Wall clock time and date at job start Mon Jan 13 2020 18:36:37 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 1.46498 * 1 3 3 C 1.46500 * 119.99972 * 2 1 4 4 C 1.50699 * 109.47261 * 89.99927 * 3 2 1 5 5 C 1.38211 * 119.99892 * 270.27281 * 4 3 2 6 6 C 1.38253 * 120.00192 * 180.02562 * 5 4 3 7 7 C 1.38221 * 119.99837 * 359.97438 * 6 5 4 8 8 C 1.38252 * 119.99791 * 359.97438 * 7 6 5 9 Xx 1.81002 * 119.99708 * 179.97438 * 8 7 6 10 9 F 7.25613 * 136.05821 * 81.64484 * 2 1 3 11 10 F 1.60999 * 90.00143 * 314.99839 * 9 8 7 12 11 F 1.61000 * 89.99988 * 135.00323 * 9 8 7 13 12 F 1.60995 * 90.00159 * 44.99993 * 9 8 7 14 13 F 1.61001 * 90.00057 * 225.00384 * 9 8 7 15 14 C 1.38210 * 120.00232 * 359.81863 * 8 7 6 16 15 C 1.34773 * 119.99913 * 179.97438 * 2 1 3 17 16 O 1.21553 * 119.99924 * 185.83689 * 16 2 1 18 17 C 1.47860 * 119.99987 * 5.83830 * 16 2 1 19 18 C 1.39683 * 120.07065 * 35.17988 * 18 16 2 20 19 C 1.38123 * 120.17535 * 180.02562 * 19 18 16 21 20 C 1.38016 * 120.31204 * 0.02562 * 20 19 18 22 21 C 1.39842 * 120.13048 * 359.97438 * 21 20 19 23 22 C 1.47556 * 120.08922 * 180.02562 * 22 21 20 24 23 O 1.22291 * 119.99499 * 0.02562 * 23 22 21 25 24 O 1.22281 * 120.00128 * 180.02562 * 23 22 21 26 25 C 1.39302 * 120.06592 * 214.90796 * 18 16 2 27 26 H 1.08998 * 109.47437 * 85.21260 * 1 2 3 28 27 H 1.08997 * 109.47221 * 205.21245 * 1 2 3 29 28 H 1.08998 * 109.47147 * 325.21519 * 1 2 3 30 29 H 1.09001 * 109.46979 * 209.99684 * 3 2 1 31 30 H 1.09001 * 109.47120 * 329.99413 * 3 2 1 32 31 H 1.08002 * 120.00396 * 359.97438 * 5 4 3 33 32 H 1.07997 * 120.00577 * 179.97438 * 6 5 4 34 33 H 1.07999 * 120.00015 * 179.97438 * 7 6 5 35 34 H 1.07993 * 120.00015 * 180.02562 * 15 8 7 36 35 H 1.08007 * 119.91007 * 359.97438 * 19 18 16 37 36 H 1.08008 * 119.84110 * 179.97438 * 20 19 18 38 37 H 1.07997 * 119.93198 * 179.97438 * 21 20 19 39 38 H 1.08000 * 120.15343 * 0.24209 * 26 18 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 2.1975 1.2687 0.0000 4 6 2.4486 1.7038 1.4208 5 6 1.5245 2.4971 2.0742 6 6 1.7551 2.8967 3.3774 7 6 2.9097 2.5024 4.0272 8 6 3.8335 1.7080 3.3739 9 9 6.6897 0.7317 4.9818 10 9 5.5483 2.6920 4.7737 11 9 5.1431 -0.3076 3.6752 12 9 4.4844 0.8286 5.5352 13 9 6.2070 1.5560 2.9138 14 6 3.6009 1.3050 2.0725 15 6 2.1388 -1.1672 0.0005 16 8 3.3496 -1.1699 0.1076 17 6 1.4053 -2.4444 -0.1292 18 6 0.2659 -2.5186 -0.9339 19 6 -0.4213 -3.7105 -1.0562 20 6 0.0113 -4.8360 -0.3847 21 6 1.1503 -4.7763 0.4244 22 6 1.6123 -5.9804 1.1414 23 8 0.9992 -7.0324 1.0280 24 8 2.6083 -5.9263 1.8488 25 6 1.8522 -3.5776 0.5465 26 1 -0.3634 0.0858 -1.0240 27 1 -0.3633 -0.9297 0.4377 28 1 -0.3633 0.8440 0.5863 29 1 3.1499 1.1384 -0.5138 30 1 1.6084 2.0284 -0.5139 31 1 0.6226 2.8056 1.5664 32 1 1.0333 3.5170 3.8879 33 1 3.0900 2.8149 5.0451 34 1 4.3224 0.6841 1.5624 35 1 -0.0790 -1.6414 -1.4612 36 1 -1.3018 -3.7616 -1.6795 37 1 -0.5309 -5.7647 -0.4844 38 1 2.7328 -3.5257 1.1695 RHF calculation, no. of doubly occupied orbitals= 68 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). 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 REAL300005947735.mol2 39 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 18:36:37 Heat of formation + Delta-G solvation = 276.299976 kcal Electronic energy + Delta-G solvation = -34845.816972 eV Core-core repulsion = 29049.752439 eV Total energy + Delta-G solvation = -5796.064533 eV No. of doubly occupied orbitals = 68 Molecular weight (most abundant/longest-lived isotopes) = 362.095 amu Computer time = 34.94 seconds Orbital eigenvalues (eV) -43.02416 -42.82317 -42.74453 -42.62606 -42.34993 -41.03786 -39.98917 -38.25252 -36.43539 -36.07321 -33.15755 -32.40805 -31.94764 -30.63759 -30.29382 -28.00108 -26.60181 -23.65065 -23.16684 -22.90005 -21.88034 -20.01684 -18.57429 -17.82412 -16.83699 -16.72101 -16.34377 -16.17060 -15.84337 -15.22994 -14.74450 -14.41201 -14.30842 -14.18757 -13.98763 -13.70281 -13.68825 -13.35076 -13.34705 -13.21251 -13.14019 -13.08654 -12.95344 -12.82453 -12.79353 -12.72234 -12.61015 -12.51933 -12.51359 -12.48968 -12.35254 -12.23274 -12.16752 -11.65638 -11.20095 -11.00698 -10.85635 -10.60396 -10.29747 -10.18611 -9.95118 -9.79962 -9.17413 -8.51293 -8.21394 -7.75458 -7.61474 -7.40270 -3.88570 -3.37913 -2.42372 -0.16580 -0.01614 1.28243 1.78479 2.23447 2.75268 2.86832 3.31535 3.51247 3.78630 3.94550 3.98952 4.12944 4.26174 4.49122 4.69309 4.72815 4.77620 4.93856 5.02896 5.10584 5.13612 5.25210 5.28341 5.32758 5.40499 5.47453 5.81051 5.88278 5.98372 6.03638 6.07603 6.34297 6.52290 6.72414 6.84451 7.07088 7.29428 7.45685 8.00787 10.37183 10.77787 Molecular weight = 362.10amu Principal moments of inertia in cm(-1) A = 0.010540 B = 0.003439 C = 0.002842 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2656.009664 B = 8141.108349 C = 9850.015985 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.071 3.929 2 N -0.618 5.618 3 C 0.157 3.843 4 C -0.052 4.052 5 C -0.091 4.091 6 C -0.066 4.066 7 C -0.107 4.107 8 C 0.370 3.630 9 F -0.139 7.139 10 F -0.189 7.189 11 F -0.124 7.124 12 F -0.176 7.176 13 F -0.170 7.170 14 C -0.090 4.090 15 C 0.569 3.431 16 O -0.524 6.524 17 C -0.163 4.163 18 C -0.101 4.101 19 C -0.147 4.147 20 C -0.058 4.058 21 C -0.139 4.139 22 C 0.519 3.481 23 O -0.685 6.685 24 O -0.679 6.679 25 C -0.024 4.024 26 H 0.063 0.937 27 H 0.090 0.910 28 H 0.067 0.933 29 H 0.106 0.894 30 H 0.110 0.890 31 H 0.164 0.836 32 H 0.177 0.823 33 H 0.179 0.821 34 H 0.186 0.814 35 H 0.125 0.875 36 H 0.122 0.878 37 H 0.132 0.868 38 H 0.135 0.865 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -10.692 29.556 -4.806 31.796 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 -0.071 4.071 2 N -0.352 5.352 3 C 0.034 3.966 4 C -0.054 4.054 5 C -0.109 4.109 6 C -0.084 4.084 7 C -0.125 4.125 8 C 0.364 3.636 9 F -0.138 7.138 10 F -0.187 7.187 11 F -0.122 7.122 12 F -0.174 7.174 13 F -0.168 7.168 14 C -0.108 4.108 15 C 0.360 3.640 16 O -0.400 6.400 17 C -0.166 4.166 18 C -0.120 4.120 19 C -0.165 4.165 20 C -0.076 4.076 21 C -0.141 4.141 22 C 0.354 3.646 23 O -0.601 6.601 24 O -0.595 6.595 25 C -0.043 4.043 26 H 0.082 0.918 27 H 0.108 0.892 28 H 0.086 0.914 29 H 0.125 0.875 30 H 0.128 0.872 31 H 0.182 0.818 32 H 0.194 0.806 33 H 0.196 0.804 34 H 0.203 0.797 35 H 0.143 0.857 36 H 0.140 0.860 37 H 0.150 0.850 38 H 0.153 0.847 Dipole moment (debyes) X Y Z Total from point charges -9.927 29.198 -4.579 31.177 hybrid contribution 1.074 -0.164 0.606 1.244 sum -8.853 29.034 -3.973 30.613 Atomic orbital electron populations 1.22204 0.78685 1.04245 1.01982 1.47809 1.07343 1.04656 1.75431 1.20448 1.00338 0.86453 0.89352 1.20584 0.89680 0.96875 0.98284 1.21710 0.99410 0.95272 0.94553 1.21376 0.93058 0.99704 0.94252 1.21824 0.89538 0.96404 1.04710 1.26726 0.55013 0.99130 0.82779 1.99999 1.97277 1.80763 1.35809 1.99918 1.91880 1.55989 1.70961 1.99928 1.98869 1.65047 1.48378 1.99920 1.78490 1.92191 1.46788 1.99921 1.93913 1.97645 1.25356 1.21895 0.98865 1.00130 0.89927 1.18703 0.87004 0.83486 0.74779 1.90783 1.13940 1.86957 1.48277 1.19592 0.98675 0.93276 1.05012 1.21370 0.94082 0.98224 0.98285 1.21010 1.00821 0.92987 1.01710 1.21736 0.94970 0.98167 0.92720 1.22945 0.94646 0.98880 0.97628 1.16675 0.83389 0.84282 0.80273 1.90724 1.64213 1.32615 1.72551 1.90761 1.32794 1.88430 1.47480 1.21573 0.97807 0.90064 0.94876 0.91822 0.89184 0.91443 0.87531 0.87207 0.81824 0.80620 0.80399 0.79686 0.85744 0.85992 0.85017 0.84669 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 594. 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 0.07 0.39 8.84 59.85 0.53 0.92 16 2 N -0.62 -5.44 2.86 -184.08 -0.53 -5.96 16 3 C 0.16 0.87 5.51 -5.19 -0.03 0.84 16 4 C -0.05 -0.30 5.46 -104.63 -0.57 -0.87 16 5 C -0.09 -0.19 9.70 -39.59 -0.38 -0.58 16 6 C -0.07 -0.14 10.05 -39.58 -0.40 -0.54 16 7 C -0.11 -0.69 8.62 -39.58 -0.34 -1.03 16 8 C 0.37 4.09 4.82 -39.59 -0.19 3.90 16 9 F -0.14 -3.03 16.66 2.25 0.04 -2.99 16 10 F -0.19 -3.18 15.32 2.25 0.03 -3.15 16 11 F -0.12 -2.54 15.30 2.25 0.03 -2.51 16 12 F -0.18 -3.18 15.31 2.25 0.03 -3.14 16 13 F -0.17 -3.10 15.32 2.25 0.03 -3.07 16 14 C -0.09 -0.90 8.11 -39.58 -0.32 -1.22 16 15 C 0.57 8.49 7.36 -12.32 -0.09 8.39 16 16 O -0.52 -9.61 15.61 5.32 0.08 -9.53 16 17 C -0.16 -2.81 5.15 -105.02 -0.54 -3.35 16 18 C -0.10 -1.40 7.60 -39.08 -0.30 -1.69 16 19 C -0.15 -2.26 10.01 -39.70 -0.40 -2.66 16 20 C -0.06 -1.20 9.59 -39.06 -0.37 -1.58 16 21 C -0.14 -3.57 5.87 -105.05 -0.62 -4.19 16 22 C 0.52 17.25 8.01 34.53 0.28 17.52 16 23 O -0.68 -24.22 17.24 -20.54 -0.35 -24.58 16 24 O -0.68 -24.76 17.24 -20.53 -0.35 -25.11 16 25 C -0.02 -0.56 9.15 -38.74 -0.35 -0.91 16 26 H 0.06 0.24 7.04 -51.93 -0.37 -0.13 16 27 H 0.09 0.71 5.76 -51.93 -0.30 0.41 16 28 H 0.07 0.15 8.11 -51.93 -0.42 -0.27 16 29 H 0.11 0.74 7.45 -51.93 -0.39 0.35 16 30 H 0.11 0.12 8.02 -51.93 -0.42 -0.29 16 31 H 0.16 -0.27 8.06 -52.49 -0.42 -0.69 16 32 H 0.18 -0.29 8.06 -52.49 -0.42 -0.72 16 33 H 0.18 1.03 7.40 -52.49 -0.39 0.64 16 34 H 0.19 2.35 6.70 -52.49 -0.35 1.99 16 35 H 0.12 1.16 5.51 -52.48 -0.29 0.88 16 36 H 0.12 1.41 8.06 -52.48 -0.42 0.98 16 37 H 0.13 2.79 7.64 -52.49 -0.40 2.38 16 38 H 0.14 3.46 7.58 -52.49 -0.40 3.06 16 LS Contribution 350.08 15.07 5.28 5.28 Total: -1.00 -48.43 350.08 -4.79 -53.22 By element: Atomic # 1 Polarization: 13.57 SS G_CDS: -4.99 Total: 8.59 kcal Atomic # 6 Polarization: 17.07 SS G_CDS: -4.10 Total: 12.96 kcal Atomic # 7 Polarization: -5.44 SS G_CDS: -0.53 Total: -5.96 kcal Atomic # 8 Polarization: -58.59 SS G_CDS: -0.62 Total: -59.22 kcal Atomic # 9 Polarization: -15.04 SS G_CDS: 0.18 Total: -14.86 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -48.43 -4.79 -53.22 kcal The number of atoms in the molecule is 38 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. REAL300005947735.mol2 39 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 329.517 kcal (2) G-P(sol) polarization free energy of solvation -48.430 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 281.087 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.787 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -53.217 kcal (6) G-S(sol) free energy of system = (1) + (5) 276.300 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 34.94 seconds