Wall clock time and date at job start Wed Jan 15 2020 11:08:52 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 N 1.46502 * 109.47278 * 2 1 4 4 C 1.34776 * 119.99707 * 275.00198 * 3 2 1 5 5 O 1.21589 * 120.00585 * 359.97438 * 4 3 2 6 6 C 1.47514 * 119.99560 * 179.97438 * 4 3 2 7 7 N 1.31168 * 122.58190 * 0.29310 * 6 4 3 8 8 S 1.56192 * 108.94060 * 179.97438 * 7 6 4 9 9 N 1.69347 * 97.39588 * 359.97438 * 8 7 6 10 10 C 1.30920 * 106.29759 * 359.75391 * 9 8 7 11 11 O 1.35790 * 123.73668 * 179.97438 * 10 9 8 12 12 C 1.52997 * 109.47125 * 120.00359 * 2 1 3 13 13 C 1.53944 * 113.74723 * 78.31758 * 12 2 1 14 14 N 1.47580 * 86.11872 * 137.95340 * 13 12 2 15 15 C 1.34773 * 134.49376 * 155.36449 * 14 13 12 16 16 O 1.21281 * 119.99737 * 359.97438 * 15 14 13 17 17 C 1.50696 * 120.00199 * 180.02562 * 15 14 13 18 Xx 1.80999 * 109.47394 * 180.02562 * 17 15 14 19 18 F 8.86823 * 125.30709 * 138.34016 * 2 1 3 20 19 F 1.60995 * 90.00501 * 134.99429 * 18 17 15 21 20 F 1.61003 * 89.99684 * 314.99564 * 18 17 15 22 21 F 1.60998 * 90.00110 * 224.99661 * 18 17 15 23 22 F 1.61002 * 90.00075 * 44.99388 * 18 17 15 24 23 C 1.47584 * 91.01514 * 335.36302 * 14 13 12 25 24 H 1.08997 * 109.46892 * 299.96236 * 1 2 3 26 25 H 1.09004 * 109.46950 * 59.96094 * 1 2 3 27 26 H 1.08992 * 109.46915 * 179.97438 * 1 2 3 28 27 H 1.09007 * 109.47339 * 239.99846 * 2 1 3 29 28 H 0.96998 * 120.00108 * 95.00151 * 3 2 1 30 29 H 1.09007 * 112.94231 * 306.58010 * 12 2 1 31 30 H 1.08993 * 113.76770 * 252.25488 * 13 12 2 32 31 H 1.09008 * 113.76381 * 23.65360 * 13 12 2 33 32 H 1.09007 * 109.46756 * 299.99106 * 17 15 14 34 33 H 1.09000 * 109.47620 * 59.98930 * 17 15 14 35 34 H 1.09008 * 113.76955 * 270.33819 * 24 14 13 36 35 H 1.08998 * 113.76869 * 138.94244 * 24 14 13 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 7 2.0184 1.3812 0.0000 4 6 2.1471 2.0504 -1.1628 5 8 1.8583 1.5078 -2.2118 6 6 2.6383 3.4414 -1.1627 7 7 2.9694 4.0735 -0.0621 8 16 3.4435 5.5158 -0.4289 9 7 3.2371 5.3934 -2.1053 10 6 2.7929 4.1832 -2.3334 11 8 2.5051 3.7064 -3.5718 12 6 2.0400 -0.7213 1.2492 13 6 1.9776 -2.2561 1.1477 14 7 3.3098 -2.2521 1.7827 15 6 4.0082 -3.1394 2.5183 16 8 3.5279 -4.2220 2.7793 17 6 5.3855 -2.7861 3.0174 18 9 6.6555 -5.4068 4.8105 19 9 7.4669 -4.0116 3.2038 20 9 4.6490 -4.3352 4.7279 21 9 6.5572 -3.1520 5.1059 22 9 5.5586 -5.1947 2.8258 23 6 3.5701 -0.8860 1.2886 24 1 -0.3633 0.5132 0.8903 25 1 -0.3633 0.5145 -0.8897 26 1 -0.3633 -1.0276 -0.0005 27 1 1.8934 -0.5139 -0.8900 28 1 2.2491 1.8141 0.8368 29 1 1.6176 -0.3233 2.1719 30 1 1.1988 -2.7058 1.7635 31 1 1.9803 -2.6291 0.1234 32 1 6.0370 -2.5771 2.1688 33 1 5.3258 -1.9043 3.6554 34 1 4.0406 -0.8564 0.3057 35 1 4.0627 -0.2418 2.0169 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 REAL300030986181.mol2 36 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 11:08:52 Heat of formation + Delta-G solvation = 313.360202 kcal Electronic energy + Delta-G solvation = -32649.568413 eV Core-core repulsion = 26821.588629 eV Total energy + Delta-G solvation = -5827.979784 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 24.98 seconds Orbital eigenvalues (eV) -43.62903 -43.52206 -42.83459 -42.59339 -42.32530 -41.38713 -39.68879 -38.81085 -37.55160 -35.10016 -32.78173 -32.03420 -30.62844 -29.84558 -28.57725 -26.81577 -25.59795 -23.79521 -21.26797 -20.48115 -19.90207 -19.01070 -18.22273 -17.69052 -17.34475 -16.81794 -16.55362 -16.14537 -15.13294 -14.89997 -14.42163 -14.39420 -14.17212 -14.04276 -13.89947 -13.82456 -13.67950 -13.43789 -13.36484 -13.28341 -13.08274 -13.03390 -12.83878 -12.75960 -12.53227 -12.39982 -12.34567 -12.09712 -12.06443 -11.93963 -11.60602 -11.45952 -11.35786 -11.15244 -11.00824 -10.70420 -10.49508 -10.44914 -10.03564 -9.69380 -9.45724 -9.07315 -8.88095 -8.53276 -7.52085 -6.45539 -4.05501 -3.82345 -2.41177 1.34048 1.44919 1.48760 2.59681 2.75315 3.16550 3.28550 3.34609 3.38959 3.45523 3.79407 4.15998 4.19209 4.50390 4.52598 4.64687 4.67492 4.83974 4.92410 5.10692 5.20020 5.43830 5.54063 5.65778 5.92003 6.03789 6.15366 6.50040 6.60686 6.70277 6.84333 7.79676 8.42215 8.78176 9.35387 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.015247 B = 0.002266 C = 0.002102 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1836.045728 B =12356.132287 C =13319.802479 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.165 4.165 2 C 0.155 3.845 3 N -0.729 5.729 4 C 0.608 3.392 5 O -0.500 6.500 6 C -0.055 4.055 7 N -0.500 5.500 8 S 0.394 5.606 9 N -0.598 5.598 10 C 0.383 3.617 11 O -0.658 6.658 12 C -0.126 4.126 13 C 0.133 3.867 14 N -0.635 5.635 15 C 0.490 3.510 16 O -0.459 6.459 17 C 0.363 3.637 18 F -0.002 7.002 19 F -0.282 7.282 20 F -0.204 7.204 21 F -0.200 7.200 22 F -0.076 7.076 23 C 0.089 3.911 24 H 0.058 0.942 25 H 0.069 0.931 26 H 0.064 0.936 27 H 0.095 0.905 28 H 0.403 0.597 29 H 0.118 0.882 30 H 0.098 0.902 31 H 0.104 0.896 32 H 0.184 0.816 33 H 0.175 0.825 34 H 0.110 0.890 35 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.657 -10.497 14.361 17.801 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 0.049 3.951 3 N -0.385 5.385 4 C 0.390 3.610 5 O -0.371 6.371 6 C -0.247 4.247 7 N -0.347 5.347 8 S 0.434 5.566 9 N -0.474 5.474 10 C 0.165 3.835 11 O -0.565 6.565 12 C -0.146 4.146 13 C 0.013 3.987 14 N -0.372 5.372 15 C 0.274 3.726 16 O -0.331 6.331 17 C 0.315 3.685 18 F -0.002 7.002 19 F -0.279 7.279 20 F -0.201 7.201 21 F -0.198 7.198 22 F -0.075 7.075 23 C -0.033 4.033 24 H 0.078 0.922 25 H 0.088 0.912 26 H 0.083 0.917 27 H 0.113 0.887 28 H 0.238 0.762 29 H 0.136 0.864 30 H 0.116 0.884 31 H 0.122 0.878 32 H 0.201 0.799 33 H 0.192 0.808 34 H 0.128 0.872 35 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges 0.778 -10.331 14.342 17.693 hybrid contribution 0.001 -1.506 0.171 1.515 sum 0.779 -11.837 14.514 18.745 Atomic orbital electron populations 1.22198 0.94695 1.02179 1.03304 1.20785 0.94695 0.83098 0.96520 1.45883 1.69567 1.13343 1.09671 1.17027 0.77167 0.83650 0.83122 1.90823 1.47935 1.67311 1.31075 1.22860 1.12990 0.98438 0.90455 1.72065 1.16235 1.12694 1.33672 1.81535 1.57593 1.11109 1.06376 1.77566 1.42276 1.23237 1.04271 1.20877 0.84839 0.85051 0.92693 1.93952 1.67659 1.77100 1.17820 1.23489 0.94792 0.95178 1.01138 1.23461 0.81965 0.94349 0.98967 1.49968 1.19708 1.16716 1.50856 1.19844 0.86044 0.85617 0.81056 1.91037 1.67111 1.20297 1.54697 1.30999 0.90895 0.59760 0.86830 1.99968 1.98631 1.02056 1.99522 1.99928 1.47260 1.81229 1.99483 1.99915 1.86863 1.91006 1.42304 1.99916 1.98170 1.24069 1.97655 1.99948 1.24940 1.97655 1.84981 1.23828 0.98592 0.79405 1.01454 0.92246 0.91182 0.91725 0.88708 0.76179 0.86416 0.88412 0.87806 0.79903 0.80788 0.87191 0.88483 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 524. 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 -1.48 9.44 37.16 0.35 -1.13 16 2 C 0.15 1.38 2.29 -67.93 -0.16 1.22 16 3 N -0.73 -9.35 4.94 -54.85 -0.27 -9.62 16 4 C 0.61 12.35 7.77 -12.48 -0.10 12.26 16 5 O -0.50 -12.16 15.38 -13.00 -0.20 -12.36 16 6 C -0.06 -1.30 6.69 -83.92 -0.56 -1.86 16 7 N -0.50 -9.98 10.83 24.02 0.26 -9.72 16 8 S 0.39 7.95 24.20 -107.50 -2.60 5.35 16 9 N -0.60 -16.15 12.18 28.50 0.35 -15.80 16 10 C 0.38 11.16 8.19 -17.49 -0.14 11.01 16 11 O -0.66 -22.67 17.64 -37.37 -0.66 -23.33 16 12 C -0.13 -0.57 3.36 -89.70 -0.30 -0.87 16 13 C 0.13 0.59 8.30 -2.98 -0.02 0.57 16 14 N -0.63 -2.91 3.61 -178.35 -0.64 -3.56 16 15 C 0.49 3.34 7.38 -10.99 -0.08 3.25 16 16 O -0.46 -5.45 13.19 5.56 0.07 -5.37 16 17 C 0.36 1.63 5.22 36.00 0.19 1.82 16 18 F 0.00 -0.03 16.66 2.25 0.04 0.01 16 19 F -0.28 -3.75 15.88 2.25 0.04 -3.71 16 20 F -0.20 -2.95 13.71 2.25 0.03 -2.91 16 21 F -0.20 -2.54 15.87 2.25 0.04 -2.51 16 22 F -0.08 -1.04 13.71 2.25 0.03 -1.01 16 23 C 0.09 0.29 8.05 -2.97 -0.02 0.26 16 24 H 0.06 0.48 8.14 -51.93 -0.42 0.06 16 25 H 0.07 0.88 8.14 -51.93 -0.42 0.46 16 26 H 0.06 0.42 8.09 -51.93 -0.42 0.00 16 27 H 0.09 0.97 7.48 -51.93 -0.39 0.59 16 28 H 0.40 4.43 8.09 -40.82 -0.33 4.09 16 29 H 0.12 0.40 8.14 -51.93 -0.42 -0.02 16 30 H 0.10 0.42 8.14 -51.93 -0.42 0.00 16 31 H 0.10 0.42 8.03 -51.92 -0.42 0.01 16 32 H 0.18 0.05 7.65 -51.93 -0.40 -0.35 16 33 H 0.17 0.00 7.65 -51.93 -0.40 -0.40 16 34 H 0.11 0.40 8.10 -51.92 -0.42 -0.02 16 35 H 0.10 0.07 8.14 -51.93 -0.42 -0.35 16 LS Contribution 340.27 15.07 5.13 5.13 Total: -1.00 -44.68 340.27 -4.13 -48.81 By element: Atomic # 1 Polarization: 8.95 SS G_CDS: -4.88 Total: 4.06 kcal Atomic # 6 Polarization: 27.39 SS G_CDS: -0.85 Total: 26.54 kcal Atomic # 7 Polarization: -38.39 SS G_CDS: -0.31 Total: -38.70 kcal Atomic # 8 Polarization: -40.27 SS G_CDS: -0.79 Total: -41.06 kcal Atomic # 9 Polarization: -10.31 SS G_CDS: 0.17 Total: -10.14 kcal Atomic # 16 Polarization: 7.95 SS G_CDS: -2.60 Total: 5.35 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -44.68 -4.13 -48.81 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. REAL300030986181.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 362.172 kcal (2) G-P(sol) polarization free energy of solvation -44.681 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 317.491 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.131 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.812 kcal (6) G-S(sol) free energy of system = (1) + (5) 313.360 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.98 seconds