Wall clock time and date at job start Thu Jan 16 2020 19:49:48 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 H 1.08994 * 109.87277 * 2 1 4 4 C 1.54331 * 109.88023 * 238.98113 * 2 1 3 5 5 H 1.09002 * 110.71925 * 336.75849 * 4 2 1 6 6 N 1.46501 * 110.71448 * 99.84746 * 4 2 1 7 7 C 1.34773 * 119.99613 * 204.99552 * 6 4 2 8 8 O 1.21590 * 120.00459 * 0.02562 * 7 6 4 9 9 C 1.47514 * 119.99929 * 179.97438 * 7 6 4 10 10 N 1.31170 * 122.57986 * 0.29903 * 9 7 6 11 11 S 1.56197 * 108.93914 * 179.97438 * 10 9 7 12 12 N 1.69342 * 97.39746 * 0.02562 * 11 10 9 13 13 C 1.30923 * 106.30015 * 359.74860 * 12 11 10 14 14 O 1.35797 * 123.74302 * 179.97438 * 13 12 11 15 15 C 1.55151 * 102.94039 * 218.38985 * 4 2 1 16 16 C 1.54911 * 101.58468 * 35.50377 * 15 4 2 17 17 N 1.47019 * 109.88115 * 121.01647 * 2 1 3 18 18 C 1.34779 * 125.82529 * 298.39498 * 17 2 1 19 19 O 1.21279 * 119.99469 * 359.87998 * 18 17 2 20 20 C 1.50696 * 120.00031 * 179.87166 * 18 17 2 21 Xx 1.81007 * 109.47023 * 180.02562 * 20 18 17 22 21 F 6.59551 * 89.74304 * 88.49154 * 2 1 3 23 22 F 1.61005 * 89.99697 * 135.00136 * 21 20 18 24 23 F 1.61001 * 90.00059 * 315.00553 * 21 20 18 25 24 F 1.60996 * 90.00038 * 225.00594 * 21 20 18 26 25 F 1.61001 * 89.99586 * 45.00311 * 21 20 18 27 26 H 1.09001 * 109.47002 * 300.69946 * 1 2 3 28 27 H 1.08993 * 109.46955 * 60.70383 * 1 2 3 29 28 H 1.09000 * 109.47050 * 180.70212 * 1 2 3 30 29 H 0.97000 * 120.00314 * 25.00174 * 6 4 2 31 30 H 1.09003 * 110.99905 * 153.58240 * 15 4 2 32 31 H 1.09005 * 111.00526 * 277.42749 * 15 4 2 33 32 H 1.08996 * 110.36540 * 81.82469 * 16 15 4 34 33 H 1.08993 * 110.36566 * 204.15165 * 16 15 4 35 34 H 1.08993 * 109.47495 * 300.00258 * 20 18 17 36 35 H 1.08999 * 109.46809 * 60.01244 * 20 18 17 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 1 1.9006 1.0250 0.0000 4 6 2.0549 -0.7479 -1.2438 5 1 1.3051 -1.4437 -1.6203 6 7 2.4515 0.1991 -2.2889 7 6 2.4532 -0.1849 -3.5807 8 8 2.1252 -1.3171 -3.8789 9 6 2.8520 0.7687 -4.6331 10 7 3.2193 1.9998 -4.3684 11 16 3.5715 2.7228 -5.7074 12 7 3.2527 1.4244 -6.7467 13 6 2.8724 0.4293 -5.9856 14 8 2.5272 -0.7949 -6.4611 15 6 3.2876 -1.5133 -0.6945 16 6 2.8145 -1.8805 0.7342 17 7 2.0300 -0.7124 1.1849 18 6 1.8096 -0.3619 2.4675 19 8 1.1477 0.6220 2.7220 20 6 2.3854 -1.1925 3.5852 21 9 1.5005 0.1736 6.5932 22 9 1.5393 -1.9340 5.7306 23 9 2.2937 0.9942 4.6237 24 9 3.4251 -0.6582 5.7070 25 9 0.4080 -0.2815 4.6473 26 1 -0.3633 0.5247 0.8837 27 1 -0.3633 0.5028 -0.8962 28 1 -0.3633 -1.0276 0.0126 29 1 2.7129 1.1024 -2.0510 30 1 3.4851 -2.4093 -1.2830 31 1 4.1654 -0.8680 -0.6616 32 1 2.1886 -2.7724 0.7090 33 1 3.6716 -2.0358 1.3894 34 1 1.9974 -2.2090 3.5197 35 1 3.4719 -1.2121 3.5008 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 REAL300033540465.mol2 36 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 19:49:48 Heat of formation + Delta-G solvation = 284.794982 kcal Electronic energy + Delta-G solvation = -33219.014514 eV Core-core repulsion = 27389.796049 eV Total energy + Delta-G solvation = -5829.218465 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 9.08 seconds Orbital eigenvalues (eV) -43.39126 -43.26358 -42.96137 -42.82442 -42.30469 -41.25175 -39.64363 -38.44948 -37.27904 -34.49696 -32.77640 -32.18712 -31.59675 -30.02622 -29.39624 -26.54908 -24.95485 -23.61758 -21.84028 -20.65816 -19.91658 -18.98652 -18.20664 -17.79920 -17.37481 -16.84136 -16.43063 -15.89809 -15.15953 -14.82940 -14.44119 -14.21432 -14.17244 -14.01734 -13.93389 -13.79480 -13.61501 -13.51003 -13.26202 -13.13663 -13.07704 -12.91548 -12.82998 -12.76976 -12.67528 -12.51169 -12.37179 -12.15808 -12.10375 -12.05250 -11.61765 -11.47820 -11.46199 -11.22919 -11.05291 -10.62132 -10.49346 -10.44247 -9.98866 -9.62548 -9.48759 -9.08267 -8.93868 -8.52846 -7.51991 -6.45179 -4.14692 -3.67951 -2.48314 1.31605 1.44362 1.49697 2.60426 2.82973 3.14844 3.23485 3.28522 3.38985 3.43472 3.81294 4.04567 4.41623 4.50876 4.57205 4.61841 4.69071 4.89944 5.01839 5.20991 5.48304 5.49525 5.59719 5.65617 5.82621 5.90252 6.02846 6.32503 6.56751 6.65198 6.86716 7.73068 8.41820 8.72707 9.35440 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.022823 B = 0.002236 C = 0.002167 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1226.546132 B =12520.238396 C =12918.330652 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.166 4.166 2 C 0.135 3.865 3 H 0.094 0.906 4 C 0.144 3.856 5 H 0.114 0.886 6 N -0.723 5.723 7 C 0.612 3.388 8 O -0.499 6.499 9 C -0.057 4.057 10 N -0.499 5.499 11 S 0.400 5.600 12 N -0.598 5.598 13 C 0.384 3.616 14 O -0.658 6.658 15 C -0.146 4.146 16 C 0.077 3.923 17 N -0.601 5.601 18 C 0.480 3.520 19 O -0.440 6.440 20 C 0.373 3.627 21 F -0.035 7.035 22 F -0.158 7.158 23 F -0.150 7.150 24 F -0.282 7.282 25 F -0.160 7.160 26 H 0.073 0.927 27 H 0.078 0.922 28 H 0.064 0.936 29 H 0.406 0.594 30 H 0.103 0.897 31 H 0.088 0.912 32 H 0.093 0.907 33 H 0.086 0.914 34 H 0.183 0.817 35 H 0.183 0.817 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.401 -3.873 19.324 19.758 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 -0.224 4.224 2 C 0.033 3.967 3 H 0.112 0.888 4 C 0.037 3.963 5 H 0.132 0.868 6 N -0.379 5.379 7 C 0.394 3.606 8 O -0.370 6.370 9 C -0.249 4.249 10 N -0.346 5.346 11 S 0.440 5.560 12 N -0.473 5.473 13 C 0.167 3.833 14 O -0.566 6.566 15 C -0.185 4.185 16 C -0.045 4.045 17 N -0.338 5.338 18 C 0.264 3.736 19 O -0.311 6.311 20 C 0.325 3.675 21 F -0.035 7.035 22 F -0.158 7.158 23 F -0.148 7.148 24 F -0.279 7.279 25 F -0.157 7.157 26 H 0.092 0.908 27 H 0.097 0.903 28 H 0.083 0.917 29 H 0.242 0.758 30 H 0.121 0.879 31 H 0.107 0.893 32 H 0.111 0.889 33 H 0.104 0.896 34 H 0.200 0.800 35 H 0.200 0.800 Dipole moment (debyes) X Y Z Total from point charges 1.227 -2.849 18.620 18.876 hybrid contribution -0.410 -0.721 1.373 1.604 sum 0.816 -3.571 19.993 20.326 Atomic orbital electron populations 1.22187 0.92916 1.03229 1.04064 1.21992 0.95872 0.96792 0.82045 0.88805 1.21851 0.96762 0.91546 0.86107 0.86773 1.45772 1.71042 1.15774 1.05266 1.17023 0.76905 0.86240 0.80417 1.90814 1.45751 1.19042 1.81392 1.22798 1.13525 0.91140 0.97420 1.72070 1.16250 1.11505 1.34799 1.81533 1.58941 1.27121 0.88402 1.77557 1.42070 1.03837 1.23868 1.20853 0.85024 0.91683 0.85771 1.93948 1.65538 1.15582 1.81496 1.23300 0.99119 1.02924 0.93181 1.22919 0.95258 0.88419 0.97859 1.48542 1.52818 1.29747 1.02689 1.19798 0.83943 0.87535 0.82356 1.91029 1.36264 1.24540 1.79294 1.31048 1.01783 0.89255 0.45371 1.99968 1.85616 1.97146 1.20792 1.99956 1.30527 1.96962 1.88334 1.99908 1.96507 1.92135 1.26227 1.99928 1.48945 1.82671 1.96363 1.99928 1.79333 1.62019 1.74423 0.90787 0.90286 0.91687 0.75768 0.87894 0.89311 0.88857 0.89624 0.80015 0.79985 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 190. 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 -0.17 -1.46 9.10 37.16 0.34 -1.12 16 2 C 0.13 1.09 3.21 -66.95 -0.21 0.88 16 3 H 0.09 0.83 7.72 -51.93 -0.40 0.43 16 4 C 0.14 1.44 2.84 -66.09 -0.19 1.25 16 5 H 0.11 1.29 7.25 -51.93 -0.38 0.91 16 6 N -0.72 -10.30 5.18 -53.07 -0.27 -10.58 16 7 C 0.61 12.89 7.81 -12.48 -0.10 12.79 16 8 O -0.50 -12.21 15.36 -13.00 -0.20 -12.41 16 9 C -0.06 -1.38 6.69 -83.92 -0.56 -1.94 16 10 N -0.50 -10.53 10.83 24.03 0.26 -10.27 16 11 S 0.40 8.39 24.20 -107.50 -2.60 5.79 16 12 N -0.60 -16.43 12.18 28.50 0.35 -16.09 16 13 C 0.38 11.37 8.19 -17.49 -0.14 11.23 16 14 O -0.66 -22.82 17.64 -37.39 -0.66 -23.48 16 15 C -0.15 -0.98 6.77 -24.58 -0.17 -1.15 16 16 C 0.08 0.19 6.70 -2.35 -0.02 0.17 16 17 N -0.60 -3.21 3.07 -162.76 -0.50 -3.71 16 18 C 0.48 3.20 6.97 -10.99 -0.08 3.13 16 19 O -0.44 -5.17 11.53 5.56 0.06 -5.11 16 20 C 0.37 1.32 4.48 36.00 0.16 1.48 16 21 F -0.04 -0.56 16.66 2.25 0.04 -0.52 16 22 F -0.16 -1.77 15.88 2.25 0.04 -1.74 16 23 F -0.15 -2.16 13.71 2.25 0.03 -2.12 16 24 F -0.28 -3.61 15.87 2.25 0.04 -3.58 16 25 F -0.16 -2.18 13.71 2.25 0.03 -2.15 16 26 H 0.07 0.74 6.91 -51.93 -0.36 0.38 16 27 H 0.08 0.76 8.14 -51.93 -0.42 0.33 16 28 H 0.06 0.51 8.14 -51.93 -0.42 0.08 16 29 H 0.41 5.31 7.86 -40.82 -0.32 4.99 16 30 H 0.10 0.78 8.14 -51.93 -0.42 0.35 16 31 H 0.09 0.61 8.14 -51.93 -0.42 0.19 16 32 H 0.09 0.07 8.14 -51.93 -0.42 -0.36 16 33 H 0.09 -0.11 7.48 -51.93 -0.39 -0.49 16 34 H 0.18 -0.31 7.65 -51.93 -0.40 -0.71 16 35 H 0.18 -0.18 7.35 -51.93 -0.38 -0.56 16 LS Contribution 331.51 15.07 5.00 5.00 Total: -1.00 -44.61 331.51 -4.10 -48.71 By element: Atomic # 1 Polarization: 10.28 SS G_CDS: -4.74 Total: 5.54 kcal Atomic # 6 Polarization: 27.68 SS G_CDS: -0.96 Total: 26.72 kcal Atomic # 7 Polarization: -40.48 SS G_CDS: -0.17 Total: -40.65 kcal Atomic # 8 Polarization: -40.20 SS G_CDS: -0.80 Total: -41.00 kcal Atomic # 9 Polarization: -10.28 SS G_CDS: 0.17 Total: -10.11 kcal Atomic # 16 Polarization: 8.39 SS G_CDS: -2.60 Total: 5.79 kcal Total LS contribution 5.00 Total: 5.00 kcal Total: -44.61 -4.10 -48.71 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. REAL300033540465.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 333.504 kcal (2) G-P(sol) polarization free energy of solvation -44.608 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 288.896 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.101 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.709 kcal (6) G-S(sol) free energy of system = (1) + (5) 284.795 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 9.08 seconds