Wall clock time and date at job start Wed Jan 15 2020 11:37:26 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 1.52995 * 1 3 3 C 1.53002 * 109.46988 * 2 1 4 4 C 1.53006 * 109.46814 * 119.99516 * 2 1 3 5 5 C 1.52995 * 109.46997 * 66.10073 * 4 2 1 6 6 H 1.09004 * 109.47213 * 305.05614 * 5 4 2 7 7 N 1.46501 * 109.47204 * 65.05639 * 5 4 2 8 8 S 1.65601 * 119.99997 * 214.99808 * 7 5 4 9 9 O 1.42102 * 106.39902 * 178.54228 * 8 7 5 10 10 O 1.42098 * 106.40303 * 311.46084 * 8 7 5 11 11 C 1.76202 * 107.21746 * 65.00177 * 8 7 5 12 12 C 1.38237 * 119.99839 * 270.27510 * 11 8 7 13 13 C 1.38236 * 119.99759 * 180.02562 * 12 11 8 14 14 C 1.38235 * 119.99983 * 359.97438 * 13 12 11 15 Xx 1.81005 * 119.99835 * 179.97438 * 14 13 12 16 15 F 7.64842 * 36.34363 * 260.55747 * 2 1 3 17 16 F 1.60999 * 89.99934 * 134.99572 * 15 14 13 18 17 F 1.60994 * 89.99894 * 314.99309 * 15 14 13 19 18 F 1.61002 * 89.99741 * 224.99560 * 15 14 13 20 19 F 1.60995 * 90.00088 * 44.99729 * 15 14 13 21 20 C 1.38236 * 120.00114 * 359.94914 * 14 13 12 22 21 C 1.38233 * 119.99784 * 89.99650 * 11 8 7 23 22 C 1.50700 * 109.47236 * 185.05901 * 5 4 2 24 23 O 1.21922 * 120.00228 * 69.99288 * 23 5 4 25 24 O 1.21924 * 120.00075 * 250.00281 * 23 5 4 26 25 H 1.09008 * 109.47342 * 60.00287 * 1 2 3 27 26 H 1.08999 * 109.47439 * 180.02562 * 1 2 3 28 27 H 1.09003 * 109.47446 * 300.00341 * 1 2 3 29 28 H 1.08995 * 109.47133 * 239.99597 * 2 1 3 30 29 H 1.08995 * 109.47471 * 55.02817 * 3 2 1 31 30 H 1.09006 * 109.47095 * 175.02859 * 3 2 1 32 31 H 1.08996 * 109.46804 * 295.02913 * 3 2 1 33 32 H 1.09000 * 109.46768 * 186.10112 * 4 2 1 34 33 H 1.09003 * 109.46991 * 306.09689 * 4 2 1 35 34 H 0.96993 * 119.99989 * 35.00380 * 7 5 4 36 35 H 1.07999 * 119.99870 * 359.97040 * 12 11 8 37 36 H 1.08002 * 119.99811 * 179.97438 * 13 12 11 38 37 H 1.07998 * 120.00004 * 180.02562 * 21 14 13 39 38 H 1.07998 * 120.00287 * 0.20876 * 22 11 8 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 1.5299 0.0000 0.0000 3 6 2.0399 1.4425 0.0000 4 6 2.0399 -0.7212 1.2494 5 6 1.6589 -2.2011 1.1752 6 1 0.5826 -2.2923 1.0286 7 7 2.3596 -2.8301 0.0528 8 16 1.6183 -4.0259 -0.8206 9 8 2.5305 -4.3992 -1.8443 10 8 1.0923 -4.9465 0.1254 11 6 0.2328 -3.2980 -1.6300 12 6 -0.9983 -3.2695 -1.0017 13 6 -2.0854 -2.6989 -1.6370 14 6 -1.9414 -2.1564 -2.9002 15 9 -4.6307 -0.7436 -4.4712 16 9 -2.4529 -0.1572 -4.1690 17 9 -4.2771 -2.6626 -3.2955 18 9 -2.9692 -2.1727 -5.0937 19 9 -3.7607 -0.6471 -2.3708 20 6 -0.7100 -2.1834 -3.5278 21 6 0.3781 -2.7503 -2.8909 22 6 2.0507 -2.8857 2.4592 23 8 1.4473 -2.6400 3.4898 24 8 2.9712 -3.6852 2.4676 25 1 -0.3634 0.5138 -0.8901 26 1 -0.3634 -1.0276 0.0005 27 1 -0.3634 0.5139 0.8900 28 1 1.8933 -0.5139 -0.8899 29 1 1.6057 1.9814 0.8420 30 1 3.1263 1.4438 0.0891 31 1 1.7511 1.9299 -0.9311 32 1 3.1244 -0.6276 1.3057 33 1 1.5901 -0.2741 2.1360 34 1 3.2577 -2.5462 -0.1785 35 1 -1.1108 -3.6938 -0.0150 36 1 -3.0472 -2.6770 -1.1463 37 1 -0.5974 -1.7592 -4.5146 38 1 1.3401 -2.7715 -3.3813 RHF calculation, no. of doubly occupied orbitals= 67 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 REAL300010785697.mol2 39 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 11:37:26 Heat of formation + Delta-G solvation = 193.753405 kcal Electronic energy + Delta-G solvation = -35405.698801 eV Core-core repulsion = 29578.354159 eV Total energy + Delta-G solvation = -5827.344643 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 12.51 seconds Orbital eigenvalues (eV) -43.50016 -43.46025 -42.84628 -42.58142 -42.55627 -40.40447 -38.25948 -37.15813 -36.06716 -35.77485 -33.64742 -32.40283 -32.25511 -32.01704 -28.40658 -27.12722 -24.05498 -23.66592 -23.55004 -19.86792 -19.79426 -18.68296 -18.16373 -17.31975 -16.68398 -15.89821 -15.65363 -15.44348 -15.07433 -14.79796 -14.69029 -14.49659 -14.38699 -14.27306 -13.89577 -13.78502 -13.54305 -13.35615 -13.26541 -13.15595 -12.98949 -12.76035 -12.72049 -12.58345 -12.54519 -12.44432 -12.30520 -12.25685 -12.12764 -12.04149 -12.00255 -11.91091 -11.51463 -11.42259 -11.40059 -11.34949 -11.08334 -10.65300 -10.49939 -10.46103 -10.31907 -10.22910 -10.00982 -9.81404 -7.74687 -7.61077 -7.03560 -4.15134 -3.79890 -2.52588 -0.52252 0.02350 0.32080 2.15895 3.12417 3.29297 3.49691 3.66968 3.75300 4.07270 4.50294 4.55170 4.64512 4.75769 4.85940 4.88236 5.01896 5.05052 5.16213 5.30987 5.39570 5.57534 5.67542 5.77896 5.79026 5.88542 5.99829 6.06098 6.11244 6.27443 6.35934 6.51167 6.63607 6.69507 7.34536 10.43358 10.79448 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.012781 B = 0.004087 C = 0.003678 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2190.288130 B = 6850.039748 C = 7610.032876 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.152 4.152 2 C -0.100 4.100 3 C -0.145 4.145 4 C -0.104 4.104 5 C 0.081 3.919 6 H 0.076 0.924 7 N -1.071 6.071 8 S 2.690 3.310 9 O -0.956 6.956 10 O -0.921 6.921 11 C -0.671 4.671 12 C 0.033 3.967 13 C -0.129 4.129 14 C 0.410 3.590 15 F -0.012 7.012 16 F -0.181 7.181 17 F -0.122 7.122 18 F -0.232 7.232 19 F -0.226 7.226 20 C -0.132 4.132 21 C 0.034 3.966 22 C 0.489 3.511 23 O -0.692 6.692 24 O -0.676 6.676 25 H 0.050 0.950 26 H 0.047 0.953 27 H 0.061 0.939 28 H 0.066 0.934 29 H 0.055 0.945 30 H 0.054 0.946 31 H 0.049 0.951 32 H 0.068 0.932 33 H 0.082 0.918 34 H 0.419 0.581 35 H 0.194 0.806 36 H 0.187 0.813 37 H 0.187 0.813 38 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.076 4.855 -13.619 15.022 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 -0.209 4.209 2 C -0.119 4.119 3 C -0.202 4.202 4 C -0.143 4.143 5 C -0.028 4.028 6 H 0.094 0.906 7 N -0.835 5.835 8 S 2.771 3.229 9 O -0.946 6.946 10 O -0.911 6.911 11 C -0.750 4.750 12 C 0.015 3.985 13 C -0.147 4.147 14 C 0.402 3.598 15 F -0.012 7.012 16 F -0.179 7.179 17 F -0.121 7.121 18 F -0.229 7.229 19 F -0.224 7.224 20 C -0.150 4.150 21 C 0.016 3.984 22 C 0.322 3.678 23 O -0.608 6.608 24 O -0.590 6.590 25 H 0.069 0.931 26 H 0.066 0.934 27 H 0.080 0.920 28 H 0.085 0.915 29 H 0.074 0.926 30 H 0.074 0.926 31 H 0.068 0.932 32 H 0.086 0.914 33 H 0.101 0.899 34 H 0.254 0.746 35 H 0.211 0.789 36 H 0.204 0.796 37 H 0.204 0.796 38 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -3.950 3.763 -13.279 14.356 hybrid contribution -1.450 1.528 -1.319 2.485 sum -5.400 5.290 -14.597 16.439 Atomic orbital electron populations 1.21965 0.95758 1.01265 1.01935 1.21193 0.95530 0.96151 0.98977 1.21822 1.01009 0.96038 1.01379 1.21693 1.01547 0.93274 0.97812 1.22543 0.94906 0.94527 0.90806 0.90604 1.54960 1.26710 1.59365 1.42453 1.02585 0.73113 0.73863 0.73382 1.93582 1.61010 1.81052 1.58909 1.93684 1.79973 1.57891 1.59553 1.32421 1.19882 1.15047 1.07671 1.21437 0.86672 0.90670 0.99702 1.22035 1.03614 0.98624 0.90435 1.27137 0.59325 0.89535 0.83785 1.99966 1.09594 1.98977 1.92652 1.99916 1.27565 1.96373 1.94096 1.99955 1.93067 1.81325 1.37728 1.99927 1.76602 1.97305 1.49062 1.99927 1.94166 1.49719 1.78548 1.21948 0.85754 1.02231 1.05060 1.21241 0.97005 0.89026 0.91134 1.18336 0.82888 0.81194 0.85431 1.90682 1.62554 1.72651 1.34927 1.90649 1.37326 1.42384 1.88652 0.93094 0.93372 0.91997 0.91511 0.92627 0.92640 0.93163 0.91359 0.89939 0.74574 0.78880 0.79574 0.79636 0.79283 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 244. 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 -1.80 8.97 37.15 0.33 -1.46 16 2 C -0.10 -1.21 2.86 -90.62 -0.26 -1.47 16 3 C -0.15 -1.56 9.19 37.16 0.34 -1.22 16 4 C -0.10 -1.70 4.25 -26.73 -0.11 -1.81 16 5 C 0.08 1.58 2.52 -69.08 -0.17 1.41 16 6 H 0.08 1.31 5.46 -51.93 -0.28 1.03 16 7 N -1.07 -17.45 4.34 -5.88 -0.03 -17.48 16 8 S 2.69 40.06 5.65 -107.50 -0.61 39.45 16 9 O -0.96 -14.59 17.28 -57.17 -0.99 -15.58 16 10 O -0.92 -17.91 17.05 -57.17 -0.97 -18.88 16 11 C -0.67 -6.90 5.77 -39.58 -0.23 -7.13 16 12 C 0.03 0.32 7.34 -39.58 -0.29 0.03 16 13 C -0.13 -1.19 8.62 -39.58 -0.34 -1.53 16 14 C 0.41 4.37 4.82 -39.58 -0.19 4.18 16 15 F -0.01 -0.20 16.66 2.25 0.04 -0.16 16 16 F -0.18 -2.79 15.31 2.25 0.03 -2.75 16 17 F -0.12 -1.79 15.32 2.25 0.03 -1.76 16 18 F -0.23 -3.57 15.32 2.25 0.03 -3.53 16 19 F -0.23 -3.58 15.31 2.25 0.03 -3.55 16 20 C -0.13 -1.09 8.62 -39.58 -0.34 -1.43 16 21 C 0.03 0.26 9.52 -39.58 -0.38 -0.11 16 22 C 0.49 14.03 7.36 36.01 0.26 14.30 16 23 O -0.69 -22.41 18.00 -20.23 -0.36 -22.78 16 24 O -0.68 -21.68 17.36 -20.23 -0.35 -22.03 16 25 H 0.05 0.55 8.14 -51.92 -0.42 0.12 16 26 H 0.05 0.55 4.82 -51.93 -0.25 0.30 16 27 H 0.06 0.75 8.14 -51.93 -0.42 0.33 16 28 H 0.07 0.70 7.59 -51.93 -0.39 0.31 16 29 H 0.05 0.60 8.14 -51.93 -0.42 0.18 16 30 H 0.05 0.57 8.14 -51.93 -0.42 0.15 16 31 H 0.05 0.48 8.14 -51.93 -0.42 0.06 16 32 H 0.07 1.11 8.14 -51.93 -0.42 0.68 16 33 H 0.08 1.47 8.14 -51.93 -0.42 1.04 16 34 H 0.42 5.96 8.84 -34.47 -0.30 5.66 16 35 H 0.19 1.72 7.62 -52.49 -0.40 1.32 16 36 H 0.19 1.46 7.40 -52.49 -0.39 1.07 16 37 H 0.19 1.25 7.40 -52.49 -0.39 0.86 16 38 H 0.19 0.93 7.62 -52.49 -0.40 0.54 16 LS Contribution 351.18 15.07 5.29 5.29 Total: -1.00 -41.36 351.18 -4.99 -46.35 By element: Atomic # 1 Polarization: 19.42 SS G_CDS: -5.77 Total: 13.65 kcal Atomic # 6 Polarization: 5.12 SS G_CDS: -1.38 Total: 3.75 kcal Atomic # 7 Polarization: -17.45 SS G_CDS: -0.03 Total: -17.48 kcal Atomic # 8 Polarization: -76.59 SS G_CDS: -2.68 Total: -79.27 kcal Atomic # 9 Polarization: -11.93 SS G_CDS: 0.18 Total: -11.75 kcal Atomic # 16 Polarization: 40.06 SS G_CDS: -0.61 Total: 39.45 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -41.36 -4.99 -46.35 kcal The number of atoms in the molecule is 38 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. REAL300010785697.mol2 39 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 240.103 kcal (2) G-P(sol) polarization free energy of solvation -41.361 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 198.742 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.989 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.350 kcal (6) G-S(sol) free energy of system = (1) + (5) 193.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.52 seconds