Wall clock time and date at job start Wed Jan 15 2020 11:24:23 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 1.46508 * 1 3 3 C 1.34774 * 119.99602 * 2 1 4 4 O 1.21602 * 119.99703 * 185.18100 * 3 2 1 5 5 C 1.47512 * 120.00176 * 5.17485 * 3 2 1 6 6 N 1.31174 * 122.58014 * 355.16895 * 5 3 2 7 7 S 1.56198 * 108.93549 * 179.97438 * 6 5 3 8 8 N 1.69342 * 97.40033 * 0.02562 * 7 6 5 9 9 C 1.30931 * 106.29754 * 359.74917 * 8 7 6 10 10 O 1.35786 * 123.73669 * 179.97438 * 9 8 7 11 11 C 1.46501 * 120.00161 * 179.97438 * 2 1 3 12 12 C 1.53784 * 113.61125 * 20.64792 * 11 2 1 13 13 C 1.53778 * 87.08072 * 89.11443 * 12 11 2 14 14 N 1.46498 * 113.61367 * 270.88003 * 13 12 11 15 15 C 1.34775 * 120.00174 * 209.17968 * 14 13 12 16 16 O 1.21286 * 120.00059 * 0.02562 * 15 14 13 17 17 C 1.50698 * 120.00239 * 180.02562 * 15 14 13 18 Xx 1.81000 * 109.47276 * 179.97438 * 17 15 14 19 18 F 8.18139 * 81.26972 * 264.59817 * 2 1 3 20 19 F 1.60998 * 89.99843 * 45.00247 * 18 17 15 21 20 F 1.61001 * 90.00369 * 224.99981 * 18 17 15 22 21 F 1.61006 * 90.00149 * 135.00050 * 18 17 15 23 22 F 1.60998 * 90.00063 * 314.99948 * 18 17 15 24 23 C 1.53780 * 87.08392 * 25.43021 * 13 12 11 25 24 H 1.08993 * 109.46831 * 56.17557 * 1 2 3 26 25 H 1.09004 * 109.46386 * 176.17073 * 1 2 3 27 26 H 1.08997 * 109.47269 * 296.17025 * 1 2 3 28 27 H 1.08995 * 112.84812 * 249.34242 * 11 2 1 29 28 H 1.08997 * 113.61077 * 203.66262 * 12 11 2 30 29 H 1.08998 * 113.61948 * 334.56490 * 12 11 2 31 30 H 1.08997 * 113.61492 * 140.06148 * 13 12 11 32 31 H 0.97005 * 120.00416 * 29.18666 * 14 13 12 33 32 H 1.08998 * 109.47643 * 300.00161 * 17 15 14 34 33 H 1.09005 * 109.46871 * 60.00409 * 17 15 14 35 34 H 1.08996 * 113.61812 * 220.02334 * 24 13 12 36 35 H 1.08997 * 113.61569 * 89.11702 * 24 13 12 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 1.4651 0.0000 0.0000 3 6 2.1389 1.1672 0.0000 4 8 3.3512 1.1694 -0.0951 5 6 1.4058 2.4421 0.1152 6 7 0.0956 2.5049 0.1274 7 16 -0.3390 3.9992 0.2609 8 7 1.2133 4.6741 0.3117 9 6 2.0523 3.6728 0.2247 10 8 3.4024 3.8175 0.2313 11 6 2.1976 -1.2687 0.0006 12 6 1.3637 -2.4617 -0.4958 13 6 1.8565 -2.1164 -1.9109 14 7 0.9987 -1.1592 -2.6138 15 6 0.9148 -1.1905 -3.9586 16 8 1.5492 -2.0113 -4.5869 17 6 0.0328 -0.2055 -4.6817 18 9 0.2233 -0.7613 -8.0507 19 9 -0.0082 -2.0838 -6.2109 20 9 0.2769 1.0832 -6.7185 21 9 -1.4668 -0.3741 -6.5767 22 9 1.7355 -0.6265 -6.3526 23 6 3.0812 -1.4704 -1.2418 24 1 -0.3633 0.5720 -0.8537 25 1 -0.3632 -1.0255 -0.0686 26 1 -0.3633 0.4532 0.9223 27 1 2.7161 -1.4576 0.9405 28 1 1.7206 -3.4252 -0.1321 29 1 0.2900 -2.3293 -0.3630 30 1 2.0980 -2.9912 -2.5147 31 1 0.4910 -0.5028 -2.1114 32 1 -0.9982 -0.3297 -4.3507 33 1 0.3652 0.8092 -4.4621 34 1 3.3939 -0.5377 -1.7112 35 1 3.9076 -2.1629 -1.0822 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 REAL300031224088.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 11:24:23 Heat of formation + Delta-G solvation = 331.182510 kcal Electronic energy + Delta-G solvation = -34502.543439 eV Core-core repulsion = 28675.336489 eV Total energy + Delta-G solvation = -5827.206951 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 27.97 seconds Orbital eigenvalues (eV) -43.44676 -43.33580 -42.70349 -42.47710 -42.10239 -41.36951 -39.88031 -38.70587 -37.11784 -34.70428 -34.00135 -32.42676 -30.23552 -29.96299 -27.54924 -26.12262 -25.54507 -23.99752 -21.78549 -20.97668 -19.22689 -18.54891 -18.30293 -17.76485 -16.83737 -16.67781 -16.25157 -16.02738 -15.71475 -14.90053 -14.75864 -14.31282 -14.19353 -13.88892 -13.73801 -13.68589 -13.56897 -13.26036 -13.14348 -13.03339 -12.86827 -12.81622 -12.74611 -12.59556 -12.50255 -12.23257 -12.04240 -11.96888 -11.91304 -11.86041 -11.42552 -11.18722 -10.99986 -10.86445 -10.83983 -10.63805 -10.48921 -10.39186 -9.87303 -9.76406 -9.33975 -9.09394 -8.59255 -8.50220 -7.56584 -6.50189 -3.88503 -3.64884 -2.24218 1.36819 1.49409 1.86569 2.50578 3.04388 3.29668 3.34468 3.41636 3.49557 3.58451 4.00647 4.12004 4.45539 4.55265 4.71023 4.85240 5.14657 5.30339 5.35335 5.39765 5.49400 5.54800 5.72556 5.86954 5.89485 5.99696 6.04540 6.50062 6.51003 6.76954 7.14179 7.50524 8.35640 8.68618 9.31346 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.010676 B = 0.003857 C = 0.003272 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2622.061476 B = 7257.598943 C = 8556.607388 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.083 3.917 2 N -0.613 5.613 3 C 0.604 3.396 4 O -0.489 6.489 5 C -0.056 4.056 6 N -0.496 5.496 7 S 0.388 5.612 8 N -0.594 5.594 9 C 0.384 3.616 10 O -0.656 6.656 11 C 0.126 3.874 12 C -0.152 4.152 13 C 0.121 3.879 14 N -0.689 5.689 15 C 0.471 3.529 16 O -0.456 6.456 17 C 0.354 3.646 18 F -0.007 7.007 19 F -0.081 7.081 20 F -0.186 7.186 21 F -0.292 7.292 22 F -0.192 7.192 23 C -0.156 4.156 24 H 0.063 0.937 25 H 0.071 0.929 26 H 0.075 0.925 27 H 0.088 0.912 28 H 0.116 0.884 29 H 0.090 0.910 30 H 0.117 0.883 31 H 0.409 0.591 32 H 0.184 0.816 33 H 0.177 0.823 34 H 0.092 0.908 35 H 0.106 0.894 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.913 -14.901 -1.228 18.511 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 -0.060 4.060 2 N -0.352 5.352 3 C 0.388 3.612 4 O -0.359 6.359 5 C -0.248 4.248 6 N -0.344 5.344 7 S 0.428 5.572 8 N -0.470 5.470 9 C 0.166 3.834 10 O -0.563 6.563 11 C 0.022 3.978 12 C -0.190 4.190 13 C 0.018 3.982 14 N -0.345 5.345 15 C 0.252 3.748 16 O -0.328 6.328 17 C 0.306 3.694 18 F -0.007 7.007 19 F -0.081 7.081 20 F -0.185 7.185 21 F -0.289 7.289 22 F -0.188 7.188 23 C -0.195 4.195 24 H 0.081 0.919 25 H 0.089 0.911 26 H 0.094 0.906 27 H 0.106 0.894 28 H 0.134 0.866 29 H 0.109 0.891 30 H 0.134 0.866 31 H 0.248 0.752 32 H 0.202 0.798 33 H 0.194 0.806 34 H 0.110 0.890 35 H 0.125 0.875 Dipole moment (debyes) X Y Z Total from point charges -10.892 -14.531 -1.629 18.233 hybrid contribution 0.947 -0.401 -0.416 1.110 sum -9.944 -14.933 -2.045 18.057 Atomic orbital electron populations 1.22001 0.79480 1.00663 1.03885 1.47598 1.06683 1.04515 1.76430 1.17102 0.86292 0.81093 0.76729 1.90837 1.12788 1.85768 1.46555 1.22851 0.88123 0.98222 1.15576 1.72511 1.17245 1.26504 1.18136 1.81628 1.21360 0.91535 1.62706 1.77602 0.97734 1.26045 1.45650 1.20861 0.93581 0.84423 0.84538 1.93964 1.02364 1.90742 1.69279 1.21901 0.93614 0.83110 0.99175 1.23829 1.01742 0.99261 0.94152 1.22183 0.91291 0.92000 0.92749 1.45683 1.48163 1.37409 1.03294 1.20260 0.84388 0.86466 0.83659 1.91013 1.41231 1.36357 1.64200 1.31043 1.05012 1.01728 0.31616 1.99967 1.99459 1.53635 1.47643 1.99948 1.14099 1.98495 1.95509 1.99918 1.99902 1.60219 1.58465 1.99927 1.64063 1.68617 1.96305 1.99917 1.48597 1.73956 1.96328 1.23776 0.96581 1.03073 0.96115 0.91917 0.91066 0.90621 0.89430 0.86587 0.89136 0.86553 0.75151 0.79836 0.80561 0.88952 0.87544 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 589. 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 0.82 7.06 59.85 0.42 1.24 16 2 N -0.61 -8.33 2.41 -174.23 -0.42 -8.75 16 3 C 0.60 12.38 7.41 -12.48 -0.09 12.29 16 4 O -0.49 -12.08 14.35 -12.90 -0.19 -12.27 16 5 C -0.06 -1.28 6.57 -83.92 -0.55 -1.83 16 6 N -0.50 -9.19 7.48 24.03 0.18 -9.01 16 7 S 0.39 7.45 24.20 -107.50 -2.60 4.85 16 8 N -0.59 -15.78 12.18 28.50 0.35 -15.43 16 9 C 0.38 11.02 8.18 -17.48 -0.14 10.88 16 10 O -0.66 -22.64 17.65 -37.24 -0.66 -23.29 16 11 C 0.13 1.35 4.20 -67.12 -0.28 1.06 16 12 C -0.15 -0.94 7.21 -25.92 -0.19 -1.12 16 13 C 0.12 1.00 4.38 -67.12 -0.29 0.71 16 14 N -0.69 -5.52 5.16 -53.02 -0.27 -5.80 16 15 C 0.47 4.42 7.15 -10.99 -0.08 4.34 16 16 O -0.46 -6.18 12.02 5.55 0.07 -6.11 16 17 C 0.35 2.60 5.47 36.00 0.20 2.79 16 18 F -0.01 -0.12 16.66 2.25 0.04 -0.09 16 19 F -0.08 -1.21 13.71 2.25 0.03 -1.18 16 20 F -0.19 -2.93 15.87 2.25 0.04 -2.90 16 21 F -0.29 -4.35 15.87 2.25 0.04 -4.31 16 22 F -0.19 -3.28 13.71 2.25 0.03 -3.25 16 23 C -0.16 -1.72 7.15 -25.92 -0.19 -1.91 16 24 H 0.06 0.58 6.16 -51.93 -0.32 0.26 16 25 H 0.07 0.43 5.01 -51.93 -0.26 0.17 16 26 H 0.08 0.88 7.23 -51.93 -0.38 0.51 16 27 H 0.09 0.97 8.14 -51.93 -0.42 0.55 16 28 H 0.12 0.48 8.14 -51.93 -0.42 0.05 16 29 H 0.09 0.44 5.35 -51.93 -0.28 0.16 16 30 H 0.12 0.97 7.37 -51.93 -0.38 0.58 16 31 H 0.41 2.89 4.83 -40.82 -0.20 2.69 16 32 H 0.18 0.35 7.65 -51.93 -0.40 -0.05 16 33 H 0.18 0.81 7.65 -51.93 -0.40 0.41 16 34 H 0.09 1.41 6.90 -51.93 -0.36 1.05 16 35 H 0.11 0.98 8.14 -51.93 -0.42 0.56 16 LS Contribution 318.63 15.07 4.80 4.80 Total: -1.00 -43.34 318.63 -4.00 -47.34 By element: Atomic # 1 Polarization: 11.18 SS G_CDS: -4.23 Total: 6.95 kcal Atomic # 6 Polarization: 29.65 SS G_CDS: -1.19 Total: 28.46 kcal Atomic # 7 Polarization: -38.82 SS G_CDS: -0.17 Total: -38.99 kcal Atomic # 8 Polarization: -40.90 SS G_CDS: -0.78 Total: -41.67 kcal Atomic # 9 Polarization: -11.90 SS G_CDS: 0.17 Total: -11.73 kcal Atomic # 16 Polarization: 7.45 SS G_CDS: -2.60 Total: 4.85 kcal Total LS contribution 4.80 Total: 4.80 kcal Total: -43.34 -4.00 -47.34 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. REAL300031224088.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 378.521 kcal (2) G-P(sol) polarization free energy of solvation -43.338 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 335.182 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.000 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -47.338 kcal (6) G-S(sol) free energy of system = (1) + (5) 331.183 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 27.97 seconds