Wall clock time and date at job start Wed Jan 15 2020 11:49:04 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 C 1.52993 * 109.47481 * 180.02562 * 4 3 2 6 6 N 1.46502 * 109.47126 * 64.99536 * 5 4 3 7 7 S 1.65602 * 119.99860 * 215.00217 * 6 5 4 8 8 O 1.42099 * 106.39995 * 178.54355 * 7 6 5 9 9 O 1.42097 * 106.40368 * 311.46129 * 7 6 5 10 10 C 1.76198 * 107.21931 * 65.00451 * 7 6 5 11 11 C 1.38235 * 119.99594 * 270.27239 * 10 7 6 12 12 C 1.38239 * 119.99534 * 180.02562 * 11 10 7 13 13 C 1.38227 * 120.00066 * 359.97438 * 12 11 10 14 Xx 1.81006 * 119.99748 * 179.97438 * 13 12 11 15 14 F 8.27101 * 54.17588 * 332.61122 * 2 1 3 16 15 F 1.61005 * 89.99582 * 135.00203 * 14 13 12 17 16 F 1.61000 * 90.00221 * 314.99957 * 14 13 12 18 17 F 1.61003 * 90.00024 * 224.99775 * 14 13 12 19 18 F 1.60999 * 90.00036 * 45.00366 * 14 13 12 20 19 C 1.38236 * 120.00277 * 359.96124 * 13 12 11 21 20 C 1.38225 * 119.99634 * 359.85370 * 20 13 12 22 21 C 1.50697 * 109.47454 * 185.00035 * 5 4 3 23 22 O 1.21922 * 120.00261 * 69.99686 * 22 5 4 24 23 O 1.21922 * 120.00137 * 250.00054 * 22 5 4 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 1.09000 * 109.46866 * 300.00212 * 4 3 2 33 32 H 1.08996 * 109.47261 * 59.99820 * 4 3 2 34 33 H 1.09007 * 109.47176 * 304.99801 * 5 4 3 35 34 H 0.96995 * 119.99769 * 35.00375 * 6 5 4 36 35 H 1.07994 * 120.00338 * 359.97241 * 11 10 7 37 36 H 1.08009 * 119.99587 * 179.97438 * 12 11 10 38 37 H 1.08001 * 119.99760 * 180.02562 * 20 13 12 39 38 H 1.08005 * 120.00129 * 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 6 4.0800 2.8851 0.0013 6 7 3.6918 3.5397 1.2531 7 16 3.2950 5.1475 1.2583 8 8 2.9373 5.4682 2.5956 9 8 4.3271 5.8178 0.5478 10 6 1.8306 5.3264 0.2950 11 6 1.9218 5.5584 -1.0647 12 6 0.7728 5.6994 -1.8204 13 6 -0.4672 5.6078 -1.2165 14 9 -3.3109 5.9545 -3.0851 15 9 -2.6156 4.5167 -1.4653 16 9 -1.3274 7.0692 -2.9464 17 9 -2.5934 6.7605 -1.0792 18 9 -1.3497 4.8254 -3.3325 19 6 -0.5584 5.3744 0.1430 20 6 0.5904 5.2297 0.8979 21 6 5.5819 2.8870 -0.1219 22 8 6.1080 2.5559 -1.1708 23 8 6.2710 3.2196 0.8273 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 3.9329 0.9289 0.8909 32 1 3.9338 0.9287 -0.8891 33 1 3.6457 3.4244 -0.8406 34 1 3.6672 3.0314 2.0788 35 1 2.8906 5.6304 -1.5365 36 1 0.8441 5.8810 -2.8827 37 1 -1.5273 5.3025 0.6147 38 1 0.5193 5.0470 1.9600 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 REAL300010794911.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 11:49:04 Heat of formation + Delta-G solvation = 189.399771 kcal Electronic energy + Delta-G solvation = -34836.393450 eV Core-core repulsion = 29008.860019 eV Total energy + Delta-G solvation = -5827.533430 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 12.15 seconds Orbital eigenvalues (eV) -43.50206 -43.45661 -42.83396 -42.64809 -42.50814 -40.38334 -38.06189 -37.15073 -35.80244 -35.74570 -33.90841 -32.40078 -32.32390 -32.02160 -30.03728 -26.03503 -24.00396 -23.66355 -22.21452 -20.85352 -19.86264 -18.69642 -18.14293 -17.30643 -16.68558 -15.90426 -15.74991 -15.44403 -15.26741 -14.78325 -14.60671 -14.56029 -14.31694 -14.27800 -13.89015 -13.72278 -13.58628 -13.47489 -13.32650 -13.27771 -12.98634 -12.94488 -12.74167 -12.67300 -12.55082 -12.46227 -12.35514 -12.30412 -12.11488 -12.02853 -11.99581 -11.84998 -11.47162 -11.41902 -11.25032 -11.07941 -10.98040 -10.92343 -10.53036 -10.46758 -10.41383 -10.27238 -10.01486 -9.82494 -7.75592 -7.61950 -7.04782 -4.16098 -3.80218 -2.53220 -0.52820 0.02049 0.31572 2.15510 3.12085 3.28499 3.49235 3.66491 3.75130 4.06950 4.49613 4.54631 4.64705 4.72346 4.85697 4.87882 4.99813 5.14292 5.15823 5.19008 5.39463 5.44858 5.59288 5.77369 5.79556 5.84087 5.87037 6.06163 6.15780 6.23223 6.31600 6.47217 6.62973 6.67142 7.33541 10.42481 10.78445 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.010937 B = 0.004056 C = 0.003538 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2559.553432 B = 6901.559696 C = 7912.126126 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 -0.125 4.125 3 C -0.122 4.122 4 C -0.109 4.109 5 C 0.081 3.919 6 N -1.072 6.072 7 S 2.691 3.309 8 O -0.956 6.956 9 O -0.921 6.921 10 C -0.671 4.671 11 C 0.035 3.965 12 C -0.129 4.129 13 C 0.410 3.590 14 F -0.014 7.014 15 F -0.122 7.122 16 F -0.182 7.182 17 F -0.241 7.241 18 F -0.216 7.216 19 C -0.132 4.132 20 C 0.033 3.967 21 C 0.489 3.511 22 O -0.693 6.693 23 O -0.676 6.676 24 H 0.051 0.949 25 H 0.051 0.949 26 H 0.052 0.948 27 H 0.061 0.939 28 H 0.062 0.938 29 H 0.057 0.943 30 H 0.059 0.941 31 H 0.067 0.933 32 H 0.082 0.918 33 H 0.074 0.926 34 H 0.419 0.581 35 H 0.194 0.806 36 H 0.189 0.811 37 H 0.185 0.815 38 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.329 0.871 2.443 15.547 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 -0.210 4.210 2 C -0.163 4.163 3 C -0.160 4.160 4 C -0.148 4.148 5 C -0.028 4.028 6 N -0.835 5.835 7 S 2.771 3.229 8 O -0.945 6.945 9 O -0.911 6.911 10 C -0.750 4.750 11 C 0.016 3.984 12 C -0.147 4.147 13 C 0.402 3.598 14 F -0.013 7.013 15 F -0.121 7.121 16 F -0.181 7.181 17 F -0.238 7.238 18 F -0.213 7.213 19 C -0.150 4.150 20 C 0.015 3.985 21 C 0.322 3.678 22 O -0.608 6.608 23 O -0.590 6.590 24 H 0.070 0.930 25 H 0.071 0.929 26 H 0.071 0.929 27 H 0.080 0.920 28 H 0.081 0.919 29 H 0.076 0.924 30 H 0.078 0.922 31 H 0.086 0.914 32 H 0.100 0.900 33 H 0.092 0.908 34 H 0.254 0.746 35 H 0.211 0.789 36 H 0.206 0.794 37 H 0.203 0.797 38 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -14.490 1.657 2.607 14.816 hybrid contribution -2.294 -0.299 -0.934 2.495 sum -16.785 1.358 1.673 16.922 Atomic orbital electron populations 1.21787 0.96274 1.01320 1.01588 1.21540 0.95312 0.97232 1.02207 1.21721 0.96219 0.96595 1.01469 1.21632 0.93924 0.95750 1.03520 1.22511 1.04127 0.93656 0.82460 1.54959 1.81655 1.29511 1.17375 1.02570 0.73209 0.73690 0.73416 1.93582 1.84302 1.83109 1.33555 1.93684 1.50594 1.72471 1.74346 1.32427 1.21724 1.11789 1.09079 1.21439 0.96948 0.89431 0.90556 1.22011 0.84879 1.02027 1.05801 1.27143 0.53911 1.01499 0.77225 1.99966 1.20856 1.86261 1.94258 1.99955 1.85327 1.70626 1.56223 1.99917 1.36600 1.86629 1.94942 1.99926 1.96307 1.34794 1.92758 1.99928 1.76762 1.98702 1.45915 1.21979 1.03026 1.02272 0.87707 1.21248 0.86011 0.90663 1.00566 1.18329 0.85783 0.77984 0.85749 1.90683 1.74291 1.60402 1.35442 1.90650 1.64447 1.58619 1.45248 0.93033 0.92949 0.92921 0.91976 0.91911 0.92416 0.92230 0.91389 0.89985 0.90782 0.74561 0.78941 0.79446 0.79744 0.79203 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 202. 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 -1.44 9.91 37.16 0.37 -1.07 16 2 C -0.13 -1.35 5.93 -26.73 -0.16 -1.51 16 3 C -0.12 -1.45 5.10 -26.73 -0.14 -1.59 16 4 C -0.11 -1.76 4.80 -26.73 -0.13 -1.89 16 5 C 0.08 1.58 2.64 -69.09 -0.18 1.40 16 6 N -1.07 -17.30 4.43 -5.88 -0.03 -17.33 16 7 S 2.69 39.78 5.65 -107.50 -0.61 39.17 16 8 O -0.96 -14.49 17.28 -57.17 -0.99 -15.48 16 9 O -0.92 -17.87 17.05 -57.17 -0.97 -18.85 16 10 C -0.67 -6.83 5.82 -39.58 -0.23 -7.06 16 11 C 0.03 0.33 8.88 -39.58 -0.35 -0.02 16 12 C -0.13 -1.20 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 -0.23 16.66 2.25 0.04 -0.19 16 15 F -0.12 -1.76 15.30 2.25 0.03 -1.72 16 16 F -0.18 -2.89 15.32 2.25 0.03 -2.85 16 17 F -0.24 -3.74 15.31 2.25 0.03 -3.71 16 18 F -0.22 -3.40 15.31 2.25 0.03 -3.36 16 19 C -0.13 -1.06 8.62 -39.59 -0.34 -1.40 16 20 C 0.03 0.25 9.52 -39.59 -0.38 -0.12 16 21 C 0.49 14.02 7.36 36.00 0.26 14.28 16 22 O -0.69 -22.42 18.00 -20.23 -0.36 -22.78 16 23 O -0.68 -21.64 17.36 -20.23 -0.35 -21.99 16 24 H 0.05 0.45 8.14 -51.93 -0.42 0.02 16 25 H 0.05 0.45 8.14 -51.93 -0.42 0.03 16 26 H 0.05 0.51 8.14 -51.93 -0.42 0.09 16 27 H 0.06 0.65 8.14 -51.93 -0.42 0.22 16 28 H 0.06 0.69 8.14 -51.93 -0.42 0.27 16 29 H 0.06 0.66 8.14 -51.93 -0.42 0.23 16 30 H 0.06 0.60 7.75 -51.93 -0.40 0.20 16 31 H 0.07 1.09 8.14 -51.93 -0.42 0.67 16 32 H 0.08 1.44 8.14 -51.93 -0.42 1.02 16 33 H 0.07 1.26 7.21 -51.93 -0.37 0.89 16 34 H 0.42 5.92 8.84 -34.47 -0.30 5.61 16 35 H 0.19 1.72 7.62 -52.49 -0.40 1.32 16 36 H 0.19 1.54 7.40 -52.48 -0.39 1.15 16 37 H 0.19 1.16 7.40 -52.49 -0.39 0.77 16 38 H 0.19 0.90 7.62 -52.48 -0.40 0.50 16 LS Contribution 358.69 15.07 5.41 5.41 Total: -1.00 -41.47 358.69 -5.58 -47.05 By element: Atomic # 1 Polarization: 19.03 SS G_CDS: -6.04 Total: 12.99 kcal Atomic # 6 Polarization: 5.46 SS G_CDS: -1.80 Total: 3.66 kcal Atomic # 7 Polarization: -17.30 SS G_CDS: -0.03 Total: -17.33 kcal Atomic # 8 Polarization: -76.42 SS G_CDS: -2.68 Total: -79.10 kcal Atomic # 9 Polarization: -12.01 SS G_CDS: 0.18 Total: -11.83 kcal Atomic # 16 Polarization: 39.78 SS G_CDS: -0.61 Total: 39.17 kcal Total LS contribution 5.41 Total: 5.41 kcal Total: -41.47 -5.58 -47.05 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. REAL300010794911.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 236.445 kcal (2) G-P(sol) polarization free energy of solvation -41.470 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 194.976 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.576 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.045 kcal (6) G-S(sol) free energy of system = (1) + (5) 189.400 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 12.16 seconds