Wall clock time and date at job start Fri Jan 17 2020 00:28:10 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 1.46901 * 1 3 3 C 1.46904 * 110.99558 * 2 1 4 4 C 1.50702 * 109.47177 * 284.34164 * 3 2 1 5 5 C 1.37827 * 126.73181 * 284.86655 * 4 3 2 6 6 C 1.46133 * 126.10338 * 0.02562 * 5 4 3 7 7 O 1.22490 * 119.99674 * 354.46159 * 6 5 4 8 8 O 1.22492 * 119.99966 * 174.45471 * 6 5 4 9 9 O 1.35006 * 107.80258 * 180.02562 * 5 4 3 10 10 C 1.33826 * 109.42841 * 359.97438 * 9 5 4 11 11 C 1.35230 * 109.02463 * 359.72568 * 10 9 5 12 12 C 1.46895 * 111.00369 * 123.95230 * 2 1 3 13 13 C 1.50703 * 109.46983 * 66.04546 * 12 2 1 14 14 C 1.38210 * 119.99884 * 270.27200 * 13 12 2 15 15 C 1.38258 * 120.00059 * 179.97438 * 14 13 12 16 16 C 1.38220 * 119.99585 * 359.97438 * 15 14 13 17 17 C 1.38254 * 120.00089 * 359.96709 * 16 15 14 18 Xx 1.81005 * 119.99781 * 179.97438 * 17 16 15 19 18 F 7.25782 * 112.90651 * 192.94665 * 2 1 3 20 19 F 1.61000 * 90.00240 * 315.00519 * 18 17 16 21 20 F 1.61000 * 89.99760 * 135.00519 * 18 17 16 22 21 F 1.60997 * 89.99738 * 45.00688 * 18 17 16 23 22 F 1.61000 * 90.00014 * 225.00267 * 18 17 16 24 23 C 1.38216 * 120.00000 * 359.82299 * 17 16 15 25 24 H 1.08999 * 109.47141 * 53.84147 * 1 2 3 26 25 H 1.08995 * 109.46936 * 173.84687 * 1 2 3 27 26 H 1.09009 * 109.47046 * 293.84094 * 1 2 3 28 27 H 1.08993 * 109.47226 * 44.34366 * 3 2 1 29 28 H 1.09008 * 109.47029 * 164.34659 * 3 2 1 30 29 H 1.08002 * 125.48483 * 179.97438 * 10 9 5 31 30 H 1.08003 * 126.39706 * 180.02562 * 11 10 9 32 31 H 1.08997 * 109.47509 * 186.04886 * 12 2 1 33 32 H 1.09007 * 109.46910 * 306.04801 * 12 2 1 34 33 H 1.07995 * 120.00424 * 359.97438 * 14 13 12 35 34 H 1.07998 * 120.00184 * 179.97438 * 15 14 13 36 35 H 1.07998 * 119.99693 * 179.97438 * 16 15 14 37 36 H 1.07998 * 119.99857 * 179.97438 * 24 17 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 1.4690 0.0000 0.0000 3 6 1.9954 1.3715 0.0000 4 6 1.8468 1.9666 -1.3765 5 6 2.6136 1.6804 -2.4855 6 6 3.7278 0.7366 -2.5416 7 8 4.1196 0.1900 -1.5178 8 8 4.2698 0.4919 -3.6125 9 8 2.1518 2.4277 -3.5107 10 6 1.1231 3.1732 -3.0901 11 6 0.8974 2.9151 -1.7820 12 6 1.9955 -0.7659 1.1375 13 6 1.6370 -2.2204 0.9728 14 6 0.4488 -2.7019 1.4891 15 6 0.1196 -4.0362 1.3375 16 6 0.9786 -4.8883 0.6693 17 6 2.1666 -4.4062 0.1519 18 9 4.2940 -6.5155 -1.4978 19 9 3.0955 -6.6259 0.4331 20 9 3.4881 -4.4187 -1.8783 21 9 2.0460 -6.1458 -1.5296 22 9 4.5376 -4.8987 0.0844 23 6 2.4936 -3.0715 0.2996 24 1 -0.3633 0.6063 -0.8297 25 1 -0.3633 -1.0217 -0.1101 26 1 -0.3634 0.4154 0.9401 27 1 1.4394 1.9740 0.7182 28 1 3.0495 1.3561 0.2773 29 1 0.5608 3.8660 -3.6986 30 1 0.1334 3.3620 -1.1631 31 1 3.0798 -0.6610 1.1756 32 1 1.5611 -0.3871 2.0628 33 1 -0.2225 -2.0361 2.0108 34 1 -0.8086 -4.4126 1.7413 35 1 0.7217 -5.9306 0.5513 36 1 3.4218 -2.6950 -0.1042 RHF calculation, no. of doubly occupied orbitals= 64 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 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 REAL300018534609.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 00:28:10 Heat of formation + Delta-G solvation = 301.236917 kcal Electronic energy + Delta-G solvation = -32333.916335 eV Core-core repulsion = 26795.385429 eV Total energy + Delta-G solvation = -5538.530905 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 338.095 amu Computer time = 17.29 seconds Orbital eigenvalues (eV) -42.95538 -42.89458 -42.50163 -42.15041 -41.92706 -41.57765 -40.32819 -37.30230 -36.67521 -33.29748 -32.23605 -31.72877 -31.35834 -28.99075 -27.40742 -26.48298 -23.40405 -22.76725 -21.56329 -20.96972 -20.13415 -18.15388 -17.29127 -16.25985 -16.07449 -15.71213 -15.30527 -15.01528 -14.59880 -14.49888 -14.11055 -13.85564 -13.82249 -13.67866 -13.36229 -13.30168 -13.13337 -12.90087 -12.83270 -12.65329 -12.62094 -12.44200 -12.42590 -12.30480 -12.09325 -12.03940 -11.96484 -11.79305 -11.65720 -11.64396 -11.52159 -11.29778 -10.94123 -10.87717 -10.54438 -9.77862 -9.65465 -9.48136 -9.04720 -8.04738 -7.73985 -7.61045 -7.57717 -7.49084 -3.67660 -3.28085 -1.94105 0.29327 0.46007 2.37932 2.76922 3.13797 3.77614 3.95423 3.98220 4.21859 4.35235 4.43835 4.46789 4.80637 5.12223 5.20619 5.34879 5.36631 5.45269 5.46522 5.54355 5.59755 5.72376 5.75577 5.81131 5.89194 5.92873 6.01570 6.05987 6.29539 6.36560 6.69218 7.00724 7.22103 7.32837 7.37733 7.97620 10.28152 10.77346 Molecular weight = 338.10amu Principal moments of inertia in cm(-1) A = 0.013718 B = 0.004188 C = 0.003543 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2040.584954 B = 6683.900628 C = 7901.446405 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.020 3.980 2 N -0.517 5.517 3 C 0.148 3.852 4 C -0.176 4.176 5 C -0.013 4.013 6 C 0.559 3.441 7 O -0.647 6.647 8 O -0.674 6.674 9 O -0.156 6.156 10 C -0.075 4.075 11 C -0.217 4.217 12 C 0.095 3.905 13 C -0.015 4.015 14 C -0.102 4.102 15 C -0.075 4.075 16 C -0.115 4.115 17 C 0.365 3.635 18 F -0.032 7.032 19 F -0.143 7.143 20 F -0.127 7.127 21 F -0.261 7.261 22 F -0.217 7.217 23 C -0.085 4.085 24 H 0.072 0.928 25 H 0.062 0.938 26 H 0.021 0.979 27 H 0.031 0.969 28 H 0.096 0.904 29 H 0.189 0.811 30 H 0.135 0.865 31 H 0.107 0.893 32 H 0.056 0.944 33 H 0.157 0.843 34 H 0.171 0.829 35 H 0.172 0.828 36 H 0.188 0.812 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.796 -2.403 14.810 21.072 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 -0.128 4.128 2 N -0.241 5.241 3 C 0.022 3.978 4 C -0.178 4.178 5 C -0.068 4.068 6 C 0.391 3.609 7 O -0.561 6.561 8 O -0.588 6.588 9 O -0.049 6.049 10 C -0.144 4.144 11 C -0.236 4.236 12 C -0.032 4.032 13 C -0.016 4.016 14 C -0.120 4.120 15 C -0.092 4.092 16 C -0.133 4.133 17 C 0.358 3.642 18 F -0.031 7.031 19 F -0.142 7.142 20 F -0.126 7.126 21 F -0.258 7.258 22 F -0.214 7.214 23 C -0.103 4.103 24 H 0.090 0.910 25 H 0.081 0.919 26 H 0.040 0.960 27 H 0.049 0.951 28 H 0.114 0.886 29 H 0.206 0.794 30 H 0.153 0.847 31 H 0.125 0.875 32 H 0.074 0.926 33 H 0.175 0.825 34 H 0.188 0.812 35 H 0.190 0.810 36 H 0.205 0.795 Dipole moment (debyes) X Y Z Total from point charges -14.182 -2.881 14.070 20.184 hybrid contribution -0.079 -0.064 -0.018 0.103 sum -14.260 -2.945 14.051 20.235 Atomic orbital electron populations 1.22523 0.88155 1.01807 1.00343 1.61700 1.06696 1.14746 1.40927 1.20191 1.00939 0.85205 0.91439 1.20443 0.99027 1.01793 0.96523 1.26867 1.00327 0.95708 0.83911 1.15612 0.79312 0.79002 0.86949 1.90787 1.68037 1.57065 1.40234 1.90853 1.62066 1.70269 1.35649 1.84229 1.38673 1.43555 1.38479 1.23971 0.93787 1.00773 0.95899 1.21417 1.02882 1.03472 0.95861 1.21173 1.03203 0.86367 0.92501 1.20030 0.91696 0.95548 0.94285 1.21696 0.96050 0.95932 0.98324 1.21264 0.98361 0.91717 0.97900 1.21756 0.88725 1.04860 0.97912 1.26719 0.75219 0.73371 0.88878 1.99964 1.78113 1.25224 1.99836 1.99956 1.47859 1.85151 1.81210 1.99923 1.83589 1.31456 1.97604 1.99924 1.78765 1.95679 1.51418 1.99930 1.63521 1.59609 1.98333 1.21907 1.04656 0.86489 0.97207 0.90957 0.91922 0.96045 0.95063 0.88623 0.79447 0.84691 0.87496 0.92613 0.82515 0.81205 0.81030 0.79479 Number of geometries 1 Number of calculations of the screened coulomb radii 3 The total number of SCF iterations 362. 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 0.02 0.25 8.90 60.07 0.53 0.78 16 2 N -0.52 -8.32 4.65 -245.82 -1.14 -9.46 16 3 C 0.15 2.63 4.60 -4.97 -0.02 2.61 16 4 C -0.18 -3.73 5.09 -104.04 -0.53 -4.26 16 5 C -0.01 -0.36 7.18 -36.57 -0.26 -0.62 16 6 C 0.56 18.05 8.01 33.90 0.27 18.32 16 7 O -0.65 -20.60 16.03 -20.71 -0.33 -20.93 16 8 O -0.67 -24.52 18.01 -23.73 -0.43 -24.94 16 9 O -0.16 -3.84 10.66 -0.14 0.00 -3.84 16 10 C -0.08 -1.38 12.06 29.66 0.36 -1.03 16 11 C -0.22 -3.83 10.51 -39.92 -0.42 -4.25 16 12 C 0.09 1.18 5.10 -4.98 -0.03 1.15 16 13 C -0.01 -0.16 4.89 -104.63 -0.51 -0.67 16 14 C -0.10 -0.70 8.00 -39.58 -0.32 -1.01 16 15 C -0.07 -0.44 10.05 -39.58 -0.40 -0.84 16 16 C -0.11 -1.10 8.62 -39.58 -0.34 -1.45 16 17 C 0.37 5.29 4.82 -39.58 -0.19 5.10 16 18 F -0.03 -0.69 16.66 2.25 0.04 -0.65 16 19 F -0.14 -2.57 15.31 2.25 0.03 -2.54 16 20 F -0.13 -2.99 15.31 2.25 0.03 -2.95 16 21 F -0.26 -5.28 15.32 2.25 0.03 -5.24 16 22 F -0.22 -4.58 15.31 2.25 0.03 -4.55 16 23 C -0.08 -1.23 8.28 -39.58 -0.33 -1.56 16 24 H 0.07 1.03 7.23 -51.93 -0.38 0.65 16 25 H 0.06 0.68 6.30 -51.93 -0.33 0.36 16 26 H 0.02 0.20 8.12 -51.92 -0.42 -0.22 16 27 H 0.03 0.45 8.00 -51.93 -0.42 0.03 16 28 H 0.10 1.89 6.82 -51.92 -0.35 1.53 16 29 H 0.19 2.50 8.06 -52.49 -0.42 2.07 16 30 H 0.14 1.87 8.06 -52.48 -0.42 1.45 16 31 H 0.11 1.52 7.77 -51.93 -0.40 1.12 16 32 H 0.06 0.49 8.05 -51.92 -0.42 0.07 16 33 H 0.16 0.59 8.02 -52.49 -0.42 0.17 16 34 H 0.17 0.29 8.06 -52.49 -0.42 -0.13 16 35 H 0.17 1.47 7.40 -52.49 -0.39 1.08 16 36 H 0.19 3.38 7.40 -52.49 -0.39 3.00 16 LS Contribution 332.66 15.07 5.01 5.01 Total: -1.00 -42.54 332.66 -4.08 -46.62 By element: Atomic # 1 Polarization: 16.37 SS G_CDS: -5.18 Total: 11.19 kcal Atomic # 6 Polarization: 14.46 SS G_CDS: -2.18 Total: 12.28 kcal Atomic # 7 Polarization: -8.32 SS G_CDS: -1.14 Total: -9.46 kcal Atomic # 8 Polarization: -48.95 SS G_CDS: -0.76 Total: -49.71 kcal Atomic # 9 Polarization: -16.11 SS G_CDS: 0.18 Total: -15.93 kcal Total LS contribution 5.01 Total: 5.01 kcal Total: -42.54 -4.08 -46.62 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. REAL300018534609.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 347.856 kcal (2) G-P(sol) polarization free energy of solvation -42.540 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 305.316 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.079 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -46.619 kcal (6) G-S(sol) free energy of system = (1) + (5) 301.237 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.29 seconds