Wall clock time and date at job start Mon Jan 13 2020 19:08:14 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 1.53006 * 109.46997 * 179.97438 * 3 2 1 5 5 H 1.09005 * 109.46600 * 305.00222 * 4 3 2 6 6 N 1.46500 * 109.46857 * 64.99738 * 4 3 2 7 7 S 1.65600 * 119.99859 * 214.99992 * 6 4 3 8 8 O 1.42100 * 106.40160 * 178.54687 * 7 6 4 9 9 O 1.42103 * 106.40416 * 311.46261 * 7 6 4 10 10 C 1.76198 * 107.21767 * 65.00421 * 7 6 4 11 11 C 1.38236 * 120.00074 * 270.27160 * 10 7 6 12 12 C 1.38237 * 119.99918 * 179.97438 * 11 10 7 13 13 C 1.38237 * 119.99736 * 359.97438 * 12 11 10 14 Xx 1.81002 * 119.99475 * 179.97438 * 13 12 11 15 14 F 7.64900 * 108.84397 * 154.77547 * 2 1 3 16 15 F 1.60999 * 89.99813 * 135.00262 * 14 13 12 17 16 F 1.60993 * 90.00279 * 314.99811 * 14 13 12 18 17 F 1.61010 * 89.99969 * 224.99929 * 14 13 12 19 18 F 1.60997 * 90.00122 * 45.00131 * 14 13 12 20 19 C 1.38227 * 120.00495 * 359.95893 * 13 12 11 21 20 C 1.38238 * 119.99962 * 359.85121 * 20 13 12 22 21 C 1.50693 * 109.47471 * 185.00271 * 4 3 2 23 22 O 1.21929 * 120.00266 * 89.99632 * 22 4 3 24 23 O 1.21925 * 119.99936 * 270.00078 * 22 4 3 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 1.09000 * 109.47050 * 120.00096 * 2 1 3 29 28 H 1.09001 * 109.46801 * 240.00208 * 2 1 3 30 29 H 1.09000 * 109.47486 * 299.99829 * 3 2 1 31 30 H 1.09001 * 109.47362 * 60.00551 * 3 2 1 32 31 H 0.96994 * 119.99951 * 35.00549 * 6 4 3 33 32 H 1.08000 * 120.00068 * 359.97438 * 11 10 7 34 33 H 1.08001 * 119.99694 * 179.97438 * 12 11 10 35 34 H 1.07998 * 120.00682 * 180.02562 * 20 13 12 36 35 H 1.07996 * 120.00333 * 180.02562 * 21 20 13 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 3.5700 1.4426 0.0006 5 1 3.9329 0.8533 0.8427 6 7 4.0588 0.8587 -1.2509 7 16 5.4425 -0.0512 -1.2551 8 8 5.6267 -0.4951 -2.5923 9 8 6.4179 0.6984 -0.5437 10 6 5.1224 -1.4917 -0.2923 11 6 5.3704 -1.4833 1.0676 12 6 5.1187 -2.6133 1.8231 13 6 4.6185 -3.7515 1.2186 14 9 4.0006 -6.5487 3.0850 15 9 2.8722 -5.4120 1.4660 16 9 5.7072 -5.0507 2.9493 17 9 4.9948 -6.1407 1.0816 18 9 3.5846 -4.3220 3.3338 19 6 4.3692 -3.7595 -0.1409 20 6 4.6172 -2.6282 -0.8958 21 6 4.0722 2.8580 0.1245 22 8 4.2750 3.3387 1.2266 23 8 4.2759 3.5225 -0.8772 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 1.8934 -0.5138 0.8900 28 1 1.8933 -0.5138 -0.8900 29 1 1.6766 1.9564 -0.8900 30 1 1.6767 1.9563 0.8900 31 1 3.5721 1.0051 -2.0770 32 1 5.7608 -0.5940 1.5399 33 1 5.3129 -2.6069 2.8855 34 1 3.9780 -4.6485 -0.6131 35 1 4.4220 -2.6342 -1.9579 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. 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 REAL300008038292.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 19:08:14 Heat of formation + Delta-G solvation = 194.204731 kcal Electronic energy + Delta-G solvation = -32563.397112 eV Core-core repulsion = 26891.609660 eV Total energy + Delta-G solvation = -5671.787453 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 7.36 seconds Orbital eigenvalues (eV) -43.50216 -43.46140 -42.84819 -42.65867 -42.48865 -40.38236 -38.03222 -37.18272 -35.82786 -35.39862 -33.07080 -32.39770 -32.25698 -32.02039 -28.31540 -24.07980 -23.79764 -23.66041 -20.92996 -19.87832 -18.73576 -18.13859 -17.34490 -16.69549 -15.90374 -15.74963 -15.45326 -14.93800 -14.74434 -14.57118 -14.52588 -14.28466 -14.23850 -13.89720 -13.77905 -13.56539 -13.33582 -13.28408 -12.99249 -12.89060 -12.72523 -12.65667 -12.54887 -12.46887 -12.37498 -12.30351 -12.11472 -12.07473 -11.96724 -11.84203 -11.53525 -11.45162 -11.40669 -11.09195 -10.90447 -10.59081 -10.53408 -10.45323 -10.27519 -10.01791 -9.88638 -7.77856 -7.63646 -7.05356 -4.16092 -3.79404 -2.53054 -0.53100 0.02270 0.28673 2.15319 3.07340 3.28722 3.49419 3.64452 3.72442 4.06954 4.49830 4.54706 4.62556 4.78813 4.86104 4.88011 5.12620 5.16592 5.25147 5.38323 5.40294 5.67745 5.75699 5.89767 5.96182 6.10872 6.11904 6.31818 6.45146 6.57771 6.63904 7.33135 10.41283 10.76743 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013751 B = 0.004091 C = 0.003757 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2035.760367 B = 6842.663893 C = 7450.177936 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.151 4.151 2 C -0.127 4.127 3 C -0.110 4.110 4 C 0.082 3.918 5 H 0.074 0.926 6 N -1.073 6.073 7 S 2.689 3.311 8 O -0.954 6.954 9 O -0.924 6.924 10 C -0.671 4.671 11 C 0.035 3.965 12 C -0.129 4.129 13 C 0.409 3.591 14 F -0.013 7.013 15 F -0.123 7.123 16 F -0.181 7.181 17 F -0.243 7.243 18 F -0.215 7.215 19 C -0.132 4.132 20 C 0.034 3.966 21 C 0.491 3.509 22 O -0.690 6.690 23 O -0.680 6.680 24 H 0.049 0.951 25 H 0.054 0.946 26 H 0.054 0.946 27 H 0.057 0.943 28 H 0.059 0.941 29 H 0.071 0.929 30 H 0.077 0.923 31 H 0.420 0.580 32 H 0.195 0.805 33 H 0.189 0.811 34 H 0.186 0.814 35 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.461 -14.795 -2.321 15.371 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 -0.164 4.164 3 C -0.150 4.150 4 C -0.027 4.027 5 H 0.092 0.908 6 N -0.837 5.837 7 S 2.770 3.230 8 O -0.944 6.944 9 O -0.913 6.913 10 C -0.750 4.750 11 C 0.017 3.983 12 C -0.147 4.147 13 C 0.402 3.598 14 F -0.012 7.012 15 F -0.122 7.122 16 F -0.179 7.179 17 F -0.240 7.240 18 F -0.212 7.212 19 C -0.150 4.150 20 C 0.015 3.985 21 C 0.323 3.677 22 O -0.605 6.605 23 O -0.594 6.594 24 H 0.068 0.932 25 H 0.073 0.927 26 H 0.073 0.927 27 H 0.075 0.925 28 H 0.078 0.922 29 H 0.090 0.910 30 H 0.096 0.904 31 H 0.256 0.744 32 H 0.212 0.788 33 H 0.206 0.794 34 H 0.203 0.797 35 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -2.446 -14.259 -2.482 14.679 hybrid contribution -1.051 -2.055 0.926 2.487 sum -3.497 -16.314 -1.556 16.757 Atomic orbital electron populations 1.21765 0.96002 1.01105 1.01992 1.21621 0.95813 0.97581 1.01416 1.21657 0.93757 0.96099 1.03449 1.22608 0.95737 1.01959 0.82405 0.90762 1.55030 1.47452 1.63761 1.17500 1.02602 0.74103 0.72889 0.73409 1.93587 1.85024 1.82311 1.33513 1.93692 1.56460 1.66847 1.74334 1.32372 1.11614 1.21956 1.09064 1.21461 0.90862 0.95436 0.90542 1.22016 0.99964 0.86907 1.05814 1.27155 1.00240 0.55141 0.77277 1.99966 1.57563 1.49841 1.93864 1.99955 1.84368 1.72114 1.55752 1.99917 1.63577 1.59552 1.94857 1.99925 1.43564 1.88514 1.92034 1.99928 1.93040 1.83068 1.45168 1.21975 1.03040 1.02251 0.87727 1.21252 0.90332 0.86330 1.00574 1.18305 0.77883 0.84861 0.86636 1.90685 1.63044 1.74071 1.32724 1.90641 1.62248 1.63332 1.43202 0.93186 0.92675 0.92688 0.92456 0.92229 0.91030 0.90407 0.74394 0.78840 0.79429 0.79729 0.79198 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 141. 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 -1.61 9.91 37.16 0.37 -1.24 16 2 C -0.13 -1.51 5.82 -26.73 -0.16 -1.66 16 3 C -0.11 -1.79 4.80 -26.73 -0.13 -1.92 16 4 C 0.08 1.60 2.63 -69.08 -0.18 1.42 16 5 H 0.07 1.28 7.21 -51.93 -0.37 0.91 16 6 N -1.07 -17.39 4.59 -5.88 -0.03 -17.42 16 7 S 2.69 39.46 5.65 -107.50 -0.61 38.85 16 8 O -0.95 -14.31 17.28 -57.17 -0.99 -15.30 16 9 O -0.92 -17.81 17.05 -57.17 -0.97 -18.79 16 10 C -0.67 -6.81 5.82 -39.58 -0.23 -7.04 16 11 C 0.04 0.34 8.88 -39.58 -0.35 -0.01 16 12 C -0.13 -1.21 8.62 -39.58 -0.34 -1.55 16 13 C 0.41 4.37 4.82 -39.59 -0.19 4.18 16 14 F -0.01 -0.21 16.65 2.25 0.04 -0.17 16 15 F -0.12 -1.77 15.31 2.25 0.03 -1.73 16 16 F -0.18 -2.85 15.31 2.25 0.03 -2.82 16 17 F -0.24 -3.79 15.30 2.25 0.03 -3.75 16 18 F -0.22 -3.38 15.32 2.25 0.03 -3.35 16 19 C -0.13 -1.06 8.62 -39.59 -0.34 -1.40 16 20 C 0.03 0.25 9.52 -39.58 -0.38 -0.13 16 21 C 0.49 14.17 7.23 36.00 0.26 14.43 16 22 O -0.69 -22.56 18.00 -20.23 -0.36 -22.92 16 23 O -0.68 -21.83 17.59 -20.23 -0.36 -22.18 16 24 H 0.05 0.47 8.14 -51.93 -0.42 0.05 16 25 H 0.05 0.59 8.14 -51.93 -0.42 0.17 16 26 H 0.05 0.56 8.14 -51.93 -0.42 0.14 16 27 H 0.06 0.65 8.14 -51.93 -0.42 0.23 16 28 H 0.06 0.60 7.75 -51.93 -0.40 0.20 16 29 H 0.07 1.17 8.14 -51.93 -0.42 0.75 16 30 H 0.08 1.34 8.14 -51.93 -0.42 0.92 16 31 H 0.42 5.99 8.84 -34.47 -0.30 5.68 16 32 H 0.19 1.76 7.62 -52.49 -0.40 1.36 16 33 H 0.19 1.54 7.40 -52.49 -0.39 1.15 16 34 H 0.19 1.15 7.40 -52.49 -0.39 0.77 16 35 H 0.19 0.89 7.62 -52.49 -0.40 0.49 16 LS Contribution 337.42 15.07 5.08 5.08 Total: -1.00 -41.70 337.42 -4.92 -46.62 By element: Atomic # 1 Polarization: 18.01 SS G_CDS: -5.20 Total: 12.81 kcal Atomic # 6 Polarization: 6.74 SS G_CDS: -1.67 Total: 5.07 kcal Atomic # 7 Polarization: -17.39 SS G_CDS: -0.03 Total: -17.42 kcal Atomic # 8 Polarization: -76.51 SS G_CDS: -2.68 Total: -79.19 kcal Atomic # 9 Polarization: -12.00 SS G_CDS: 0.18 Total: -11.82 kcal Atomic # 16 Polarization: 39.46 SS G_CDS: -0.61 Total: 38.85 kcal Total LS contribution 5.08 Total: 5.08 kcal Total: -41.70 -4.92 -46.62 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. REAL300008038292.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 240.823 kcal (2) G-P(sol) polarization free energy of solvation -41.697 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 199.125 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.921 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.618 kcal (6) G-S(sol) free energy of system = (1) + (5) 194.205 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.36 seconds