Wall clock time and date at job start Mon Jan 13 2020 20:35:28 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 N 1.46501 * 1 3 3 C 1.46500 * 119.99544 * 2 1 4 4 C 1.53005 * 115.54696 * 76.12943 * 3 2 1 5 5 C 1.50691 * 109.47489 * 54.25602 * 4 3 2 6 6 O 1.21929 * 120.00031 * 351.56665 * 5 4 3 7 7 O 1.21927 * 120.00015 * 171.56559 * 5 4 3 8 8 C 1.53003 * 117.49804 * 221.82692 * 3 2 1 9 9 C 1.52997 * 117.50109 * 290.45284 * 3 2 1 10 10 S 1.65595 * 120.00391 * 180.02562 * 2 1 3 11 11 O 1.42095 * 106.40391 * 186.59560 * 10 2 1 12 12 O 1.42105 * 106.40270 * 319.51561 * 10 2 1 13 13 C 1.76207 * 107.21931 * 73.05255 * 10 2 1 14 14 C 1.38233 * 119.99982 * 275.70879 * 13 10 2 15 15 C 1.38236 * 119.99853 * 179.97438 * 14 13 10 16 16 C 1.38232 * 119.99947 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.99985 * 179.97438 * 16 15 14 18 17 F 8.58398 * 90.59235 * 237.77035 * 2 1 3 19 18 F 1.61000 * 90.00236 * 134.99836 * 17 16 15 20 19 F 1.61000 * 90.00109 * 314.99924 * 17 16 15 21 20 F 1.60997 * 90.00098 * 224.99989 * 17 16 15 22 21 F 1.61005 * 89.99826 * 44.99789 * 17 16 15 23 22 C 1.38236 * 120.00197 * 359.95575 * 16 15 14 24 23 C 1.38233 * 119.99666 * 359.85633 * 23 16 15 25 24 H 1.09004 * 109.47120 * 90.00211 * 1 2 3 26 25 H 1.08998 * 109.47054 * 209.99379 * 1 2 3 27 26 H 1.08998 * 109.47423 * 330.00168 * 1 2 3 28 27 H 1.09002 * 109.46805 * 174.25811 * 4 3 2 29 28 H 1.09006 * 109.46602 * 294.25093 * 4 3 2 30 29 H 1.08998 * 117.50247 * 214.98266 * 8 3 2 31 30 H 1.09006 * 117.49996 * 0.02562 * 8 3 2 32 31 H 1.08997 * 117.50161 * 359.97438 * 9 3 2 33 32 H 1.09003 * 117.49736 * 145.02648 * 9 3 2 34 33 H 1.08004 * 120.00259 * 359.97438 * 14 13 10 35 34 H 1.08002 * 119.99554 * 179.97438 * 15 14 13 36 35 H 1.08002 * 120.00058 * 180.02562 * 23 16 15 37 36 H 1.08001 * 119.99739 * 180.02562 * 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 7 1.4650 0.0000 0.0000 3 6 2.1974 1.2688 0.0000 4 6 2.2407 2.0057 1.3402 5 6 2.7758 1.0824 2.4042 6 8 2.9481 -0.0988 2.1559 7 8 3.0364 1.5166 3.5133 8 6 3.4264 1.3750 -0.9051 9 6 2.1399 2.1177 -1.2715 10 16 2.2931 -1.4340 -0.0006 11 8 3.6664 -1.1045 0.1561 12 8 1.5959 -2.3004 0.8840 13 6 2.1291 -2.1304 -1.6110 14 6 1.0122 -2.8801 -1.9293 15 6 0.8833 -3.4259 -3.1928 16 6 1.8710 -3.2216 -4.1380 17 9 1.5538 -4.5777 -7.2610 18 9 2.1702 -2.5407 -6.4435 19 9 1.2349 -5.3330 -5.1408 20 9 3.2358 -4.4248 -5.7373 21 9 0.1692 -3.4488 -5.8469 22 6 2.9872 -2.4706 -3.8201 23 6 3.1142 -1.9216 -2.5579 24 1 -0.3633 0.0000 -1.0277 25 1 -0.3633 -0.8900 0.5137 26 1 -0.3634 0.8900 0.5138 27 1 2.8902 2.8769 1.2549 28 1 1.2349 2.3274 1.6105 29 1 4.2661 1.9699 -0.5459 30 1 3.6899 0.5010 -1.5009 31 1 1.5575 1.7321 -2.1083 32 1 2.1333 3.2013 -1.1533 33 1 0.2402 -3.0394 -1.1909 34 1 0.0108 -4.0120 -3.4413 35 1 3.7587 -2.3106 -4.5588 36 1 3.9861 -1.3345 -2.3096 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 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 REAL300008287703.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 20:35:28 Heat of formation + Delta-G solvation = 253.435693 kcal Electronic energy + Delta-G solvation = -34507.429168 eV Core-core repulsion = 28709.984022 eV Total energy + Delta-G solvation = -5797.445146 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 362.067 amu Computer time = 17.04 seconds Orbital eigenvalues (eV) -43.96273 -43.57682 -42.76804 -42.65386 -42.14871 -40.36304 -38.67381 -36.77302 -36.44864 -35.19885 -33.31789 -32.39868 -32.30814 -31.91763 -28.18007 -25.94328 -24.01136 -23.62089 -22.25734 -20.76978 -19.19275 -18.36510 -17.37716 -16.67003 -16.59834 -16.06132 -15.77646 -15.40989 -14.79958 -14.64539 -14.58254 -14.43590 -14.23693 -14.08474 -13.96695 -13.78512 -13.64891 -13.44217 -13.20454 -13.11818 -13.01575 -12.81264 -12.68440 -12.57760 -12.53757 -12.43225 -12.26685 -12.11003 -12.07823 -11.62593 -11.58081 -11.45474 -11.37418 -11.11650 -10.93627 -10.89414 -10.71371 -10.44527 -10.35334 -10.31243 -10.02093 -9.54826 -8.75981 -7.72025 -7.56187 -7.09746 -4.48056 -3.58958 -2.62034 -0.50505 0.00582 0.55003 2.16320 3.24068 3.27604 3.46896 3.74342 3.99729 4.08121 4.37616 4.44650 4.59113 4.73472 4.80715 4.83019 4.89028 5.02328 5.12897 5.31648 5.34007 5.39649 5.50937 5.55783 5.78820 5.86610 6.05593 6.18193 6.19569 6.35062 6.45339 6.78826 6.82567 7.08873 10.53107 10.86796 Molecular weight = 362.07amu Principal moments of inertia in cm(-1) A = 0.020995 B = 0.003320 C = 0.003220 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1333.344921 B = 8432.591240 C = 8694.810717 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.085 3.915 2 N -0.944 5.944 3 C 0.149 3.851 4 C -0.160 4.160 5 C 0.502 3.498 6 O -0.687 6.687 7 O -0.698 6.698 8 C -0.158 4.158 9 C -0.195 4.195 10 S 2.716 3.284 11 O -0.896 6.896 12 O -0.936 6.936 13 C -0.678 4.678 14 C 0.024 3.976 15 C -0.128 4.128 16 C 0.366 3.634 17 F -0.108 7.108 18 F -0.196 7.196 19 F -0.058 7.058 20 F -0.281 7.281 21 F -0.108 7.108 22 C -0.119 4.119 23 C 0.024 3.976 24 H 0.047 0.953 25 H 0.076 0.924 26 H 0.079 0.921 27 H 0.073 0.927 28 H 0.067 0.933 29 H 0.108 0.892 30 H 0.089 0.911 31 H 0.092 0.908 32 H 0.100 0.900 33 H 0.190 0.810 34 H 0.184 0.816 35 H 0.188 0.812 36 H 0.190 0.810 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.891 -2.874 -13.808 15.697 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 -0.061 4.061 2 N -0.781 5.781 3 C 0.061 3.939 4 C -0.201 4.201 5 C 0.338 3.662 6 O -0.604 6.604 7 O -0.614 6.614 8 C -0.196 4.196 9 C -0.235 4.235 10 S 2.794 3.206 11 O -0.886 6.886 12 O -0.926 6.926 13 C -0.752 4.752 14 C 0.005 3.995 15 C -0.146 4.146 16 C 0.357 3.643 17 F -0.108 7.108 18 F -0.194 7.194 19 F -0.057 7.057 20 F -0.277 7.277 21 F -0.106 7.106 22 C -0.138 4.138 23 C 0.006 3.994 24 H 0.066 0.934 25 H 0.095 0.905 26 H 0.098 0.902 27 H 0.092 0.908 28 H 0.086 0.914 29 H 0.127 0.873 30 H 0.108 0.892 31 H 0.110 0.890 32 H 0.119 0.881 33 H 0.206 0.794 34 H 0.201 0.799 35 H 0.205 0.795 36 H 0.207 0.793 Dipole moment (debyes) X Y Z Total from point charges -6.315 -3.563 -12.926 14.821 hybrid contribution -0.537 -0.301 -2.292 2.373 sum -6.852 -3.864 -15.218 17.131 Atomic orbital electron populations 1.21514 0.79241 1.04687 1.00623 1.56529 1.13811 1.19250 1.88489 1.20102 0.96804 0.85299 0.91745 1.22533 1.02028 1.00643 0.94899 1.17986 0.77350 0.85797 0.85089 1.90267 1.64298 1.21190 1.84648 1.90653 1.62468 1.81317 1.26951 1.23257 0.92396 1.02279 1.01688 1.23502 1.01533 0.99263 0.99178 1.02414 0.74453 0.72442 0.71283 1.93561 1.30749 1.81992 1.82256 1.93520 1.75345 1.65911 1.57855 1.33303 1.01089 1.11226 1.29606 1.21304 0.96671 0.90342 0.91153 1.21982 1.00700 1.03550 0.88379 1.27464 0.96612 0.91836 0.48360 1.99974 1.78279 1.80456 1.52094 1.99917 1.99638 1.24820 1.94986 1.99928 1.94254 1.31949 1.79531 1.99939 1.97313 1.46317 1.84129 1.99941 1.81432 1.50597 1.78658 1.22172 0.97538 0.96085 0.97959 1.21430 0.98356 0.93285 0.86321 0.93417 0.90511 0.90182 0.90827 0.91424 0.87333 0.89220 0.88967 0.88121 0.79354 0.79883 0.79508 0.79288 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 354. 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 0.08 1.04 10.73 59.85 0.64 1.68 16 2 N -0.94 -15.54 2.73 -107.75 -0.29 -15.84 16 3 C 0.15 2.61 1.29 -131.82 -0.17 2.44 16 4 C -0.16 -3.51 5.88 -27.89 -0.16 -3.67 16 5 C 0.50 15.11 7.99 36.00 0.29 15.40 16 6 O -0.69 -21.43 11.86 -28.80 -0.34 -21.77 16 7 O -0.70 -24.06 18.00 -20.23 -0.36 -24.42 16 8 C -0.16 -2.39 8.59 -26.73 -0.23 -2.62 16 9 C -0.20 -2.45 10.16 -26.73 -0.27 -2.72 16 10 S 2.72 47.49 3.48 -107.50 -0.37 47.12 16 11 O -0.90 -18.80 12.16 -66.83 -0.81 -19.61 16 12 O -0.94 -18.87 16.35 -60.92 -1.00 -19.87 16 13 C -0.68 -7.47 5.97 -39.59 -0.24 -7.70 16 14 C 0.02 0.19 9.52 -39.58 -0.38 -0.18 16 15 C -0.13 -0.99 8.62 -39.58 -0.34 -1.33 16 16 C 0.37 3.82 4.82 -39.58 -0.19 3.63 16 17 F -0.11 -1.92 16.66 2.25 0.04 -1.88 16 18 F -0.20 -3.13 15.32 2.25 0.03 -3.09 16 19 F -0.06 -0.80 15.30 2.25 0.03 -0.76 16 20 F -0.28 -4.76 15.31 2.25 0.03 -4.73 16 21 F -0.11 -1.47 15.32 2.25 0.03 -1.43 16 22 C -0.12 -1.10 8.62 -39.58 -0.34 -1.44 16 23 C 0.02 0.23 9.17 -39.59 -0.36 -0.13 16 24 H 0.05 0.39 8.14 -51.93 -0.42 -0.03 16 25 H 0.08 0.90 7.30 -51.93 -0.38 0.52 16 26 H 0.08 0.98 8.07 -51.93 -0.42 0.56 16 27 H 0.07 1.50 8.09 -51.93 -0.42 1.08 16 28 H 0.07 1.37 8.14 -51.93 -0.42 0.95 16 29 H 0.11 1.66 8.14 -51.93 -0.42 1.24 16 30 H 0.09 1.16 5.33 -51.93 -0.28 0.88 16 31 H 0.09 0.95 8.14 -51.93 -0.42 0.53 16 32 H 0.10 1.15 8.14 -51.93 -0.42 0.72 16 33 H 0.19 1.07 7.75 -52.48 -0.41 0.67 16 34 H 0.18 0.95 7.40 -52.49 -0.39 0.56 16 35 H 0.19 1.54 7.40 -52.49 -0.39 1.15 16 36 H 0.19 1.51 6.27 -52.49 -0.33 1.18 16 LS Contribution 332.17 15.07 5.01 5.01 Total: -1.00 -43.05 332.17 -4.88 -47.93 By element: Atomic # 1 Polarization: 15.13 SS G_CDS: -5.12 Total: 10.01 kcal Atomic # 6 Polarization: 5.10 SS G_CDS: -1.76 Total: 3.35 kcal Atomic # 7 Polarization: -15.54 SS G_CDS: -0.29 Total: -15.84 kcal Atomic # 8 Polarization: -83.16 SS G_CDS: -2.52 Total: -85.68 kcal Atomic # 9 Polarization: -12.07 SS G_CDS: 0.18 Total: -11.90 kcal Atomic # 16 Polarization: 47.49 SS G_CDS: -0.37 Total: 47.12 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -43.05 -4.88 -47.93 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. REAL300008287703.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 301.368 kcal (2) G-P(sol) polarization free energy of solvation -43.052 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 258.315 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.879 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.932 kcal (6) G-S(sol) free energy of system = (1) + (5) 253.436 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.04 seconds