Wall clock time and date at job start Thu Jan 16 2020 20:19:25 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 1.52997 * 1 3 3 C 1.53002 * 109.47378 * 2 1 4 4 C 1.53001 * 109.47248 * 120.00026 * 2 1 3 5 5 H 1.08996 * 109.46959 * 303.97425 * 4 2 1 6 6 C 1.52992 * 109.47242 * 63.97484 * 4 2 1 7 7 C 1.50700 * 109.47304 * 185.00207 * 6 4 2 8 8 O 1.21917 * 120.00087 * 359.97438 * 7 6 4 9 9 O 1.21927 * 120.00210 * 180.02562 * 7 6 4 10 10 N 1.46508 * 109.46981 * 183.97308 * 4 2 1 11 11 S 1.65600 * 119.99842 * 99.57899 * 10 4 2 12 12 O 1.42094 * 106.40092 * 179.45068 * 11 10 4 13 13 O 1.42104 * 106.39849 * 312.36839 * 11 10 4 14 14 C 1.76202 * 107.21982 * 65.90776 * 11 10 4 15 15 C 1.38236 * 119.99964 * 270.27255 * 14 11 10 16 16 C 1.38230 * 119.99970 * 179.97438 * 15 14 11 17 17 C 1.38241 * 120.00101 * 359.97438 * 16 15 14 18 Xx 1.80993 * 120.00286 * 179.97438 * 17 16 15 19 18 F 9.95528 * 96.06939 * 98.28223 * 2 1 3 20 19 F 1.61000 * 90.00301 * 134.99593 * 18 17 16 21 20 F 1.61002 * 89.99841 * 314.99913 * 18 17 16 22 21 F 1.60994 * 90.00238 * 224.99983 * 18 17 16 23 22 F 1.61000 * 89.99989 * 44.99589 * 18 17 16 24 23 C 1.38237 * 119.99891 * 359.95077 * 17 16 15 25 24 C 1.38231 * 119.99791 * 89.99770 * 14 11 10 26 25 H 1.09000 * 109.47043 * 60.00062 * 1 2 3 27 26 H 1.08999 * 109.47211 * 180.02562 * 1 2 3 28 27 H 1.09006 * 109.46542 * 299.99877 * 1 2 3 29 28 H 1.08998 * 109.47357 * 240.00024 * 2 1 3 30 29 H 1.09000 * 109.46946 * 61.15661 * 3 2 1 31 30 H 1.08997 * 109.47626 * 181.16084 * 3 2 1 32 31 H 1.09005 * 109.46687 * 301.16010 * 3 2 1 33 32 H 1.09000 * 109.47144 * 304.99941 * 6 4 2 34 33 H 1.09000 * 109.47704 * 64.99780 * 6 4 2 35 34 H 0.96997 * 119.99773 * 279.57496 * 10 4 2 36 35 H 1.07997 * 119.99852 * 359.97438 * 15 14 11 37 36 H 1.08000 * 120.00186 * 179.97438 * 16 15 14 38 37 H 1.07998 * 119.99958 * 180.02562 * 24 17 16 39 38 H 1.07998 * 119.99978 * 0.20850 * 25 14 11 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 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7213 1.2492 5 1 1.6197 -0.2502 2.1377 6 6 1.6133 -2.1897 1.2003 7 6 2.0083 -2.8707 2.4853 8 8 2.5786 -2.2402 3.3591 9 8 1.7583 -4.0525 2.6508 10 7 3.5020 -0.6389 1.2980 11 16 4.2360 0.4890 2.2631 12 8 5.6357 0.3062 2.1006 13 8 3.5786 1.7230 2.0092 14 6 3.8693 0.0643 3.9334 15 6 2.7372 0.5718 4.5430 16 6 2.4492 0.2382 5.8532 17 6 3.2931 -0.6034 6.5537 18 9 2.5826 -1.4260 9.7962 19 9 3.2576 -2.5809 7.9524 20 9 2.5754 0.5015 8.5863 21 9 4.4538 -0.7822 8.6723 22 9 1.3791 -1.2970 7.8665 23 6 4.4244 -1.1121 5.9435 24 6 4.7107 -0.7809 4.6322 25 1 -0.3633 0.5138 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3632 0.5139 0.8901 28 1 1.8933 -0.5138 -0.8900 29 1 1.6937 1.9503 0.9002 30 1 3.1298 1.4426 -0.0208 31 1 1.6598 1.9623 -0.8795 32 1 0.5323 -2.2499 1.0746 33 1 2.1046 -2.6831 0.3617 34 1 4.0399 -1.2451 0.7650 35 1 2.0777 1.2290 3.9957 36 1 1.5650 0.6350 6.3297 37 1 5.0835 -1.7700 6.4906 38 1 5.5946 -1.1783 4.1556 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 REAL300017308402.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:19:25 Heat of formation + Delta-G solvation = 196.384818 kcal Electronic energy + Delta-G solvation = -35704.645261 eV Core-core repulsion = 29877.414725 eV Total energy + Delta-G solvation = -5827.230536 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 16.96 seconds Orbital eigenvalues (eV) -43.04749 -42.92331 -42.31606 -42.20194 -41.92100 -39.72841 -38.39174 -37.22814 -36.32437 -35.85697 -32.82158 -32.20368 -31.78931 -31.45525 -29.24211 -26.61923 -23.59165 -23.34548 -23.14586 -20.01543 -19.67437 -18.35982 -17.92933 -17.26627 -16.36718 -15.76243 -15.37752 -15.19716 -14.73472 -14.57846 -14.24268 -14.15886 -13.93537 -13.77763 -13.75695 -13.37793 -13.36541 -13.07135 -12.82507 -12.77235 -12.69450 -12.57822 -12.50242 -12.36652 -12.28594 -12.22376 -12.11062 -11.97409 -11.93185 -11.77547 -11.71660 -11.53775 -11.40030 -11.25191 -10.94616 -10.81641 -10.72286 -10.58824 -10.55827 -10.26148 -9.86439 -9.62454 -9.51510 -9.18002 -7.75961 -7.67079 -7.20326 -3.67449 -3.30583 -1.94926 0.10333 0.53906 0.71412 2.75404 3.09287 3.78388 3.91458 4.03686 4.21379 4.66523 4.81469 4.96915 5.00278 5.10763 5.17396 5.18974 5.31289 5.35054 5.44742 5.54794 5.65014 5.77279 5.87778 5.93239 5.98436 6.01964 6.09963 6.22956 6.24681 6.45623 6.55292 6.65506 6.79394 6.85508 7.24044 10.40755 10.77511 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013282 B = 0.004196 C = 0.003840 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2107.580010 B = 6670.692777 C = 7290.767669 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.146 4.146 2 C -0.114 4.114 3 C -0.143 4.143 4 C 0.183 3.817 5 H 0.082 0.918 6 C -0.198 4.198 7 C 0.495 3.505 8 O -0.696 6.696 9 O -0.699 6.699 10 N -1.079 6.079 11 S 2.703 3.297 12 O -0.963 6.963 13 O -0.948 6.948 14 C -0.624 4.624 15 C 0.042 3.958 16 C -0.130 4.130 17 C 0.428 3.572 18 F -0.035 7.035 19 F -0.105 7.105 20 F -0.210 7.210 21 F -0.263 7.263 22 F -0.200 7.200 23 C -0.123 4.123 24 C 0.065 3.935 25 H 0.053 0.947 26 H 0.060 0.940 27 H 0.055 0.945 28 H 0.071 0.929 29 H 0.070 0.930 30 H 0.053 0.947 31 H 0.044 0.956 32 H 0.074 0.926 33 H 0.064 0.936 34 H 0.417 0.583 35 H 0.180 0.820 36 H 0.179 0.821 37 H 0.179 0.821 38 H 0.180 0.820 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.294 10.248 -5.477 11.844 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 -0.204 4.204 2 C -0.135 4.135 3 C -0.201 4.201 4 C 0.076 3.924 5 H 0.100 0.900 6 C -0.240 4.240 7 C 0.330 3.670 8 O -0.613 6.613 9 O -0.615 6.615 10 N -0.838 5.838 11 S 2.789 3.211 12 O -0.953 6.953 13 O -0.938 6.938 14 C -0.707 4.707 15 C 0.023 3.977 16 C -0.148 4.148 17 C 0.422 3.578 18 F -0.035 7.035 19 F -0.104 7.104 20 F -0.208 7.208 21 F -0.260 7.260 22 F -0.197 7.197 23 C -0.141 4.141 24 C 0.046 3.954 25 H 0.072 0.928 26 H 0.079 0.921 27 H 0.074 0.926 28 H 0.089 0.911 29 H 0.089 0.911 30 H 0.072 0.928 31 H 0.063 0.937 32 H 0.092 0.908 33 H 0.083 0.917 34 H 0.252 0.748 35 H 0.197 0.803 36 H 0.196 0.804 37 H 0.196 0.804 38 H 0.197 0.803 Dipole moment (debyes) X Y Z Total from point charges 2.791 10.884 -5.266 12.409 hybrid contribution -0.699 -1.294 1.367 2.008 sum 2.092 9.590 -3.898 10.562 Atomic orbital electron populations 1.21858 0.94834 1.02146 1.01598 1.21654 0.95966 0.96979 0.98895 1.22014 1.01117 0.95108 1.01849 1.20605 0.77351 0.97456 0.96952 0.89997 1.23111 1.01639 0.94134 1.05068 1.18141 0.78567 0.85640 0.84620 1.90514 1.52935 1.70680 1.47152 1.90681 1.65607 1.21215 1.84021 1.55060 1.15605 1.54982 1.58149 1.01797 0.72832 0.73880 0.72593 1.93585 1.29822 1.86549 1.85379 1.93663 1.76046 1.40995 1.83053 1.31412 1.03706 1.08659 1.26908 1.20897 0.93770 0.94622 0.88421 1.21689 1.02513 0.98229 0.92351 1.26980 0.94877 0.97520 0.38467 1.99963 1.97308 1.50585 1.55616 1.99951 1.18651 1.97604 1.94201 1.99913 1.99015 1.53938 1.67969 1.99923 1.70231 1.60741 1.95152 1.99927 1.48214 1.72719 1.98866 1.21754 0.95878 1.02759 0.93695 1.20828 0.97688 0.89594 0.87265 0.92796 0.92117 0.92564 0.91085 0.91087 0.92824 0.93678 0.90790 0.91726 0.74835 0.80345 0.80395 0.80418 0.80281 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 332. 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 -1.68 8.94 37.16 0.33 -1.35 16 2 C -0.11 -1.43 2.68 -90.62 -0.24 -1.67 16 3 C -0.14 -1.73 7.46 37.16 0.28 -1.45 16 4 C 0.18 2.78 1.46 -67.93 -0.10 2.68 16 5 H 0.08 1.25 7.19 -51.93 -0.37 0.87 16 6 C -0.20 -3.81 5.26 -27.89 -0.15 -3.95 16 7 C 0.49 12.91 7.92 36.01 0.29 13.19 16 8 O -0.70 -17.19 12.62 -20.22 -0.26 -17.45 16 9 O -0.70 -22.27 18.00 -20.23 -0.36 -22.64 16 10 N -1.08 -15.30 3.96 -4.89 -0.02 -15.32 16 11 S 2.70 36.90 5.34 -107.50 -0.57 36.32 16 12 O -0.96 -14.56 17.28 -57.17 -0.99 -15.55 16 13 O -0.95 -12.90 12.69 -57.17 -0.73 -13.63 16 14 C -0.62 -8.85 3.90 -39.58 -0.15 -9.01 16 15 C 0.04 0.54 8.67 -39.58 -0.34 0.20 16 16 C -0.13 -1.88 8.62 -39.58 -0.34 -2.22 16 17 C 0.43 7.27 4.82 -39.58 -0.19 7.08 16 18 F -0.03 -0.75 16.66 2.25 0.04 -0.72 16 19 F -0.10 -2.25 15.31 2.25 0.03 -2.21 16 20 F -0.21 -4.22 15.31 2.25 0.03 -4.19 16 21 F -0.26 -5.39 15.31 2.25 0.03 -5.35 16 22 F -0.20 -4.32 15.31 2.25 0.03 -4.29 16 23 C -0.12 -1.86 8.62 -39.58 -0.34 -2.20 16 24 C 0.06 0.92 8.53 -39.58 -0.34 0.58 16 25 H 0.05 0.53 8.14 -51.93 -0.42 0.11 16 26 H 0.06 0.73 6.43 -51.93 -0.33 0.40 16 27 H 0.06 0.62 8.14 -51.93 -0.42 0.20 16 28 H 0.07 0.85 8.14 -51.93 -0.42 0.42 16 29 H 0.07 0.88 7.04 -51.93 -0.37 0.51 16 30 H 0.05 0.66 5.95 -51.93 -0.31 0.36 16 31 H 0.04 0.48 8.14 -51.93 -0.42 0.06 16 32 H 0.07 1.37 6.30 -51.93 -0.33 1.04 16 33 H 0.06 1.18 8.14 -51.93 -0.42 0.76 16 34 H 0.42 5.39 8.88 -34.47 -0.31 5.08 16 35 H 0.18 1.74 7.62 -52.49 -0.40 1.34 16 36 H 0.18 2.26 7.40 -52.49 -0.39 1.88 16 37 H 0.18 2.41 7.40 -52.49 -0.39 2.02 16 38 H 0.18 2.08 7.62 -52.49 -0.40 1.68 16 LS Contribution 337.23 15.07 5.08 5.08 Total: -1.00 -36.68 337.23 -4.68 -41.36 By element: Atomic # 1 Polarization: 22.42 SS G_CDS: -5.71 Total: 16.71 kcal Atomic # 6 Polarization: 3.18 SS G_CDS: -1.30 Total: 1.88 kcal Atomic # 7 Polarization: -15.30 SS G_CDS: -0.02 Total: -15.32 kcal Atomic # 8 Polarization: -66.94 SS G_CDS: -2.33 Total: -69.27 kcal Atomic # 9 Polarization: -16.93 SS G_CDS: 0.18 Total: -16.76 kcal Atomic # 16 Polarization: 36.90 SS G_CDS: -0.57 Total: 36.32 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -36.68 -4.68 -41.36 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. REAL300017308402.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 237.741 kcal (2) G-P(sol) polarization free energy of solvation -36.678 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 201.063 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.678 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.356 kcal (6) G-S(sol) free energy of system = (1) + (5) 196.385 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.96 seconds