14 13 4 16 16 C 1.34780 * 120.00391 * 273.54656 * 15 14 13 17 17 O 1.21280 * 119.99746 * 0.02562 * 16 15 14 18 18 C 1.50698 * 120.00047 * 179.97438 * 16 15 14 19 Xx 1.80997 * 109.47082 * 180.02562 * 18 16 15 20 19 F 7.87251 * 86.38811 * 109.13305 * 2 1 3 21 20 F 1.60997 * 90.00139 * 225.00574 * 19 18 16 22 21 F 1.61006 * 90.00166 * 45.00137 * 19 18 16 23 22 F 1.61010 * 89.99993 * 315.00180 * 19 18 16 24 23 F 1.60998 * 90.00247 * 135.00220 * 19 18 16 25 24 H 1.09001 * 109.47002 * 306.47366 * 1 2 3 26 25 H 1.08993 * 109.46955 * 66.47803 * 1 2 3 27 26 H 1.09000 * 109.47050 * 186.47632 * 1 2 3 28 27 H 1.08999 * 110.63577 * 236.66229 * 2 1 3 29 28 H 1.08998 * 109.88280 * 259.97786 * 3 2 1 30 29 H 1.09000 * 109.88603 * 21.14332 * 3 2 1 31 30 H 1.09007 * 110.36860 * 94.70981 * 13 4 3 32 31 H 1.09002 * 110.36982 * 217.03017 * 13 4 3 33 32 H 1.09003 * 111.00523 * 155.08769 * 14 13 4 34 33 H 0.97002 * 119.99775 * 93.54350 * 15 14 13 35 34 H 1.08995 * 109.47232 * 299.99861 * 18 16 15 36 35 H 1.09003 * 109.47088 * 60.00418 * 18 16 15 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 2.0761 1.4434 0.0000 4 7 3.2445 1.4680 0.8920 5 6 3.9916 2.5527 1.1781 6 8 3.7170 3.6282 0.6817 7 6 5.1423 2.4352 2.0935 8 7 5.4872 1.2997 2.6524 9 16 6.7404 1.5383 3.5535 10 7 6.9105 3.1967 3.2559 11 6 5.9503 3.5216 2.4273 12 8 5.7578 4.7789 1.9517 13 6 3.4633 0.1099 1.4221 14 6 2.0790 -0.5792 1.3305 15 7 1.2272 -0.1986 2.4601 16 6 1.2972 -0.8845 3.6182 17 8 2.0657 -1.8166 3.7253 18 6 0.4214 -0.4925 4.7802 19 9 1.0341 -2.5752 7.4229 20 9 -0.8372 -1.7447 6.4283 21 9 2.3298 -1.4437 5.9298 22 9 0.7108 -2.8628 5.1882 23 9 0.7817 -0.3257 7.1699 24 1 -0.3633 0.6109 0.8264 25 1 -0.3633 0.4101 -0.9422 26 1 -0.3633 -1.0211 0.1159 27 1 1.9142 -0.5606 -0.8522 28 1 2.3740 1.7270 -1.0094 29 1 1.3131 2.1284 0.3697 30 1 4.1932 -0.4224 0.8121 31 1 3.7961 0.1565 2.4590 32 1 2.1850 -1.6625 1.2709 33 1 0.6129 0.5472 2.3745 34 1 0.6400 0.5354 5.0694 35 1 -0.6260 -0.5733 4.4893 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300032940504.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 15:08:08 Heat of formation + Delta-G solvation = 292.302223 kcal Electronic energy + Delta-G solvation = -34350.079018 eV Core-core repulsion = 28521.186091 eV Total energy + Delta-G solvation = -5828.892927 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 44.33 seconds Orbital eigenvalues (eV) -43.50876 -43.39918 -42.67158 -42.42151 -42.19003 -41.05447 -39.66628 -38.35733 -37.01744 -34.65384 -33.13953 -32.22018 -30.82514 -29.95034 -28.48598 -27.16055 -25.00842 -23.07245 -21.75402 -20.63569 -19.99642 -18.58235 -18.35406 -17.70938 -17.13472 -16.69529 -16.12070 -15.66871 -15.16263 -14.91371 -14.59286 -14.29623 -14.24754 -13.83325 -13.77772 -13.71933 -13.70299 -13.14064 -13.11903 -13.04903 -12.91245 -12.90960 -12.63189 -12.53728 -12.44058 -12.40893 -12.19187 -11.95731 -11.91272 -11.75811 -11.50711 -11.32937 -11.22629 -11.14408 -10.88434 -10.65383 -10.39172 -10.28725 -9.98453 -9.89001 -9.30208 -9.00526 -8.48899 -8.37509 -7.46943 -6.39394 -3.89083 -3.69355 -2.27848 1.48469 1.50897 1.81572 2.63451 3.20992 3.33026 3.39434 3.43588 3.48665 3.53766 3.90273 4.22201 4.38245 4.59582 4.81583 4.86864 5.04565 5.22172 5.27693 5.35525 5.46674 5.59130 5.72520 5.79671 5.88842 5.96163 6.07620 6.41754 6.54483 6.76780 7.11011 7.72757 8.45920 8.79581 9.40796 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010168 B = 0.004090 C = 0.003265 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2753.136709 B = 6844.176917 C = 8573.924109 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.143 4.143 2 C -0.108 4.108 3 C 0.110 3.890 4 N -0.620 5.620 5 C 0.621 3.379 6 O -0.500 6.500 7 C -0.054 4.054 8 N -0.493 5.493 9 S 0.395 5.605 10 N -0.597 5.597 11 C 0.384 3.616 12 O -0.660 6.660 13 C 0.096 3.904 14 C 0.136 3.864 15 N -0.695 5.695 16 C 0.468 3.532 17 O -0.449 6.449 18 C 0.358 3.642 19 F 0.000 7.000 20 F -0.209 7.209 21 F -0.060 7.060 22 F -0.211 7.211 23 F -0.279 7.279 24 H 0.054 0.946 25 H 0.068 0.932 26 H 0.066 0.934 27 H 0.107 0.893 28 H 0.072 0.928 29 H 0.068 0.932 30 H 0.080 0.920 31 H 0.110 0.890 32 H 0.119 0.881 33 H 0.408 0.592 34 H 0.183 0.817 35 H 0.175 0.825 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -16.807 -13.210 -3.275 21.626 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 -0.201 4.201 2 C -0.128 4.128 3 C -0.013 4.013 4 N -0.359 5.359 5 C 0.406 3.594 6 O -0.371 6.371 7 C -0.246 4.246 8 N -0.340 5.340 9 S 0.435 5.565 10 N -0.472 5.472 11 C 0.167 3.833 12 O -0.567 6.567 13 C -0.029 4.029 14 C 0.032 3.968 15 N -0.350 5.350 16 C 0.249 3.751 17 O -0.320 6.320 18 C 0.310 3.690 19 F 0.001 6.999 20 F -0.208 7.208 21 F -0.059 7.059 22 F -0.208 7.208 23 F -0.276 7.276 24 H 0.073 0.927 25 H 0.087 0.913 26 H 0.085 0.915 27 H 0.125 0.875 28 H 0.090 0.910 29 H 0.086 0.914 30 H 0.098 0.902 31 H 0.128 0.872 32 H 0.137 0.863 33 H 0.245 0.755 34 H 0.200 0.800 35 H 0.192 0.808 Dipole moment (debyes) X Y Z Total from point charges -15.300 -13.819 -2.553 20.775 hybrid contribution -1.105 0.725 -0.383 1.376 sum -16.405 -13.094 -2.936 21.194 Atomic orbital electron populations 1.21749 0.93259 1.02458 1.02589 1.22614 0.96904 0.96419 0.96816 1.21968 0.88435 0.95422 0.95481 1.48296 1.30559 1.08961 1.48066 1.16748 0.80424 0.82074 0.80188 1.90830 1.68823 1.26170 1.51266 1.22778 1.03839 0.90752 1.07234 1.72299 1.17442 1.30608 1.13698 1.81633 1.21193 1.10740 1.42922 1.77555 1.32114 1.04071 1.33481 1.20834 0.84396 0.92761 0.85325 1.93944 1.81578 1.14565 1.66647 1.22912 0.94387 0.82339 1.03262 1.22506 0.89983 1.00972 0.83332 1.45653 1.43646 1.34782 1.10917 1.20242 0.85632 0.85382 0.83827 1.91047 1.35922 1.25963 1.79057 1.30958 1.02106 0.77006 0.58966 1.99968 1.52858 1.76056 1.71064 1.99915 1.60303 1.84114 1.76426 1.99949 1.98331 1.54148 1.53513 1.99914 1.68016 1.60081 1.92756 1.99927 1.74153 1.77734 1.75762 0.92679 0.91285 0.91520 0.87451 0.91012 0.91385 0.90200 0.87178 0.86315 0.75528 0.79965 0.80765 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 969. 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 -0.14 -0.49 8.71 37.16 0.32 -0.16 16 2 C -0.11 -0.65 3.42 -88.79 -0.30 -0.96 16 3 C 0.11 1.16 6.46 -3.07 -0.02 1.14 16 4 N -0.62 -9.60 3.33 -171.76 -0.57 -10.17 16 5 C 0.62 14.03 7.84 -12.48 -0.10 13.94 16 6 O -0.50 -13.23 16.05 -13.01 -0.21 -13.43 16 7 C -0.05 -1.38 6.62 -83.92 -0.56 -1.93 16 8 N -0.49 -10.75 8.04 24.02 0.19 -10.56 16 9 S 0.39 8.68 24.20 -107.50 -2.60 6.08 16 10 N -0.60 -16.92 12.18 28.50 0.35 -16.58 16 11 C 0.38 11.72 8.19 -17.49 -0.14 11.58 16 12 O -0.66 -23.55 17.64 -37.37 -0.66 -24.20 16 13 C 0.10 1.22 5.72 -2.53 -0.01 1.21 16 14 C 0.14 1.04 3.07 -65.78 -0.20 0.84 16 15 N -0.69 -3.99 4.69 -51.73 -0.24 -4.23 16 16 C 0.47 3.62 7.15 -10.98 -0.08 3.54 16 17 O -0.45 -5.70 12.21 5.56 0.07 -5.63 16 18 C 0.36 1.89 5.47 36.00 0.20 2.08 16 19 F 0.00 0.01 16.66 2.25 0.04 0.04 16 20 F -0.21 -2.80 15.87 2.25 0.04 -2.76 16 21 F -0.06 -0.95 13.71 2.25 0.03 -0.92 16 22 F -0.21 -3.18 13.71 2.25 0.03 -3.15 16 23 F -0.28 -4.17 15.88 2.25 0.04 -4.14 16 24 H 0.05 0.12 6.35 -51.93 -0.33 -0.21 16 25 H 0.07 0.23 8.14 -51.93 -0.42 -0.19 16 26 H 0.07 0.19 8.14 -51.93 -0.42 -0.23 16 27 H 0.11 0.55 8.14 -51.93 -0.42 0.13 16 28 H 0.07 0.81 8.14 -51.93 -0.42 0.39 16 29 H 0.07 0.67 7.77 -51.93 -0.40 0.27 16 30 H 0.08 1.02 8.14 -51.93 -0.42 0.60 16 31 H 0.11 1.72 6.03 -51.93 -0.31 1.40 16 32 H 0.12 0.87 7.73 -51.93 -0.40 0.47 16 33 H 0.41 1.10 6.89 -40.82 -0.28 0.82 16 34 H 0.18 0.32 7.65 -51.93 -0.40 -0.08 16 35 H 0.18 -0.05 7.65 -51.93 -0.40 -0.45 16 LS Contribution 327.58 15.07 4.94 4.94 Total: -1.00 -46.43 327.58 -4.10 -50.53 By element: Atomic # 1 Polarization: 7.55 SS G_CDS: -4.64 Total: 2.91 kcal Atomic # 6 Polarization: 32.17 SS G_CDS: -0.89 Total: 31.28 kcal Atomic # 7 Polarization: -41.26 SS G_CDS: -0.27 Total: -41.54 kcal Atomic # 8 Polarization: -42.47 SS G_CDS: -0.80 Total: -43.27 kcal Atomic # 9 Polarization: -11.10 SS G_CDS: 0.17 Total: -10.92 kcal Atomic # 16 Polarization: 8.68 SS G_CDS: -2.60 Total: 6.08 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -46.43 -4.10 -50.53 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. REAL300032940504.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 342.828 kcal (2) G-P(sol) polarization free energy of solvation -46.426 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 296.403 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.100 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.526 kcal (6) G-S(sol) free energy of system = (1) + (5) 292.302 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 44.33 seconds