Wall clock time and date at job start Mon Jan 13 2020 19:15:21 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 1.53000 * 1 3 3 C 1.50696 * 109.87905 * 2 1 4 4 O 1.21924 * 120.00363 * 125.85858 * 3 2 1 5 5 O 1.21927 * 119.99577 * 305.85726 * 3 2 1 6 6 C 1.54327 * 109.88247 * 238.81778 * 2 1 3 7 7 C 1.55155 * 102.94472 * 262.78048 * 6 2 1 8 8 C 1.54910 * 101.58047 * 324.49682 * 7 6 2 9 9 N 1.47033 * 109.88238 * 121.01655 * 2 1 3 10 10 S 1.65595 * 125.64358 * 300.45244 * 9 2 1 11 11 O 1.42097 * 106.40111 * 209.35305 * 10 9 2 12 12 O 1.42097 * 106.40803 * 342.27225 * 10 9 2 13 13 C 1.76199 * 107.21914 * 95.81460 * 10 9 2 14 14 C 1.38237 * 120.00005 * 264.53383 * 13 10 9 15 15 C 1.38242 * 119.99923 * 179.97438 * 14 13 10 16 16 C 1.38231 * 119.99791 * 359.97438 * 15 14 13 17 Xx 1.81003 * 119.99716 * 179.97438 * 16 15 14 18 17 F 9.19538 * 49.64924 * 132.58315 * 2 1 3 19 18 F 1.61005 * 89.99970 * 134.99725 * 17 16 15 20 19 F 1.61001 * 89.99871 * 315.00008 * 17 16 15 21 20 F 1.61001 * 90.00037 * 224.99729 * 17 16 15 22 21 F 1.61001 * 89.99963 * 44.99729 * 17 16 15 23 22 C 1.38238 * 120.00371 * 359.95059 * 16 15 14 24 23 C 1.38234 * 119.99764 * 359.86219 * 23 16 15 25 24 H 1.08997 * 109.46821 * 298.98762 * 1 2 3 26 25 H 1.09001 * 109.46822 * 58.98077 * 1 2 3 27 26 H 1.08991 * 109.47293 * 178.98992 * 1 2 3 28 27 H 1.09005 * 110.71803 * 21.14541 * 6 2 1 29 28 H 1.08998 * 110.71951 * 144.41339 * 6 2 1 30 29 H 1.08996 * 111.00628 * 82.57172 * 7 6 2 31 30 H 1.09004 * 110.99996 * 206.42130 * 7 6 2 32 31 H 1.09003 * 110.36453 * 155.85022 * 8 7 6 33 32 H 1.08999 * 110.36786 * 278.16986 * 8 7 6 34 33 H 1.08000 * 119.99908 * 359.97438 * 14 13 10 35 34 H 1.07994 * 119.99425 * 179.97438 * 15 14 13 36 35 H 1.08002 * 119.99859 * 180.02562 * 23 16 15 37 36 H 1.07997 * 119.99776 * 179.97438 * 24 23 16 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 2.0424 1.4172 0.0000 4 8 2.8314 1.7802 0.8557 5 8 1.6680 2.2007 -0.8558 6 6 2.0549 -0.7514 -1.2416 7 6 2.3518 -2.1706 -0.6892 8 6 2.8567 -1.8488 0.7395 9 7 2.0300 -0.7125 1.1850 10 16 1.7168 -0.3054 2.7593 11 8 2.8410 -0.7335 3.5157 12 8 1.2579 1.0393 2.7425 13 6 0.3553 -1.2891 3.2914 14 6 -0.9289 -0.7807 3.2343 15 6 -1.9971 -1.5527 3.6513 16 6 -1.7812 -2.8332 4.1249 17 9 -4.4237 -4.7419 5.1598 18 9 -2.5829 -5.1047 3.8678 19 9 -3.7767 -2.5828 5.4753 20 9 -2.3502 -4.2846 5.9791 21 9 -4.0094 -3.4029 3.3640 22 6 -0.4971 -3.3423 4.1806 23 6 0.5707 -2.5717 3.7600 24 1 -0.3633 0.4980 0.8989 25 1 -0.3633 0.5296 -0.8807 26 1 -0.3633 -1.0274 -0.0181 27 1 1.2918 -0.7920 -2.0190 28 1 2.9657 -0.2856 -1.6178 29 1 1.4451 -2.7746 -0.6564 30 1 3.1269 -2.6638 -1.2758 31 1 2.7086 -2.7061 1.3962 32 1 3.9091 -1.5659 0.7152 33 1 -1.0976 0.2197 2.8638 34 1 -3.0003 -1.1552 3.6070 35 1 -0.3285 -4.3429 4.5503 36 1 1.5738 -2.9692 3.8039 RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300008066193.mol2 37 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 19:15:21 Heat of formation + Delta-G solvation = 219.616818 kcal Electronic energy + Delta-G solvation = -34727.287751 eV Core-core repulsion = 28928.376108 eV Total energy + Delta-G solvation = -5798.911642 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 8.24 seconds Orbital eigenvalues (eV) -43.49881 -43.45770 -42.84696 -42.63035 -42.50970 -40.34399 -39.04711 -37.04182 -36.08554 -35.49612 -32.45253 -32.36260 -31.98090 -30.71800 -30.51441 -25.50119 -23.96267 -23.63767 -22.32820 -20.93602 -19.63068 -18.92042 -17.51838 -16.65976 -16.27738 -15.92442 -15.74405 -15.30067 -14.84581 -14.71833 -14.57207 -14.28185 -14.09311 -13.89362 -13.63921 -13.53997 -13.33760 -13.30825 -13.27624 -13.03504 -12.99153 -12.96899 -12.69609 -12.53737 -12.45230 -12.30754 -12.14379 -12.09500 -11.85675 -11.73380 -11.65965 -11.61749 -11.42490 -11.29429 -11.17767 -11.08396 -10.93355 -10.79951 -10.49016 -10.29543 -10.19221 -10.00086 -8.99879 -7.69675 -7.53938 -6.97931 -4.16033 -3.79626 -2.51642 -0.48906 0.04054 0.42515 2.18888 3.21295 3.30704 3.51559 3.73943 4.02937 4.10696 4.50406 4.56991 4.59105 4.71719 4.86178 4.88039 5.01832 5.15366 5.25134 5.41088 5.46225 5.54141 5.66333 5.79727 5.87428 6.00340 6.08586 6.24082 6.35895 6.36971 6.43056 6.75599 6.86866 6.93810 10.49187 10.84754 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.017094 B = 0.003565 C = 0.003525 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1637.601791 B = 7851.161346 C = 7941.152910 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 0.103 3.897 3 C 0.499 3.501 4 O -0.673 6.673 5 O -0.689 6.689 6 C -0.098 4.098 7 C -0.132 4.132 8 C 0.121 3.879 9 N -0.970 5.970 10 S 2.708 3.292 11 O -0.947 6.947 12 O -0.899 6.899 13 C -0.676 4.676 14 C 0.034 3.966 15 C -0.129 4.129 16 C 0.406 3.594 17 F -0.014 7.014 18 F -0.124 7.124 19 F -0.180 7.180 20 F -0.240 7.240 21 F -0.221 7.221 22 C -0.131 4.131 23 C 0.029 3.971 24 H 0.050 0.950 25 H 0.081 0.919 26 H 0.048 0.952 27 H 0.077 0.923 28 H 0.074 0.926 29 H 0.071 0.929 30 H 0.078 0.922 31 H 0.065 0.935 32 H 0.075 0.925 33 H 0.193 0.807 34 H 0.188 0.812 35 H 0.185 0.815 36 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.056 -13.667 3.923 14.786 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 -0.211 4.211 2 C 0.014 3.986 3 C 0.331 3.669 4 O -0.587 6.587 5 O -0.604 6.604 6 C -0.138 4.138 7 C -0.171 4.171 8 C -0.004 4.004 9 N -0.811 5.811 10 S 2.789 3.211 11 O -0.937 6.937 12 O -0.889 6.889 13 C -0.753 4.753 14 C 0.016 3.984 15 C -0.147 4.147 16 C 0.399 3.601 17 F -0.013 7.013 18 F -0.123 7.123 19 F -0.179 7.179 20 F -0.237 7.237 21 F -0.218 7.218 22 C -0.149 4.149 23 C 0.011 3.989 24 H 0.069 0.931 25 H 0.100 0.900 26 H 0.067 0.933 27 H 0.096 0.904 28 H 0.093 0.907 29 H 0.089 0.911 30 H 0.097 0.903 31 H 0.084 0.916 32 H 0.093 0.907 33 H 0.210 0.790 34 H 0.205 0.795 35 H 0.202 0.798 36 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -3.546 -12.653 4.558 13.908 hybrid contribution -1.883 -1.767 0.425 2.617 sum -5.429 -14.419 4.982 16.193 Atomic orbital electron populations 1.22131 0.95077 1.00304 1.03558 1.22548 0.93820 0.99197 0.82991 1.18104 0.80965 0.84420 0.83367 1.90643 1.43016 1.79571 1.45500 1.90663 1.68224 1.55032 1.46477 1.22392 1.01937 0.93317 0.96133 1.22809 1.01176 0.97648 0.95467 1.21996 0.95773 0.87032 0.95641 1.58242 1.61365 1.40145 1.21314 1.02199 0.73365 0.73582 0.71904 1.93558 1.47058 1.83492 1.69621 1.93665 1.81357 1.28743 1.85168 1.32849 1.19543 1.10992 1.11894 1.21421 0.86772 0.99469 0.90748 1.22017 1.04116 0.88694 0.99872 1.27151 0.59244 0.78145 0.95554 1.99966 1.78510 1.23478 1.99382 1.99955 1.75697 1.91106 1.45529 1.99917 1.83183 1.36136 1.98632 1.99926 1.95387 1.91439 1.36915 1.99928 1.66725 1.60134 1.94997 1.21987 0.84890 1.05219 1.02802 1.21254 0.97600 0.89796 0.90294 0.93091 0.89980 0.93341 0.90433 0.90697 0.91068 0.90291 0.91621 0.90715 0.79003 0.79526 0.79754 0.79503 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 153. 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 -2.64 8.30 37.16 0.31 -2.33 16 2 C 0.10 2.13 0.77 -131.99 -0.10 2.03 16 3 C 0.50 14.60 5.94 36.00 0.21 14.81 16 4 O -0.67 -21.93 15.36 -26.89 -0.41 -22.34 16 5 O -0.69 -22.49 17.67 -20.23 -0.36 -22.85 16 6 C -0.10 -1.67 6.01 -24.90 -0.15 -1.82 16 7 C -0.13 -1.59 7.09 -24.58 -0.17 -1.76 16 8 C 0.12 1.65 7.04 -2.53 -0.02 1.63 16 9 N -0.97 -17.25 2.81 -98.87 -0.28 -17.53 16 10 S 2.71 47.28 5.01 -107.50 -0.54 46.74 16 11 O -0.95 -17.35 17.10 -57.18 -0.98 -18.32 16 12 O -0.90 -19.77 13.66 -65.81 -0.90 -20.67 16 13 C -0.68 -7.77 5.97 -39.58 -0.24 -8.00 16 14 C 0.03 0.35 9.08 -39.58 -0.36 -0.01 16 15 C -0.13 -1.24 8.62 -39.58 -0.34 -1.59 16 16 C 0.41 4.48 4.82 -39.58 -0.19 4.29 16 17 F -0.01 -0.23 16.66 2.25 0.04 -0.19 16 18 F -0.12 -1.80 15.31 2.25 0.03 -1.76 16 19 F -0.18 -2.88 15.31 2.25 0.03 -2.84 16 20 F -0.24 -3.78 15.31 2.25 0.03 -3.74 16 21 F -0.22 -3.48 15.31 2.25 0.03 -3.44 16 22 C -0.13 -1.12 8.62 -39.58 -0.34 -1.46 16 23 C 0.03 0.25 9.52 -39.58 -0.38 -0.13 16 24 H 0.05 0.86 5.73 -51.93 -0.30 0.56 16 25 H 0.08 1.49 8.00 -51.93 -0.42 1.08 16 26 H 0.05 0.64 8.14 -51.93 -0.42 0.21 16 27 H 0.08 1.18 7.83 -51.93 -0.41 0.78 16 28 H 0.07 1.41 7.85 -51.93 -0.41 1.00 16 29 H 0.07 0.72 8.14 -51.93 -0.42 0.29 16 30 H 0.08 0.77 8.14 -51.93 -0.42 0.35 16 31 H 0.07 0.62 8.14 -51.93 -0.42 0.19 16 32 H 0.07 1.08 8.14 -51.93 -0.42 0.66 16 33 H 0.19 1.83 6.60 -52.49 -0.35 1.48 16 34 H 0.19 1.54 7.40 -52.49 -0.39 1.15 16 35 H 0.19 1.22 7.40 -52.49 -0.39 0.84 16 36 H 0.19 1.08 7.75 -52.49 -0.41 0.67 16 LS Contribution 330.57 15.07 4.98 4.98 Total: -1.00 -41.81 330.57 -5.24 -47.05 By element: Atomic # 1 Polarization: 14.44 SS G_CDS: -5.17 Total: 9.27 kcal Atomic # 6 Polarization: 7.43 SS G_CDS: -1.77 Total: 5.67 kcal Atomic # 7 Polarization: -17.25 SS G_CDS: -0.28 Total: -17.53 kcal Atomic # 8 Polarization: -81.54 SS G_CDS: -2.65 Total: -84.19 kcal Atomic # 9 Polarization: -12.16 SS G_CDS: 0.18 Total: -11.98 kcal Atomic # 16 Polarization: 47.28 SS G_CDS: -0.54 Total: 46.74 kcal Total LS contribution 4.98 Total: 4.98 kcal Total: -41.81 -5.24 -47.05 kcal The number of atoms in the molecule is 36 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. REAL300008066193.mol2 37 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 266.667 kcal (2) G-P(sol) polarization free energy of solvation -41.805 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 224.862 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.245 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.050 kcal (6) G-S(sol) free energy of system = (1) + (5) 219.617 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 8.25 seconds