Wall clock time and date at job start Thu Jan 16 2020 21:14:18 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 O 2 2 C 1.21923 * 1 3 3 O 1.21928 * 120.00107 * 2 1 4 4 C 1.50700 * 119.99985 * 179.73349 * 2 1 3 5 5 C 1.53003 * 109.46995 * 357.48452 * 4 2 1 6 6 H 1.09003 * 109.87304 * 306.48083 * 5 4 2 7 7 C 1.54322 * 109.88154 * 67.50098 * 5 4 2 8 8 C 1.55153 * 102.93931 * 141.61062 * 7 5 4 9 9 C 1.54910 * 101.58577 * 324.49614 * 8 7 5 10 10 N 1.47024 * 109.87853 * 185.47055 * 5 4 2 11 11 S 1.65595 * 125.82583 * 61.53014 * 10 5 4 12 12 O 1.42097 * 106.40163 * 17.98984 * 11 10 5 13 13 O 1.42104 * 106.40323 * 150.90792 * 11 10 5 14 14 C 1.76201 * 107.21907 * 264.45047 * 11 10 5 15 15 C 1.38239 * 119.99789 * 275.27602 * 14 11 10 16 16 C 1.38224 * 119.99688 * 180.02562 * 15 14 11 17 17 C 1.38236 * 120.00706 * 359.97333 * 16 15 14 18 Xx 1.80999 * 120.00504 * 179.97438 * 17 16 15 19 18 F 9.27037 * 164.11966 * 196.89897 * 2 1 3 20 19 F 1.60998 * 89.99928 * 135.00428 * 18 17 16 21 20 F 1.61001 * 89.99902 * 314.99843 * 18 17 16 22 21 F 1.61008 * 89.99684 * 225.00253 * 18 17 16 23 22 F 1.61000 * 89.99924 * 45.00229 * 18 17 16 24 23 C 1.38240 * 119.99309 * 359.95891 * 17 16 15 25 24 C 1.38234 * 119.99797 * 94.99888 * 14 11 10 26 25 H 1.08998 * 109.47109 * 117.48332 * 4 2 1 27 26 H 1.09003 * 109.46746 * 237.48859 * 4 2 1 28 27 H 1.09000 * 110.71434 * 259.96950 * 7 5 4 29 28 H 1.08995 * 110.71984 * 23.24700 * 7 5 4 30 29 H 1.09007 * 111.00669 * 82.57309 * 8 7 5 31 30 H 1.09010 * 111.00399 * 206.42172 * 8 7 5 32 31 H 1.08998 * 110.36990 * 155.85041 * 9 8 7 33 32 H 1.08999 * 110.36541 * 278.17631 * 9 8 7 34 33 H 1.07997 * 120.00077 * 359.97438 * 15 14 11 35 34 H 1.08004 * 119.99890 * 179.97438 * 16 15 14 36 35 H 1.08000 * 119.99530 * 180.02562 * 24 17 16 37 36 H 1.07992 * 120.00098 * 0.21374 * 25 14 11 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0061 5 6 0.9796 -2.4670 0.0748 6 1 0.3074 -2.3303 0.9219 7 6 0.1661 -2.5402 -1.2345 8 6 0.0364 -4.0670 -1.4781 9 6 1.4031 -4.5817 -0.9615 10 7 1.7059 -3.7379 0.2129 11 16 2.6999 -4.1545 1.4701 12 8 2.3842 -3.2742 2.5400 13 8 2.6332 -5.5695 1.5825 14 6 4.3486 -3.7714 0.9806 15 6 5.0768 -4.6795 0.2348 16 6 6.3704 -4.3792 -0.1487 17 6 6.9357 -3.1706 0.2128 18 9 10.1358 -2.4271 -0.7374 19 9 8.1589 -1.3002 -0.7218 20 9 9.1007 -4.2552 0.1441 21 9 8.9453 -2.2420 1.1963 22 9 8.3142 -3.3134 -1.7740 23 6 6.2070 -2.2620 0.9573 24 6 4.9118 -2.5604 1.3373 25 1 2.5651 -1.3869 -0.9052 26 1 2.6327 -1.3395 0.8729 27 1 -0.8160 -2.0857 -1.1041 28 1 0.7073 -2.0639 -2.0520 29 1 -0.7844 -4.4871 -0.8966 30 1 -0.0873 -4.2843 -2.5391 31 1 1.3273 -5.6280 -0.6658 32 1 2.1691 -4.4574 -1.7269 33 1 4.6354 -5.6239 -0.0473 34 1 6.9395 -5.0888 -0.7310 35 1 6.6485 -1.3176 1.2394 36 1 4.3425 -1.8507 1.9190 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300017614337.mol2 37 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 21:14:18 Heat of formation + Delta-G solvation = 207.539034 kcal Electronic energy + Delta-G solvation = -34197.668620 eV Core-core repulsion = 28398.233245 eV Total energy + Delta-G solvation = -5799.435374 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 30.00 seconds Orbital eigenvalues (eV) -43.16131 -43.02623 -42.91578 -42.83420 -42.59601 -40.50472 -38.84230 -37.61939 -36.78504 -36.17967 -32.51181 -32.39551 -32.20834 -30.97860 -30.66066 -25.77569 -24.12399 -23.81948 -22.08494 -21.03178 -19.60870 -18.49216 -17.97502 -17.37082 -16.86693 -16.12530 -15.95989 -15.56537 -15.21910 -14.82453 -14.71556 -14.18096 -14.00903 -13.92243 -13.75316 -13.55174 -13.48745 -13.38923 -13.28670 -13.12345 -13.02289 -12.91851 -12.86311 -12.79379 -12.59258 -12.48054 -12.45404 -12.35712 -12.35466 -12.28130 -12.15789 -11.77753 -11.66239 -11.23089 -11.15737 -10.95372 -10.75712 -10.67594 -10.44012 -10.40292 -10.18356 -10.15395 -9.06874 -7.74499 -7.63000 -7.22547 -4.08592 -3.58661 -2.70243 -0.67988 -0.06761 -0.02861 2.02388 2.65924 3.15840 3.35766 3.37134 3.50743 3.94447 4.19398 4.43100 4.44940 4.56475 4.72360 4.78516 4.94165 5.03792 5.08810 5.24547 5.32422 5.36565 5.48623 5.72523 5.84626 6.00007 6.00762 6.06089 6.19504 6.41552 6.55857 6.69020 6.79988 6.89221 10.43582 10.79224 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.012258 B = 0.003886 C = 0.003438 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2283.707987 B = 7203.280308 C = 8141.997199 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.499 3.501 3 O -0.699 6.699 4 C -0.207 4.207 5 C 0.169 3.831 6 H 0.090 0.910 7 C -0.103 4.103 8 C -0.132 4.132 9 C 0.111 3.889 10 N -1.002 6.002 11 S 2.707 3.293 12 O -0.928 6.928 13 O -0.943 6.943 14 C -0.675 4.675 15 C 0.034 3.966 16 C -0.132 4.132 17 C 0.420 3.580 18 F -0.132 7.132 19 F -0.152 7.152 20 F -0.180 7.180 21 F -0.170 7.170 22 F -0.172 7.172 23 C -0.126 4.126 24 C 0.044 3.956 25 H 0.065 0.935 26 H 0.055 0.945 27 H 0.094 0.906 28 H 0.070 0.930 29 H 0.076 0.924 30 H 0.080 0.920 31 H 0.082 0.918 32 H 0.067 0.933 33 H 0.191 0.809 34 H 0.193 0.807 35 H 0.196 0.804 36 H 0.198 0.802 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.515 -16.663 -0.571 17.273 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 O -0.604 6.604 2 C 0.334 3.666 3 O -0.615 6.615 4 C -0.248 4.248 5 C 0.065 3.935 6 H 0.108 0.892 7 C -0.142 4.142 8 C -0.171 4.171 9 C -0.014 4.014 10 N -0.843 5.843 11 S 2.792 3.208 12 O -0.918 6.918 13 O -0.933 6.933 14 C -0.755 4.755 15 C 0.015 3.985 16 C -0.150 4.150 17 C 0.414 3.586 18 F -0.132 7.132 19 F -0.150 7.150 20 F -0.178 7.178 21 F -0.168 7.168 22 F -0.170 7.170 23 C -0.144 4.144 24 C 0.026 3.974 25 H 0.084 0.916 26 H 0.074 0.926 27 H 0.113 0.887 28 H 0.089 0.911 29 H 0.094 0.906 30 H 0.099 0.901 31 H 0.101 0.899 32 H 0.085 0.915 33 H 0.208 0.792 34 H 0.210 0.790 35 H 0.213 0.787 36 H 0.215 0.785 Dipole moment (debyes) X Y Z Total from point charges 4.151 -16.683 0.302 17.194 hybrid contribution 2.498 0.365 -0.932 2.691 sum 6.649 -16.318 -0.630 17.632 Atomic orbital electron populations 1.90626 1.17539 1.90303 1.61965 1.17931 0.86410 0.85670 0.76611 1.90665 1.74113 1.34089 1.62632 1.23293 1.00030 1.00870 1.00632 1.21335 0.92717 0.79039 1.00361 0.89175 1.22536 1.01981 0.93842 0.95878 1.22827 0.95878 0.97176 1.01222 1.22213 0.98174 0.94259 0.86726 1.58883 1.58848 1.28077 1.38514 1.01961 0.72154 0.73760 0.72953 1.93660 1.81839 1.66472 1.49813 1.93609 1.85902 1.28486 1.85334 1.32297 1.28884 1.02742 1.11596 1.21198 0.87463 0.99110 0.90698 1.22008 0.94208 0.95330 1.03480 1.27197 0.41370 0.93712 0.96309 2.00000 1.82828 1.86681 1.43703 1.99923 1.73135 1.69992 1.71980 1.99921 1.95457 1.62382 1.60018 1.99922 1.96437 1.96504 1.23920 1.99920 1.76386 1.99365 1.41330 1.22143 0.91450 1.03262 0.97557 1.21466 0.88450 0.94711 0.92755 0.91627 0.92648 0.88716 0.91112 0.90568 0.90144 0.89934 0.91519 0.79246 0.79028 0.78735 0.78542 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 493. 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 O -0.69 -21.56 15.66 -20.23 -0.32 -21.87 16 2 C 0.50 14.68 7.85 36.01 0.28 14.97 16 3 O -0.70 -23.46 18.00 -20.23 -0.36 -23.82 16 4 C -0.21 -4.33 5.31 -27.88 -0.15 -4.48 16 5 C 0.17 2.94 2.47 -66.95 -0.17 2.78 16 6 H 0.09 1.76 7.96 -51.93 -0.41 1.35 16 7 C -0.10 -1.62 5.45 -24.90 -0.14 -1.75 16 8 C -0.13 -1.39 7.08 -24.58 -0.17 -1.56 16 9 C 0.11 1.06 7.15 -2.35 -0.02 1.05 16 10 N -1.00 -12.80 3.41 -104.17 -0.36 -13.16 16 11 S 2.71 32.44 5.44 -107.50 -0.58 31.86 16 12 O -0.93 -14.28 16.11 -57.17 -0.92 -15.20 16 13 O -0.94 -11.50 16.85 -57.17 -0.96 -12.46 16 14 C -0.68 -6.26 5.97 -39.58 -0.24 -6.49 16 15 C 0.03 0.22 9.52 -39.59 -0.38 -0.16 16 16 C -0.13 -1.01 8.62 -39.59 -0.34 -1.35 16 17 C 0.42 4.58 4.82 -39.58 -0.19 4.39 16 18 F -0.13 -2.59 16.66 2.25 0.04 -2.55 16 19 F -0.15 -2.61 15.31 2.25 0.03 -2.57 16 20 F -0.18 -2.83 15.32 2.25 0.03 -2.80 16 21 F -0.17 -2.79 15.32 2.25 0.03 -2.75 16 22 F -0.17 -2.77 15.31 2.25 0.03 -2.73 16 23 C -0.13 -1.23 8.62 -39.58 -0.34 -1.57 16 24 C 0.04 0.43 8.77 -39.58 -0.35 0.08 16 25 H 0.07 1.25 8.01 -51.93 -0.42 0.83 16 26 H 0.05 1.04 5.41 -51.93 -0.28 0.76 16 27 H 0.09 1.67 7.66 -51.93 -0.40 1.27 16 28 H 0.07 1.14 7.76 -51.93 -0.40 0.74 16 29 H 0.08 0.76 8.14 -51.92 -0.42 0.34 16 30 H 0.08 0.67 8.14 -51.92 -0.42 0.25 16 31 H 0.08 0.63 7.82 -51.93 -0.41 0.23 16 32 H 0.07 0.50 8.14 -51.93 -0.42 0.08 16 33 H 0.19 0.61 7.74 -52.49 -0.41 0.20 16 34 H 0.19 1.11 7.40 -52.48 -0.39 0.72 16 35 H 0.20 1.73 7.40 -52.49 -0.39 1.34 16 36 H 0.20 1.86 6.58 -52.49 -0.35 1.51 16 LS Contribution 333.18 15.07 5.02 5.02 Total: -1.00 -41.91 333.18 -5.61 -47.52 By element: Atomic # 1 Polarization: 14.73 SS G_CDS: -5.11 Total: 9.61 kcal Atomic # 6 Polarization: 8.09 SS G_CDS: -2.19 Total: 5.89 kcal Atomic # 7 Polarization: -12.80 SS G_CDS: -0.36 Total: -13.16 kcal Atomic # 8 Polarization: -70.79 SS G_CDS: -2.57 Total: -73.36 kcal Atomic # 9 Polarization: -13.58 SS G_CDS: 0.18 Total: -13.40 kcal Atomic # 16 Polarization: 32.44 SS G_CDS: -0.58 Total: 31.86 kcal Total LS contribution 5.02 Total: 5.02 kcal Total: -41.91 -5.61 -47.52 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. REAL300017614337.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 255.063 kcal (2) G-P(sol) polarization free energy of solvation -41.911 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 213.152 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.613 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.524 kcal (6) G-S(sol) free energy of system = (1) + (5) 207.539 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 30.00 seconds