Wall clock time and date at job start Mon Jan 13 2020 20:01:51 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 1.21921 * 1 3 3 O 1.21922 * 120.00170 * 2 1 4 4 C 1.50703 * 119.99811 * 179.71747 * 2 1 3 5 5 H 1.08997 * 110.36167 * 169.98267 * 4 2 1 6 6 C 1.54391 * 110.40996 * 292.32117 * 4 2 1 7 7 H 1.08991 * 117.61820 * 281.74000 * 6 4 2 8 8 C 1.53006 * 118.11913 * 77.31032 * 6 4 2 9 9 C 1.54282 * 104.96107 * 142.65025 * 6 4 2 10 10 H 1.08999 * 122.08496 * 138.26947 * 9 6 4 11 11 C 1.54395 * 106.56855 * 359.04377 * 9 6 4 12 12 N 1.48148 * 110.40843 * 47.64300 * 4 2 1 13 13 S 1.65601 * 126.68132 * 20.48832 * 12 4 2 14 14 O 1.42101 * 106.40076 * 215.71920 * 13 12 4 15 15 O 1.42098 * 106.40593 * 348.64066 * 13 12 4 16 16 C 1.76199 * 107.21874 * 102.18139 * 13 12 4 17 17 C 1.38210 * 120.00033 * 277.57828 * 16 13 12 18 18 C 1.38261 * 120.00454 * 179.97438 * 17 16 13 19 19 C 1.38215 * 119.99426 * 359.97438 * 18 17 16 20 20 C 1.38251 * 120.00446 * 359.96908 * 19 18 17 21 Xx 1.81000 * 120.00244 * 179.97438 * 20 19 18 22 21 F 9.67901 * 97.62206 * 233.05458 * 2 1 3 23 22 F 1.60997 * 89.99956 * 315.00473 * 21 20 19 24 23 F 1.61007 * 89.99984 * 135.00435 * 21 20 19 25 24 F 1.60998 * 89.99800 * 45.00457 * 21 20 19 26 25 F 1.60998 * 90.00200 * 225.00457 * 21 20 19 27 26 C 1.38219 * 119.99913 * 359.82076 * 20 19 18 28 27 H 1.08997 * 117.44164 * 199.19171 * 8 6 4 29 28 H 1.09000 * 117.43989 * 343.89089 * 8 6 4 30 29 H 1.09006 * 110.40201 * 95.17603 * 11 9 6 31 30 H 1.08994 * 110.40585 * 217.60286 * 11 9 6 32 31 H 1.07999 * 120.00092 * 359.97438 * 17 16 13 33 32 H 1.07994 * 120.00176 * 179.97438 * 18 17 16 34 33 H 1.08002 * 119.99932 * 179.97438 * 19 18 17 35 34 H 1.07994 * 119.99960 * 179.97438 * 27 20 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 1 3.0338 -1.1313 -0.1722 6 6 1.7659 -2.0396 1.3486 7 1 2.3412 -1.6941 2.2075 8 6 0.4417 -2.7725 1.5731 9 6 1.6793 -3.5341 0.9756 10 1 2.1706 -4.3076 1.5659 11 6 1.8130 -3.6130 -0.5605 12 7 1.4208 -2.2253 -1.0151 13 16 0.5137 -1.8075 -2.3360 14 8 -0.4329 -2.8514 -2.5192 15 8 0.1452 -0.4470 -2.1558 16 6 1.5811 -1.8524 -3.7372 17 6 2.3945 -0.7717 -4.0213 18 6 3.2325 -0.8071 -5.1204 19 6 3.2572 -1.9236 -5.9347 20 6 2.4446 -3.0052 -5.6499 21 9 2.5030 -5.7662 -7.6672 22 9 2.4361 -3.5187 -8.0173 23 9 2.5169 -5.4153 -5.4162 24 9 4.0857 -4.4202 -6.7327 25 9 0.8673 -4.5138 -6.7009 26 6 1.6100 -2.9715 -4.5487 27 1 0.1658 -3.0079 2.6010 28 1 -0.3872 -2.5268 0.9093 29 1 2.8481 -3.8057 -0.8424 30 1 1.1588 -4.3881 -0.9596 31 1 2.3754 0.1005 -3.3847 32 1 3.8677 0.0376 -5.3426 33 1 3.9115 -1.9512 -6.7935 34 1 0.9749 -3.8162 -4.3264 RHF calculation, no. of doubly occupied orbitals= 65 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 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 REAL300008189448.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 20:01:51 Heat of formation + Delta-G solvation = 272.863827 kcal Electronic energy + Delta-G solvation = -34060.860731 eV Core-core repulsion = 28291.569530 eV Total energy + Delta-G solvation = -5769.291200 eV No. of doubly occupied orbitals = 65 Molecular weight (most abundant/longest-lived isotopes) = 360.051 amu Computer time = 25.93 seconds Orbital eigenvalues (eV) -43.77651 -43.35392 -42.72082 -42.58173 -42.09519 -40.25011 -39.22999 -37.09038 -36.23126 -35.40373 -32.46273 -32.37021 -32.14402 -31.71434 -28.26248 -25.19134 -24.14501 -23.30702 -20.73951 -20.15782 -19.31747 -18.52905 -17.70363 -16.71486 -16.58071 -16.40267 -15.38820 -15.12533 -14.94135 -14.57882 -14.27748 -14.01796 -13.90945 -13.82126 -13.79851 -13.55155 -13.53473 -13.24116 -13.10629 -12.85312 -12.83231 -12.65074 -12.54406 -12.52614 -12.50877 -12.44656 -12.21875 -12.00769 -11.84130 -11.67514 -11.45531 -11.35779 -11.15485 -11.10932 -10.72176 -10.68711 -10.47024 -10.12005 -9.87786 -9.71194 -9.42169 -8.94402 -7.64511 -7.40352 -7.05823 -4.28734 -3.50904 -2.43954 -0.32430 0.01346 0.46797 2.29086 3.13096 3.41451 3.60654 3.96665 4.02643 4.06000 4.12061 4.19279 4.65634 4.71478 4.74431 4.93330 5.08263 5.15088 5.24592 5.38636 5.40585 5.52765 5.63742 5.71256 5.83673 6.01998 6.05936 6.30130 6.35804 6.48433 6.62935 6.74913 6.85172 10.54816 10.86599 Molecular weight = 360.05amu Principal moments of inertia in cm(-1) A = 0.016697 B = 0.003997 C = 0.003691 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1676.561320 B = 7003.674187 C = 7583.359118 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.650 6.650 2 C 0.493 3.507 3 O -0.692 6.692 4 C 0.101 3.899 5 H 0.077 0.923 6 C -0.132 4.132 7 H 0.116 0.884 8 C -0.135 4.135 9 C -0.198 4.198 10 H 0.120 0.880 11 C 0.148 3.852 12 N -0.993 5.993 13 S 2.693 3.307 14 O -0.948 6.948 15 O -0.863 6.863 16 C -0.636 4.636 17 C 0.005 3.995 18 C -0.085 4.085 19 C -0.061 4.061 20 C 0.297 3.703 21 F -0.113 7.113 22 F -0.124 7.124 23 F -0.270 7.270 24 F -0.188 7.188 25 F -0.052 7.052 26 C -0.011 4.011 27 H 0.095 0.905 28 H 0.101 0.899 29 H 0.074 0.926 30 H 0.088 0.912 31 H 0.184 0.816 32 H 0.184 0.816 33 H 0.183 0.817 34 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.618 -5.121 -7.068 10.953 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 -0.563 6.563 2 C 0.325 3.675 3 O -0.608 6.608 4 C -0.006 4.006 5 H 0.095 0.905 6 C -0.152 4.152 7 H 0.134 0.866 8 C -0.172 4.172 9 C -0.217 4.217 10 H 0.138 0.862 11 C 0.023 3.977 12 N -0.836 5.836 13 S 2.774 3.226 14 O -0.939 6.939 15 O -0.853 6.853 16 C -0.713 4.713 17 C -0.013 4.013 18 C -0.103 4.103 19 C -0.078 4.078 20 C 0.288 3.712 21 F -0.112 7.112 22 F -0.121 7.121 23 F -0.266 7.266 24 F -0.185 7.185 25 F -0.051 7.051 26 C -0.029 4.029 27 H 0.114 0.886 28 H 0.120 0.880 29 H 0.093 0.907 30 H 0.107 0.893 31 H 0.202 0.798 32 H 0.201 0.799 33 H 0.200 0.800 34 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges 5.544 -4.506 -7.278 10.198 hybrid contribution 1.168 -1.662 -1.087 2.304 sum 6.711 -6.168 -8.365 12.372 Atomic orbital electron populations 1.90673 1.16878 1.89417 1.59313 1.17983 0.86732 0.85097 0.77693 1.90653 1.73970 1.32971 1.63170 1.23223 0.98867 0.94527 0.84003 0.90517 1.23180 1.01621 0.92030 0.98381 0.86647 1.23430 0.92045 1.00770 1.00990 1.24101 1.05882 0.96794 0.94939 0.86244 1.22120 0.99885 0.82673 0.93001 1.59473 1.72273 1.14676 1.37152 1.02945 0.72756 0.75259 0.71687 1.93569 1.55043 1.59315 1.85939 1.93906 1.77561 1.31612 1.82198 1.32972 1.19952 0.97009 1.21371 1.21807 0.87768 0.97074 0.94685 1.21719 1.00265 0.95836 0.92474 1.22001 0.96289 0.87672 1.01873 1.27332 1.02847 0.58267 0.82763 1.99974 1.93283 1.70787 1.47198 1.99938 1.58038 1.94843 1.59308 1.99937 1.74937 1.52926 1.98797 1.99915 1.39730 1.80347 1.98548 1.99934 1.36965 1.97014 1.71139 1.21552 0.95133 0.99069 0.87174 0.88620 0.88021 0.90739 0.89330 0.79839 0.79854 0.80022 0.79336 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 576. 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 -0.65 -20.65 15.12 -28.06 -0.42 -21.08 16 2 C 0.49 14.19 5.35 36.01 0.19 14.38 16 3 O -0.69 -22.30 18.00 -20.23 -0.36 -22.67 16 4 C 0.10 2.16 3.63 -67.45 -0.24 1.92 16 5 H 0.08 1.50 8.14 -51.93 -0.42 1.07 16 6 C -0.13 -2.43 6.37 -89.22 -0.57 -3.00 16 7 H 0.12 1.94 8.14 -51.93 -0.42 1.51 16 8 C -0.14 -2.37 10.07 -24.50 -0.25 -2.62 16 9 C -0.20 -2.89 7.25 -86.99 -0.63 -3.52 16 10 H 0.12 1.38 8.14 -51.93 -0.42 0.95 16 11 C 0.15 2.13 7.40 -0.66 0.00 2.12 16 12 N -0.99 -18.22 3.34 -102.14 -0.34 -18.56 16 13 S 2.69 50.25 5.80 -107.50 -0.62 49.63 16 14 O -0.95 -18.43 16.92 -57.17 -0.97 -19.40 16 15 O -0.86 -20.47 12.64 -67.24 -0.85 -21.32 16 16 C -0.64 -8.55 5.97 -39.58 -0.24 -8.79 16 17 C 0.01 0.05 9.52 -39.58 -0.38 -0.32 16 18 C -0.08 -0.60 10.05 -39.58 -0.40 -1.00 16 19 C -0.06 -0.52 8.62 -39.59 -0.34 -0.86 16 20 C 0.30 3.68 4.82 -39.58 -0.19 3.49 16 21 F -0.11 -2.15 16.66 2.25 0.04 -2.11 16 22 F -0.12 -1.85 15.31 2.25 0.03 -1.82 16 23 F -0.27 -5.02 15.31 2.25 0.03 -4.99 16 24 F -0.19 -3.14 15.32 2.25 0.03 -3.11 16 25 F -0.05 -0.85 15.31 2.25 0.03 -0.81 16 26 C -0.01 -0.14 8.11 -39.58 -0.32 -0.46 16 27 H 0.10 1.40 8.14 -51.93 -0.42 0.98 16 28 H 0.10 2.10 8.04 -51.93 -0.42 1.68 16 29 H 0.07 0.87 8.14 -51.93 -0.42 0.45 16 30 H 0.09 1.17 8.10 -51.93 -0.42 0.75 16 31 H 0.18 2.08 7.80 -52.49 -0.41 1.67 16 32 H 0.18 0.52 8.06 -52.49 -0.42 0.10 16 33 H 0.18 1.15 7.40 -52.49 -0.39 0.76 16 34 H 0.19 2.47 6.81 -52.49 -0.36 2.11 16 LS Contribution 323.79 15.07 4.88 4.88 Total: -1.00 -41.57 323.79 -6.41 -47.98 By element: Atomic # 1 Polarization: 16.56 SS G_CDS: -4.53 Total: 12.03 kcal Atomic # 6 Polarization: 4.72 SS G_CDS: -3.37 Total: 1.36 kcal Atomic # 7 Polarization: -18.22 SS G_CDS: -0.34 Total: -18.56 kcal Atomic # 8 Polarization: -81.87 SS G_CDS: -2.61 Total: -84.47 kcal Atomic # 9 Polarization: -13.01 SS G_CDS: 0.18 Total: -12.84 kcal Atomic # 16 Polarization: 50.25 SS G_CDS: -0.62 Total: 49.63 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -41.57 -6.41 -47.98 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. REAL300008189448.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 320.845 kcal (2) G-P(sol) polarization free energy of solvation -41.569 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 279.276 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.412 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.981 kcal (6) G-S(sol) free energy of system = (1) + (5) 272.864 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 25.93 seconds