Wall clock time and date at job start Tue Jan 14 2020 12:13:22 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 1.09001 * 109.46801 * 2 1 4 4 C 1.52997 * 109.47127 * 239.99728 * 2 1 3 5 5 N 1.46503 * 109.47014 * 184.99892 * 4 2 1 6 6 C 1.34778 * 119.99700 * 179.97438 * 5 4 2 7 7 O 1.21276 * 119.99972 * 0.02562 * 6 5 4 8 8 C 1.50695 * 119.99824 * 180.02562 * 6 5 4 9 9 S 1.81005 * 109.47392 * 180.02562 * 8 6 5 10 10 C 1.76197 * 99.99982 * 180.02562 * 9 8 6 11 11 N 1.30183 * 125.68055 * 0.30444 * 10 9 8 12 12 N 1.40169 * 108.03512 * 180.02562 * 11 10 9 13 13 C 1.34911 * 107.40995 * 359.97438 * 12 11 10 14 14 O 1.21827 * 126.21472 * 179.97438 * 13 12 11 15 15 N 1.34794 * 107.57170 * 359.73373 * 13 12 11 16 16 N 1.46500 * 109.46998 * 119.99942 * 2 1 3 17 17 C 1.34773 * 119.99910 * 275.00232 * 16 2 1 18 18 O 1.21288 * 120.00271 * 359.97438 * 17 16 2 19 19 C 1.50699 * 119.99928 * 179.97438 * 17 16 2 20 Xx 1.81000 * 109.47331 * 179.97438 * 19 17 16 21 20 F 6.49543 * 100.95400 * 76.68245 * 2 1 3 22 21 F 1.61008 * 89.99999 * 45.00105 * 20 19 17 23 22 F 1.60997 * 90.00321 * 225.00060 * 20 19 17 24 23 F 1.61007 * 90.00142 * 134.99878 * 20 19 17 25 24 F 1.60997 * 90.00296 * 315.00130 * 20 19 17 26 25 H 1.09001 * 109.47002 * 59.99846 * 1 2 3 27 26 H 1.08993 * 109.46955 * 180.02562 * 1 2 3 28 27 H 1.09000 * 109.47050 * 300.00112 * 1 2 3 29 28 H 1.08998 * 109.47192 * 305.00392 * 4 2 1 30 29 H 1.08998 * 109.46934 * 65.00238 * 4 2 1 31 30 H 0.96997 * 120.00215 * 0.02562 * 5 4 2 32 31 H 1.08998 * 109.47446 * 300.00685 * 8 6 5 33 32 H 1.09008 * 109.46819 * 60.00695 * 8 6 5 34 33 H 0.96995 * 126.29905 * 179.97438 * 12 11 10 35 34 H 0.96995 * 120.00293 * 94.99410 * 16 2 1 36 35 H 1.09000 * 109.47712 * 299.99892 * 19 17 16 37 36 H 1.08995 * 109.47183 * 60.00106 * 19 17 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 1.5301 0.0000 0.0000 3 1 1.8933 1.0277 0.0000 4 6 2.0401 -0.7213 -1.2492 5 7 3.5001 -0.8264 -1.1905 6 6 4.1731 -1.4292 -2.1906 7 8 3.5699 -1.8843 -3.1393 8 6 5.6749 -1.5379 -2.1300 9 16 6.2783 -2.3911 -3.6079 10 6 8.0099 -2.3794 -3.2823 11 7 8.5809 -1.8720 -2.2282 12 7 9.9641 -2.0645 -2.3488 13 6 10.1821 -2.7057 -3.5156 14 8 11.2651 -3.0424 -3.9604 15 7 8.9836 -2.9110 -4.0973 16 7 2.0184 -0.6906 1.1962 17 6 2.1470 -0.0182 2.3571 18 8 1.8590 1.1587 2.4115 19 6 2.6488 -0.7288 3.5877 20 9 2.7643 1.4689 6.2056 21 9 1.2526 0.9883 4.5729 22 9 4.1682 -0.1194 5.3733 23 9 2.0293 -0.6677 5.9289 24 9 3.3916 1.5366 4.0175 25 1 -0.3633 0.5139 -0.8900 26 1 -0.3633 -1.0276 0.0005 27 1 -0.3633 0.5139 0.8900 28 1 1.6054 -1.7198 -1.2951 29 1 1.7517 -0.1584 -2.1369 30 1 3.9825 -0.4628 -0.4316 31 1 6.1099 -0.5395 -2.0842 32 1 5.9629 -2.1008 -1.2421 33 1 10.6401 -1.7876 -1.7108 34 1 2.2490 -1.6317 1.1527 35 1 1.9759 -1.5506 3.8326 36 1 3.6479 -1.1213 3.3987 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. 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 REAL300024999153.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 12:13:22 Heat of formation + Delta-G solvation = 294.931178 kcal Electronic energy + Delta-G solvation = -32550.243790 eV Core-core repulsion = 26628.727474 eV Total energy + Delta-G solvation = -5921.516316 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 366.080 amu Computer time = 6.96 seconds Orbital eigenvalues (eV) -43.50705 -43.40233 -43.03886 -42.90775 -42.48830 -41.13787 -39.83668 -39.39214 -37.28609 -34.94966 -34.55943 -32.81624 -30.41491 -30.10218 -29.72349 -27.92146 -26.44035 -22.72193 -21.72896 -21.46573 -20.85050 -19.40622 -18.74308 -17.74123 -17.07842 -17.03302 -16.71650 -16.17755 -15.80597 -15.25496 -15.20503 -14.68833 -14.33899 -14.26166 -14.10869 -13.93603 -13.84832 -13.77945 -13.63156 -13.51259 -13.46026 -13.35009 -13.24380 -12.93973 -12.91135 -12.78536 -12.54166 -12.50213 -12.44035 -12.28545 -12.25468 -11.84089 -11.63615 -11.21829 -11.20900 -10.85739 -10.84739 -10.41459 -10.20115 -10.05928 -10.04419 -9.60955 -8.76653 -8.40332 -7.92848 -7.01048 -6.31020 -4.25061 -3.79851 -2.59404 1.11191 1.42691 1.79343 2.35472 2.77855 2.82410 3.00759 3.08608 3.21403 3.62375 3.77162 4.24113 4.39763 4.49271 4.72932 4.77912 4.85268 5.06078 5.13570 5.16053 5.23781 5.35435 5.46923 5.48496 5.88545 6.03999 6.74030 6.93188 6.97137 7.53762 7.84513 8.09387 8.46182 9.92840 10.24018 Molecular weight = 366.08amu Principal moments of inertia in cm(-1) A = 0.011046 B = 0.002217 C = 0.001905 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2534.199312 B =12627.388231 C =14691.530838 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 0.136 3.864 3 H 0.107 0.893 4 C 0.112 3.888 5 N -0.737 5.737 6 C 0.538 3.462 7 O -0.515 6.515 8 C -0.155 4.155 9 S 0.059 5.941 10 C 0.200 3.800 11 N -0.397 5.397 12 N -0.584 5.584 13 C 0.580 3.420 14 O -0.646 6.646 15 N -0.651 5.651 16 N -0.712 5.712 17 C 0.465 3.535 18 O -0.438 6.438 19 C 0.362 3.638 20 F -0.028 7.028 21 F -0.173 7.173 22 F -0.266 7.266 23 F -0.156 7.156 24 F -0.148 7.148 25 H 0.080 0.920 26 H 0.067 0.933 27 H 0.070 0.930 28 H 0.082 0.918 29 H 0.094 0.906 30 H 0.403 0.597 31 H 0.118 0.882 32 H 0.117 0.883 33 H 0.404 0.596 34 H 0.411 0.589 35 H 0.183 0.817 36 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -25.760 3.441 15.297 30.157 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 0.125 0.875 4 C -0.012 4.012 5 N -0.392 5.392 6 C 0.323 3.677 7 O -0.389 6.389 8 C -0.307 4.307 9 S 0.284 5.716 10 C -0.193 4.193 11 N -0.241 5.241 12 N -0.334 5.334 13 C 0.272 3.728 14 O -0.530 6.530 15 N -0.425 5.425 16 N -0.368 5.368 17 C 0.247 3.753 18 O -0.309 6.309 19 C 0.314 3.686 20 F -0.028 7.028 21 F -0.170 7.170 22 F -0.262 7.262 23 F -0.155 7.155 24 F -0.147 7.147 25 H 0.099 0.901 26 H 0.086 0.914 27 H 0.089 0.911 28 H 0.100 0.900 29 H 0.112 0.888 30 H 0.237 0.763 31 H 0.136 0.864 32 H 0.135 0.865 33 H 0.244 0.756 34 H 0.247 0.753 35 H 0.200 0.800 36 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -26.608 3.409 13.464 30.015 hybrid contribution 1.951 0.870 2.667 3.417 sum -24.657 4.279 16.131 29.774 Atomic orbital electron populations 1.22162 0.92795 1.03395 1.04070 1.21546 0.95758 0.98134 0.81232 0.87498 1.21729 0.80553 1.01985 0.96971 1.45885 1.07036 1.61649 1.24614 1.19949 0.88726 0.77099 0.81940 1.90766 1.69675 1.46231 1.32269 1.23519 0.94291 1.07479 1.05400 1.85685 0.90555 1.72506 1.22854 1.25922 0.99389 0.99604 0.94403 1.76835 0.89809 1.33630 1.23836 1.48611 1.04554 1.57363 1.22855 1.19512 0.89771 0.82401 0.81103 1.90710 1.26687 1.64412 1.71155 1.74374 0.96690 1.40438 1.30980 1.45974 1.68055 1.14857 1.07939 1.20342 0.81314 0.89398 0.84270 1.91056 1.44804 1.13870 1.81122 1.30983 1.09366 0.68431 0.59833 1.99969 1.94276 1.97616 1.10923 1.99927 1.88343 1.62647 1.66104 1.99929 1.34846 1.97463 1.94004 1.99957 1.35587 1.87980 1.91961 1.99908 1.98676 1.96050 1.20020 0.90147 0.91407 0.91073 0.90015 0.88816 0.76276 0.86419 0.86488 0.75572 0.75301 0.80000 0.79686 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 136. 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 -0.30 9.48 37.16 0.35 0.05 16 2 C 0.14 0.26 2.73 -67.93 -0.19 0.07 16 3 H 0.11 0.38 7.58 -51.93 -0.39 -0.02 16 4 C 0.11 0.39 5.23 -4.04 -0.02 0.37 16 5 N -0.74 -4.02 5.39 -60.30 -0.32 -4.34 16 6 C 0.54 5.75 7.85 -10.99 -0.09 5.67 16 7 O -0.51 -7.42 15.86 5.56 0.09 -7.33 16 8 C -0.16 -2.03 5.67 36.00 0.20 -1.83 16 9 S 0.06 1.15 21.45 -107.50 -2.31 -1.16 16 10 C 0.20 5.10 8.33 -88.20 -0.73 4.36 16 11 N -0.40 -9.82 11.98 30.71 0.37 -9.45 16 12 N -0.58 -15.55 7.39 27.70 0.20 -15.34 16 13 C 0.58 18.15 9.41 -86.78 -0.82 17.33 16 14 O -0.65 -21.97 18.06 5.07 0.09 -21.87 16 15 N -0.65 -19.85 11.63 -16.34 -0.19 -20.04 16 16 N -0.71 0.08 4.52 -53.80 -0.24 -0.17 16 17 C 0.47 1.23 7.12 -10.99 -0.08 1.16 16 18 O -0.44 -3.59 12.13 5.55 0.07 -3.52 16 19 C 0.36 0.26 5.47 36.01 0.20 0.46 16 20 F -0.03 -0.40 16.66 2.25 0.04 -0.37 16 21 F -0.17 -2.01 13.71 2.25 0.03 -1.98 16 22 F -0.27 -3.10 15.88 2.25 0.04 -3.06 16 23 F -0.16 -1.51 15.87 2.25 0.04 -1.48 16 24 F -0.15 -1.86 13.71 2.25 0.03 -1.83 16 25 H 0.08 0.13 8.14 -51.93 -0.42 -0.29 16 26 H 0.07 0.06 8.14 -51.93 -0.42 -0.36 16 27 H 0.07 0.25 8.14 -51.93 -0.42 -0.18 16 28 H 0.08 0.26 8.14 -51.93 -0.42 -0.17 16 29 H 0.09 0.42 8.14 -51.93 -0.42 0.00 16 30 H 0.40 1.37 8.14 -40.82 -0.33 1.04 16 31 H 0.12 1.51 8.14 -51.92 -0.42 1.08 16 32 H 0.12 1.38 8.14 -51.91 -0.42 0.96 16 33 H 0.40 9.31 8.96 -182.55 -1.64 7.68 16 34 H 0.41 -1.34 8.60 -40.82 -0.35 -1.70 16 35 H 0.18 -0.84 7.65 -51.93 -0.40 -1.24 16 36 H 0.19 -0.65 7.65 -51.93 -0.40 -1.05 16 LS Contribution 351.10 15.07 5.29 5.29 Total: -1.00 -48.82 351.10 -4.42 -53.23 By element: Atomic # 1 Polarization: 12.24 SS G_CDS: -6.47 Total: 5.77 kcal Atomic # 6 Polarization: 28.81 SS G_CDS: -1.17 Total: 27.64 kcal Atomic # 7 Polarization: -49.15 SS G_CDS: -0.19 Total: -49.34 kcal Atomic # 8 Polarization: -32.97 SS G_CDS: 0.25 Total: -32.72 kcal Atomic # 9 Polarization: -8.89 SS G_CDS: 0.17 Total: -8.72 kcal Atomic # 16 Polarization: 1.15 SS G_CDS: -2.31 Total: -1.16 kcal Total LS contribution 5.29 Total: 5.29 kcal Total: -48.82 -4.42 -53.23 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. REAL300024999153.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 348.166 kcal (2) G-P(sol) polarization free energy of solvation -48.817 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 299.349 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.417 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.235 kcal (6) G-S(sol) free energy of system = (1) + (5) 294.931 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 6.97 seconds