Wall clock time and date at job start Thu Jan 16 2020 20:00:04 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 * 109.46998 * 2 1 4 4 N 1.46500 * 109.47249 * 240.00642 * 2 1 3 5 5 C 1.34770 * 120.00256 * 84.99846 * 4 2 1 6 6 O 1.21592 * 120.00149 * 359.97438 * 5 4 2 7 7 C 1.47511 * 120.00254 * 180.02562 * 5 4 2 8 8 N 1.31182 * 122.57712 * 0.28593 * 7 5 4 9 9 S 1.56195 * 108.93568 * 179.97438 * 8 7 5 10 10 N 1.69343 * 97.39927 * 0.02562 * 9 8 7 11 11 C 1.30927 * 106.29917 * 359.75127 * 10 9 8 12 12 O 1.35787 * 123.73818 * 180.02562 * 11 10 9 13 13 C 1.52997 * 109.47127 * 120.00132 * 2 1 3 14 14 C 1.53948 * 113.74309 * 203.32669 * 13 2 1 15 15 N 1.47578 * 86.11700 * 137.95521 * 14 13 2 16 16 C 1.34768 * 134.49301 * 155.36163 * 15 14 13 17 17 O 1.21285 * 120.00181 * 359.97438 * 16 15 14 18 18 C 1.50705 * 120.00105 * 179.97438 * 16 15 14 19 Xx 1.81000 * 109.47242 * 180.02562 * 18 16 15 20 19 F 8.86826 * 110.54113 * 95.91818 * 2 1 3 21 20 F 1.60996 * 90.00142 * 135.00023 * 19 18 16 22 21 F 1.61000 * 90.00061 * 315.00267 * 19 18 16 23 22 F 1.60995 * 90.00074 * 225.00039 * 19 18 16 24 23 F 1.61002 * 90.00129 * 44.99878 * 19 18 16 25 24 C 1.47584 * 91.01399 * 335.35846 * 15 14 13 26 25 H 1.09001 * 109.47002 * 179.97438 * 1 2 3 27 26 H 1.08993 * 109.46955 * 299.99880 * 1 2 3 28 27 H 1.09000 * 109.47050 * 59.99708 * 1 2 3 29 28 H 0.97005 * 119.99374 * 264.99912 * 4 2 1 30 29 H 1.08998 * 112.94237 * 71.59228 * 13 2 1 31 30 H 1.08997 * 113.76672 * 252.25468 * 14 13 2 32 31 H 1.08997 * 113.76595 * 23.65177 * 14 13 2 33 32 H 1.08997 * 109.46897 * 300.00091 * 18 16 15 34 33 H 1.08995 * 109.47212 * 59.99957 * 18 16 15 35 34 H 1.08995 * 113.77187 * 270.33827 * 25 15 14 36 35 H 1.09003 * 113.76541 * 138.94416 * 25 15 14 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 1.8934 1.0277 0.0000 4 7 2.0184 -0.6905 -1.1962 5 6 2.1471 -0.0181 -2.3571 6 8 1.8575 1.1616 -2.4118 7 6 2.6383 -0.7134 -3.5617 8 7 2.9590 -1.9855 -3.5616 9 16 3.4353 -2.3882 -4.9936 10 7 3.2443 -0.8713 -5.7217 11 6 2.7928 -0.0705 -4.7894 12 8 2.5135 1.2426 -4.9935 13 6 2.0401 -0.7213 1.2492 14 6 3.4667 -0.3146 1.6608 15 7 2.9584 -0.3121 3.0463 16 6 3.5238 -0.4655 4.2600 17 8 4.7181 -0.6549 4.3531 18 6 2.6719 -0.4016 5.5016 19 9 4.6418 -0.8563 8.2602 20 9 2.9732 0.5866 7.6926 21 9 4.4560 -1.8693 6.2305 22 9 2.6272 -1.6604 7.5707 23 9 4.8020 0.3777 6.3524 24 6 1.5823 -0.0741 2.5689 25 1 -0.3633 -1.0277 -0.0005 26 1 -0.3633 0.5138 0.8899 27 1 -0.3633 0.5139 -0.8900 28 1 2.2491 -1.6317 -1.1527 29 1 1.8828 -1.7992 1.2114 30 1 4.2152 -1.0833 1.4688 31 1 3.7640 0.6701 1.3001 32 1 2.1856 0.5721 5.5588 33 1 1.9144 -1.1844 5.4631 34 1 1.3262 0.9812 2.4750 35 1 0.8265 -0.6507 3.1020 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 REAL300033686469.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 20:00:04 Heat of formation + Delta-G solvation = 314.044112 kcal Electronic energy + Delta-G solvation = -32475.387347 eV Core-core repulsion = 26647.437220 eV Total energy + Delta-G solvation = -5827.950128 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 363.069 amu Computer time = 21.59 seconds Orbital eigenvalues (eV) -43.40802 -43.16258 -42.97672 -42.80629 -42.65493 -41.40838 -39.66564 -38.81548 -37.53148 -35.09411 -32.75568 -32.07207 -30.75938 -29.85121 -28.41130 -27.03935 -25.55215 -23.82558 -21.24774 -20.50976 -19.92807 -18.97034 -18.30496 -17.66745 -17.41181 -16.78961 -16.63686 -16.15443 -15.14190 -14.89818 -14.57001 -14.29668 -14.07240 -13.84632 -13.82409 -13.64991 -13.48412 -13.42382 -13.37553 -13.26552 -13.14219 -13.02393 -12.80336 -12.76906 -12.70786 -12.57746 -12.55629 -12.45405 -12.38204 -12.08850 -11.45385 -11.39951 -11.30153 -11.22658 -10.82730 -10.76758 -10.45955 -10.41506 -10.24307 -9.70059 -9.42620 -9.04239 -8.85446 -8.49857 -7.49136 -6.42310 -4.16697 -3.66224 -2.66970 1.29947 1.40238 1.48681 2.63435 2.65867 3.04006 3.16770 3.18738 3.36841 3.48499 3.77003 4.13673 4.18922 4.45666 4.49722 4.55932 4.61667 4.80420 5.03868 5.12579 5.17785 5.37067 5.50144 5.63579 5.91582 6.06518 6.11083 6.49506 6.64152 6.73382 6.85592 7.82298 8.45294 8.80866 9.38358 Molecular weight = 363.07amu Principal moments of inertia in cm(-1) A = 0.021588 B = 0.001994 C = 0.001931 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1296.680553 B =14039.349046 C =14500.037600 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 0.154 3.846 3 H 0.095 0.905 4 N -0.728 5.728 5 C 0.609 3.391 6 O -0.502 6.502 7 C -0.056 4.056 8 N -0.499 5.499 9 S 0.395 5.605 10 N -0.598 5.598 11 C 0.384 3.616 12 O -0.659 6.659 13 C -0.125 4.125 14 C 0.129 3.871 15 N -0.638 5.638 16 C 0.479 3.521 17 O -0.451 6.451 18 C 0.384 3.616 19 F -0.132 7.132 20 F -0.210 7.210 21 F -0.118 7.118 22 F -0.210 7.210 23 F -0.118 7.118 24 C 0.093 3.907 25 H 0.059 0.941 26 H 0.063 0.937 27 H 0.070 0.930 28 H 0.404 0.596 29 H 0.118 0.882 30 H 0.097 0.903 31 H 0.103 0.897 32 H 0.185 0.815 33 H 0.183 0.817 34 H 0.109 0.891 35 H 0.097 0.903 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -7.339 -5.209 19.546 21.519 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 0.048 3.952 3 H 0.113 0.887 4 N -0.384 5.384 5 C 0.391 3.609 6 O -0.373 6.373 7 C -0.248 4.248 8 N -0.346 5.346 9 S 0.434 5.566 10 N -0.474 5.474 11 C 0.166 3.834 12 O -0.566 6.566 13 C -0.145 4.145 14 C 0.009 3.991 15 N -0.378 5.378 16 C 0.262 3.738 17 O -0.320 6.320 18 C 0.337 3.663 19 F -0.132 7.132 20 F -0.208 7.208 21 F -0.116 7.116 22 F -0.208 7.208 23 F -0.116 7.116 24 C -0.029 4.029 25 H 0.078 0.922 26 H 0.081 0.919 27 H 0.089 0.911 28 H 0.239 0.761 29 H 0.136 0.864 30 H 0.115 0.885 31 H 0.121 0.879 32 H 0.202 0.798 33 H 0.201 0.799 34 H 0.127 0.873 35 H 0.115 0.885 Dipole moment (debyes) X Y Z Total from point charges -6.254 -5.559 18.834 20.609 hybrid contribution -0.069 0.665 1.540 1.679 sum -6.322 -4.893 20.375 21.887 Atomic orbital electron populations 1.22217 0.94732 1.02458 1.02968 1.20786 0.94475 0.97324 0.82569 0.88722 1.45884 1.69506 1.14291 1.08720 1.17018 0.77080 0.85697 0.81079 1.90813 1.48056 1.14763 1.83685 1.22860 1.13118 0.89651 0.99180 1.72078 1.16236 1.17792 1.28467 1.81523 1.57606 1.23324 0.94117 1.77558 1.42079 1.00599 1.27135 1.20867 0.84776 0.93093 0.84668 1.93945 1.67967 1.05941 1.88752 1.23457 0.95114 1.02338 0.93575 1.23599 0.97698 1.03884 0.73910 1.49998 1.12601 1.71845 1.03311 1.19802 0.89670 0.81508 0.82790 1.91101 1.13167 1.43801 1.83964 1.31599 0.73959 1.09101 0.51605 2.00000 1.97781 1.15721 1.99656 1.99921 1.96015 1.27497 1.97375 1.99914 1.97773 1.22529 1.91395 1.99920 1.79983 1.44003 1.96922 1.99914 1.91747 1.24027 1.95909 1.23734 0.83203 1.02967 0.92991 0.92190 0.91853 0.91125 0.76068 0.86418 0.88474 0.87870 0.79797 0.79931 0.87304 0.88503 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 409. 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 -1.28 9.29 37.16 0.35 -0.93 16 2 C 0.15 1.34 2.42 -67.93 -0.16 1.17 16 3 H 0.09 0.96 7.37 -51.93 -0.38 0.58 16 4 N -0.73 -9.86 5.07 -54.85 -0.28 -10.14 16 5 C 0.61 12.78 7.77 -12.48 -0.10 12.69 16 6 O -0.50 -12.39 15.38 -13.01 -0.20 -12.59 16 7 C -0.06 -1.36 6.69 -83.92 -0.56 -1.92 16 8 N -0.50 -10.43 10.83 24.03 0.26 -10.17 16 9 S 0.39 8.26 24.20 -107.50 -2.60 5.66 16 10 N -0.60 -16.51 12.18 28.50 0.35 -16.16 16 11 C 0.38 11.41 8.19 -17.49 -0.14 11.26 16 12 O -0.66 -23.00 17.64 -37.36 -0.66 -23.66 16 13 C -0.13 -0.52 3.50 -89.69 -0.31 -0.83 16 14 C 0.13 0.73 8.39 -2.97 -0.02 0.71 16 15 N -0.64 -2.44 3.61 -178.36 -0.64 -3.09 16 16 C 0.48 2.85 7.38 -10.99 -0.08 2.77 16 17 O -0.45 -5.33 13.19 5.55 0.07 -5.26 16 18 C 0.38 1.03 5.22 36.01 0.19 1.21 16 19 F -0.13 -2.26 16.66 2.25 0.04 -2.22 16 20 F -0.21 -2.51 15.88 2.25 0.04 -2.47 16 21 F -0.12 -1.64 13.71 2.25 0.03 -1.61 16 22 F -0.21 -2.49 15.87 2.25 0.04 -2.46 16 23 F -0.12 -1.65 13.71 2.25 0.03 -1.62 16 24 C 0.09 0.06 7.23 -2.97 -0.02 0.04 16 25 H 0.06 0.41 8.14 -51.93 -0.42 -0.01 16 26 H 0.06 0.27 7.43 -51.93 -0.39 -0.12 16 27 H 0.07 0.83 8.14 -51.93 -0.42 0.40 16 28 H 0.40 4.86 8.09 -40.82 -0.33 4.53 16 29 H 0.12 0.38 8.14 -51.93 -0.42 -0.04 16 30 H 0.10 0.65 8.14 -51.93 -0.42 0.23 16 31 H 0.10 0.65 7.96 -51.93 -0.41 0.24 16 32 H 0.18 -0.43 7.65 -51.93 -0.40 -0.83 16 33 H 0.18 -0.46 7.65 -51.93 -0.40 -0.86 16 34 H 0.11 -0.05 8.06 -51.93 -0.42 -0.47 16 35 H 0.10 -0.27 8.14 -51.93 -0.42 -0.69 16 LS Contribution 338.92 15.07 5.11 5.11 Total: -1.00 -47.41 338.92 -4.14 -51.54 By element: Atomic # 1 Polarization: 7.80 SS G_CDS: -4.84 Total: 2.96 kcal Atomic # 6 Polarization: 27.04 SS G_CDS: -0.87 Total: 26.17 kcal Atomic # 7 Polarization: -39.24 SS G_CDS: -0.31 Total: -39.56 kcal Atomic # 8 Polarization: -40.72 SS G_CDS: -0.79 Total: -41.50 kcal Atomic # 9 Polarization: -10.55 SS G_CDS: 0.17 Total: -10.38 kcal Atomic # 16 Polarization: 8.26 SS G_CDS: -2.60 Total: 5.66 kcal Total LS contribution 5.11 Total: 5.11 kcal Total: -47.41 -4.14 -51.54 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. REAL300033686469.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 365.587 kcal (2) G-P(sol) polarization free energy of solvation -47.406 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 318.181 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.137 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.543 kcal (6) G-S(sol) free energy of system = (1) + (5) 314.044 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 21.59 seconds