Wall clock time and date at job start Mon Jan 13 2020 19:19:44 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 1.52999 * 109.46623 * 2 1 4 4 C 1.52997 * 109.47127 * 119.99936 * 2 1 3 5 5 H 1.09000 * 109.46875 * 184.99989 * 4 2 1 6 6 N 1.46500 * 109.47170 * 65.00312 * 4 2 1 7 7 S 1.65596 * 120.00311 * 144.99786 * 6 4 2 8 8 O 1.42098 * 106.40430 * 178.53906 * 7 6 4 9 9 O 1.42100 * 106.40183 * 311.46352 * 7 6 4 10 10 C 1.76201 * 107.21676 * 65.00051 * 7 6 4 11 11 C 1.38238 * 119.99726 * 270.27546 * 10 7 6 12 12 C 1.38236 * 119.99704 * 180.02562 * 11 10 7 13 13 C 1.38240 * 119.99924 * 359.97438 * 12 11 10 14 Xx 1.81005 * 119.99860 * 179.97438 * 13 12 11 15 14 F 9.99943 * 99.33877 * 102.24867 * 2 1 3 16 15 F 1.60998 * 89.99860 * 134.99978 * 14 13 12 17 16 F 1.60999 * 89.99789 * 315.00037 * 14 13 12 18 17 F 1.60996 * 89.99789 * 224.99917 * 14 13 12 19 18 F 1.60998 * 89.99860 * 44.99904 * 14 13 12 20 19 C 1.38237 * 120.00016 * 359.95860 * 13 12 11 21 20 C 1.38229 * 120.00141 * 90.00170 * 10 7 6 22 21 C 1.50698 * 109.47067 * 305.00325 * 4 2 1 23 22 O 1.21922 * 120.00061 * 90.00028 * 22 4 2 24 23 O 1.21926 * 119.99975 * 269.99657 * 22 4 2 25 24 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 26 25 H 1.08993 * 109.46955 * 300.00075 * 1 2 3 27 26 H 1.09000 * 109.47050 * 59.99904 * 1 2 3 28 27 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 29 28 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 30 29 H 1.09002 * 109.46716 * 179.97438 * 3 2 1 31 30 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 32 31 H 0.97002 * 120.00002 * 325.00226 * 6 4 2 33 32 H 1.07997 * 120.00140 * 359.97438 * 11 10 7 34 33 H 1.07995 * 120.00203 * 179.97438 * 12 11 10 35 34 H 1.07997 * 119.99562 * 180.02562 * 20 13 12 36 35 H 1.08004 * 119.99981 * 0.20565 * 21 10 7 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 2.0399 1.4425 0.0000 4 6 2.0401 -0.7212 1.2492 5 1 3.1264 -0.6443 1.2951 6 7 1.6526 -2.1328 1.1905 7 16 2.6616 -3.2946 1.8023 8 8 1.9951 -4.5374 1.6279 9 8 3.9524 -3.0240 1.2734 10 6 2.7704 -3.0281 3.5406 11 6 3.7471 -2.1942 4.0522 12 6 3.8327 -1.9856 5.4161 13 6 2.9414 -2.6104 6.2682 14 9 3.1527 -2.0933 9.6423 15 9 1.4573 -2.1443 8.1252 16 9 4.6508 -2.5313 7.9828 17 9 2.8739 -3.9176 8.3066 18 9 3.2343 -0.7580 7.8015 19 6 1.9639 -3.4432 5.7565 20 6 1.8756 -3.6484 4.3923 21 6 1.4391 -0.0860 2.4765 22 8 0.3806 -0.4976 2.9199 23 8 2.0115 0.8397 3.0262 24 1 -0.3633 -1.0277 -0.0005 25 1 -0.3633 0.5138 0.8899 26 1 -0.3633 0.5138 -0.8900 27 1 1.8933 -0.5138 -0.8900 28 1 1.6767 1.9563 0.8900 29 1 3.1300 1.4425 0.0005 30 1 1.6766 1.9564 -0.8900 31 1 0.8049 -2.3870 0.7933 32 1 4.4436 -1.7065 3.3865 33 1 4.5960 -1.3345 5.8159 34 1 1.2674 -3.9310 6.4222 35 1 1.1119 -4.2991 3.9925 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 REAL300008076472.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 19:19:44 Heat of formation + Delta-G solvation = 199.933479 kcal Electronic energy + Delta-G solvation = -33012.574129 eV Core-core repulsion = 27341.035093 eV Total energy + Delta-G solvation = -5671.539036 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 11.22 seconds Orbital eigenvalues (eV) -43.63758 -43.34899 -42.44431 -42.30146 -41.65746 -39.98069 -38.44673 -37.27723 -35.94143 -35.21311 -32.82632 -32.23960 -32.01774 -31.69010 -26.67441 -25.67997 -23.67140 -23.36446 -20.61905 -19.68953 -18.41902 -18.15815 -17.33606 -16.42219 -15.76728 -15.57993 -15.24955 -14.88944 -14.52218 -14.39016 -14.26464 -14.10294 -13.92758 -13.79473 -13.64449 -13.50809 -13.30699 -12.70695 -12.67999 -12.43699 -12.41118 -12.36191 -12.26996 -12.21501 -12.18834 -12.13512 -12.03813 -11.90144 -11.68913 -11.64873 -11.51347 -11.44467 -11.18786 -10.60666 -10.43981 -10.41440 -10.25629 -10.11366 -9.89275 -9.82273 -9.61095 -7.89029 -7.74199 -7.13594 -4.16461 -3.21307 -2.24468 -0.15433 0.39115 0.45206 2.52451 3.00831 3.66023 3.68721 3.82332 4.00701 4.42273 4.66809 4.82465 4.88990 4.93344 5.18919 5.20350 5.39672 5.43199 5.50409 5.63863 5.76868 5.81652 6.09535 6.14829 6.24612 6.30725 6.47681 6.52603 6.56252 6.86486 6.97072 7.31057 10.25759 10.63765 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.015055 B = 0.004358 C = 0.003866 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1859.387312 B = 6422.975910 C = 7241.785551 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 -0.080 4.080 3 C -0.144 4.144 4 C 0.070 3.930 5 H 0.084 0.916 6 N -1.077 6.077 7 S 2.700 3.300 8 O -0.956 6.956 9 O -0.948 6.948 10 C -0.658 4.658 11 C 0.041 3.959 12 C -0.114 4.114 13 C 0.375 3.625 14 F -0.124 7.124 15 F -0.084 7.084 16 F -0.305 7.305 17 F -0.065 7.065 18 F -0.171 7.171 19 C -0.129 4.129 20 C 0.041 3.959 21 C 0.485 3.515 22 O -0.678 6.678 23 O -0.685 6.685 24 H 0.049 0.951 25 H 0.072 0.928 26 H 0.044 0.956 27 H 0.065 0.935 28 H 0.072 0.928 29 H 0.052 0.948 30 H 0.048 0.952 31 H 0.419 0.581 32 H 0.185 0.815 33 H 0.187 0.813 34 H 0.182 0.818 35 H 0.189 0.811 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.253 -8.058 -4.658 9.392 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 -0.100 4.100 3 C -0.202 4.202 4 C -0.039 4.039 5 H 0.102 0.898 6 N -0.840 5.840 7 S 2.784 3.216 8 O -0.946 6.946 9 O -0.938 6.938 10 C -0.740 4.740 11 C 0.022 3.978 12 C -0.132 4.132 13 C 0.366 3.634 14 F -0.124 7.124 15 F -0.082 7.082 16 F -0.301 7.301 17 F -0.063 7.063 18 F -0.169 7.169 19 C -0.147 4.147 20 C 0.023 3.977 21 C 0.318 3.682 22 O -0.593 6.593 23 O -0.600 6.600 24 H 0.068 0.932 25 H 0.091 0.909 26 H 0.063 0.937 27 H 0.084 0.916 28 H 0.091 0.909 29 H 0.071 0.929 30 H 0.067 0.933 31 H 0.255 0.745 32 H 0.202 0.798 33 H 0.204 0.796 34 H 0.199 0.801 35 H 0.206 0.794 Dipole moment (debyes) X Y Z Total from point charges 1.706 -8.456 -4.628 9.789 hybrid contribution -0.295 0.464 1.566 1.660 sum 1.410 -7.992 -3.062 8.674 Atomic orbital electron populations 1.21826 0.94813 1.01480 1.01946 1.21015 0.96625 0.96483 0.95898 1.21788 1.00809 0.95429 1.02173 1.22823 0.99918 0.78948 1.02200 0.89776 1.55028 1.36130 1.19178 1.73683 1.01935 0.74037 0.72845 0.72773 1.93589 1.75262 1.40832 1.84962 1.93612 1.39256 1.85329 1.75578 1.31920 1.04064 1.07937 1.30036 1.21231 0.95042 0.91153 0.90370 1.22000 1.00495 1.01189 0.89527 1.27487 0.97638 0.98384 0.39869 1.99972 1.91399 1.97000 1.24053 1.99941 1.67221 1.42904 1.98109 1.99937 1.89062 1.84956 1.56147 1.99928 1.83131 1.24632 1.98638 1.99920 1.96188 1.36488 1.84271 1.21826 0.98728 0.99206 0.94986 1.21076 0.95525 0.94395 0.86738 1.18389 0.84542 0.82685 0.82585 1.90648 1.28198 1.70782 1.69686 1.90714 1.69066 1.36210 1.64005 0.93177 0.90899 0.93719 0.91644 0.90861 0.92873 0.93332 0.74468 0.79761 0.79586 0.80060 0.79408 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 257. 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 -2.42 8.57 37.16 0.32 -2.10 16 2 C -0.08 -1.37 2.89 -90.62 -0.26 -1.63 16 3 C -0.14 -2.45 8.94 37.16 0.33 -2.12 16 4 C 0.07 1.36 2.56 -69.08 -0.18 1.19 16 5 H 0.08 1.58 7.50 -51.93 -0.39 1.19 16 6 N -1.08 -17.56 5.11 -5.88 -0.03 -17.59 16 7 S 2.70 39.75 5.72 -107.50 -0.61 39.13 16 8 O -0.96 -14.33 17.28 -57.17 -0.99 -15.32 16 9 O -0.95 -15.21 16.63 -57.17 -0.95 -16.16 16 10 C -0.66 -9.45 5.94 -39.58 -0.24 -9.68 16 11 C 0.04 0.59 9.52 -39.58 -0.38 0.21 16 12 C -0.11 -1.71 8.62 -39.58 -0.34 -2.05 16 13 C 0.38 5.92 4.82 -39.58 -0.19 5.73 16 14 F -0.12 -2.68 16.66 2.25 0.04 -2.64 16 15 F -0.08 -1.57 15.31 2.25 0.03 -1.53 16 16 F -0.31 -6.32 15.32 2.25 0.03 -6.28 16 17 F -0.06 -1.10 15.32 2.25 0.03 -1.07 16 18 F -0.17 -3.72 15.31 2.25 0.03 -3.68 16 19 C -0.13 -1.64 8.62 -39.58 -0.34 -1.98 16 20 C 0.04 0.51 9.52 -39.59 -0.38 0.13 16 21 C 0.49 12.37 5.53 36.00 0.20 12.57 16 22 O -0.68 -18.88 16.58 -20.23 -0.34 -19.22 16 23 O -0.69 -20.09 17.09 -20.23 -0.35 -20.44 16 24 H 0.05 0.77 6.73 -51.93 -0.35 0.42 16 25 H 0.07 1.51 6.56 -51.93 -0.34 1.17 16 26 H 0.04 0.63 8.14 -51.93 -0.42 0.21 16 27 H 0.07 0.96 8.14 -51.93 -0.42 0.54 16 28 H 0.07 1.50 6.78 -51.93 -0.35 1.15 16 29 H 0.05 0.85 8.14 -51.93 -0.42 0.42 16 30 H 0.05 0.69 8.14 -51.93 -0.42 0.26 16 31 H 0.42 6.11 7.32 -34.46 -0.25 5.85 16 32 H 0.19 2.29 7.62 -52.49 -0.40 1.89 16 33 H 0.19 2.63 7.40 -52.49 -0.39 2.24 16 34 H 0.18 1.77 7.40 -52.49 -0.39 1.38 16 35 H 0.19 1.72 7.62 -52.48 -0.40 1.32 16 LS Contribution 329.33 15.07 4.96 4.96 Total: -1.00 -37.02 329.33 -4.53 -41.54 By element: Atomic # 1 Polarization: 22.99 SS G_CDS: -4.95 Total: 18.04 kcal Atomic # 6 Polarization: 1.70 SS G_CDS: -1.45 Total: 0.25 kcal Atomic # 7 Polarization: -17.56 SS G_CDS: -0.03 Total: -17.59 kcal Atomic # 8 Polarization: -68.52 SS G_CDS: -2.62 Total: -71.14 kcal Atomic # 9 Polarization: -15.38 SS G_CDS: 0.18 Total: -15.21 kcal Atomic # 16 Polarization: 39.75 SS G_CDS: -0.61 Total: 39.13 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -37.02 -4.53 -41.54 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. REAL300008076472.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 241.477 kcal (2) G-P(sol) polarization free energy of solvation -37.015 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 204.462 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.528 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -41.544 kcal (6) G-S(sol) free energy of system = (1) + (5) 199.933 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 11.22 seconds