Wall clock time and date at job start Fri Jan 17 2020 00:50:35 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.46906 * 1 3 3 C 1.46897 * 110.99814 * 2 1 4 4 C 1.50694 * 109.47330 * 293.95439 * 3 2 1 5 5 C 1.38211 * 120.00406 * 270.27308 * 4 3 2 6 6 C 1.38248 * 120.00629 * 179.97438 * 5 4 3 7 7 C 1.38220 * 119.99964 * 359.97438 * 6 5 4 8 8 C 1.38256 * 119.99613 * 359.97438 * 7 6 5 9 Xx 1.81004 * 119.99582 * 179.97438 * 8 7 6 10 9 F 7.25788 * 53.94038 * 330.78339 * 2 1 3 11 10 F 1.61000 * 90.00107 * 314.99612 * 9 8 7 12 11 F 1.61000 * 89.99892 * 134.99612 * 9 8 7 13 12 F 1.60997 * 90.00162 * 44.99808 * 9 8 7 14 13 F 1.61002 * 89.99725 * 224.99531 * 9 8 7 15 14 C 1.38215 * 120.00270 * 359.81000 * 8 7 6 16 15 C 1.46905 * 110.99995 * 123.95456 * 2 1 3 17 16 C 1.50695 * 109.46944 * 66.04457 * 16 2 1 18 17 C 1.38335 * 119.44072 * 95.27599 * 17 16 2 19 18 C 1.38364 * 119.32010 * 179.97438 * 18 17 16 20 19 C 1.40127 * 118.27532 * 0.02562 * 19 18 17 21 20 C 1.47532 * 120.57685 * 180.02562 * 20 19 18 22 21 O 1.22290 * 119.99719 * 359.97438 * 21 20 19 23 22 O 1.22295 * 120.00110 * 180.02562 * 21 20 19 24 23 C 1.39706 * 118.85251 * 359.97438 * 20 19 18 25 24 N 1.31645 * 120.54577 * 359.74996 * 24 20 19 26 25 H 1.08992 * 109.47459 * 59.99744 * 1 2 3 27 26 H 1.09004 * 109.47040 * 179.97438 * 1 2 3 28 27 H 1.09000 * 109.47033 * 299.99847 * 1 2 3 29 28 H 1.09009 * 109.47296 * 53.95365 * 3 2 1 30 29 H 1.09002 * 109.47055 * 173.95064 * 3 2 1 31 30 H 1.08004 * 119.99569 * 359.97438 * 5 4 3 32 31 H 1.08000 * 120.00268 * 179.97438 * 6 5 4 33 32 H 1.07994 * 119.99846 * 179.97438 * 7 6 5 34 33 H 1.08000 * 120.00117 * 180.02562 * 15 8 7 35 34 H 1.09002 * 109.46783 * 186.04686 * 16 2 1 36 35 H 1.09005 * 109.46676 * 306.04728 * 16 2 1 37 36 H 1.08004 * 120.34113 * 359.95586 * 18 17 16 38 37 H 1.08000 * 120.86417 * 179.97438 * 19 18 17 39 38 H 1.08003 * 119.72993 * 180.02562 * 24 20 19 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 1.4691 0.0000 0.0000 3 6 1.9954 1.3714 0.0000 4 6 1.6369 2.0471 -1.2984 5 6 2.4910 1.9603 -2.3815 6 6 2.1619 2.5798 -3.5728 7 6 0.9784 3.2855 -3.6809 8 6 0.1235 3.3715 -2.5978 9 9 -2.8031 5.1209 -2.8639 10 9 -0.6433 5.4954 -3.4748 11 9 -2.2088 3.0970 -2.0033 12 9 -1.7084 3.6053 -4.1656 13 9 -1.1437 4.9872 -1.3125 14 6 0.4504 2.7484 -1.4081 15 6 1.9955 -0.7660 1.1376 16 6 1.6370 -2.2204 0.9729 17 6 2.5501 -3.0847 0.3959 18 6 2.2184 -4.4196 0.2463 19 6 0.9588 -4.8444 0.6894 20 6 0.5529 -6.2564 0.5553 21 8 1.3181 -7.0675 0.0534 22 8 -0.5492 -6.6155 0.9452 23 6 0.0943 -3.9078 1.2615 24 7 0.4593 -2.6491 1.3863 25 1 -0.3634 0.5138 -0.8899 26 1 -0.3633 -1.0277 -0.0005 27 1 -0.3633 0.5138 0.8900 28 1 1.5611 1.9274 0.8310 29 1 3.0797 1.3444 0.1083 30 1 3.4156 1.4085 -2.2972 31 1 2.8295 2.5123 -4.4191 32 1 0.7215 3.7697 -4.6114 33 1 -0.2176 2.8152 -0.5621 34 1 3.0798 -0.6611 1.1756 35 1 1.5611 -0.3872 2.0628 36 1 3.5118 -2.7211 0.0652 37 1 2.9121 -5.1160 -0.2012 38 1 -0.8798 -4.2198 1.6083 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). 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. CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300018534626.mol2 39 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 00:50:35 Heat of formation + Delta-G solvation = 277.924806 kcal Electronic energy + Delta-G solvation = -32272.837029 eV Core-core repulsion = 26702.787756 eV Total energy + Delta-G solvation = -5570.049273 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 349.107 amu Computer time = 10.38 seconds Orbital eigenvalues (eV) -44.35972 -44.21883 -44.16606 -44.07426 -43.50228 -41.43804 -41.09381 -39.40613 -38.09280 -35.10179 -33.87045 -33.21483 -32.37924 -32.11975 -28.57613 -28.12608 -25.05676 -24.33055 -23.88035 -22.87777 -21.81632 -20.78748 -18.17031 -17.79468 -17.47533 -17.20087 -16.91373 -16.80497 -15.95311 -15.89189 -15.74698 -15.36733 -15.22275 -15.19385 -15.09439 -14.93201 -14.76769 -14.64477 -14.35852 -14.16502 -14.14218 -14.07449 -14.02222 -13.99029 -13.92111 -13.87964 -13.59622 -13.56126 -13.27176 -13.05879 -12.91378 -12.72761 -12.48918 -12.37732 -12.25553 -11.90924 -11.38755 -10.73169 -10.69430 -10.64429 -10.56716 -10.53014 -10.40725 -9.89621 -9.80851 -9.38451 -5.23686 -4.78119 -3.02040 -0.58544 -0.42022 -0.04746 0.33975 1.97435 2.50032 2.77254 2.99357 3.14753 3.35661 3.48493 3.52167 3.57431 3.74073 3.76160 3.96090 4.02296 4.15340 4.20812 4.29419 4.33373 4.39884 4.44466 4.53686 4.65965 4.69252 4.78600 4.80418 4.85985 4.87445 5.06944 5.11396 5.21165 5.23710 5.43986 5.77345 5.83230 5.99184 6.97360 7.78038 8.14348 Molecular weight = 349.11amu Principal moments of inertia in cm(-1) A = 0.016086 B = 0.002451 C = 0.002345 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1740.268382 B =11419.174879 C =11936.824880 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.017 3.983 2 N -0.531 5.531 3 C 0.088 3.912 4 C -0.017 4.017 5 C -0.059 4.059 6 C -0.034 4.034 7 C -0.116 4.116 8 C 0.318 3.682 9 F -0.223 7.223 10 F -0.155 7.155 11 F -0.167 7.167 12 F -0.159 7.159 13 F -0.165 7.165 14 C -0.122 4.122 15 C 0.116 3.884 16 C 0.125 3.875 17 C -0.141 4.141 18 C -0.050 4.050 19 C -0.225 4.225 20 C 0.505 3.495 21 O -0.723 6.723 22 O -0.726 6.726 23 C 0.123 3.877 24 N -0.493 5.493 25 H 0.066 0.934 26 H 0.051 0.949 27 H 0.033 0.967 28 H 0.065 0.935 29 H 0.154 0.846 30 H 0.213 0.787 31 H 0.226 0.774 32 H 0.182 0.818 33 H 0.163 0.837 34 H 0.144 0.856 35 H 0.058 0.942 36 H 0.189 0.811 37 H 0.132 0.868 38 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.591 28.496 -6.595 34.131 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 -0.132 4.132 2 N -0.255 5.255 3 C -0.038 4.038 4 C -0.018 4.018 5 C -0.076 4.076 6 C -0.051 4.051 7 C -0.134 4.134 8 C 0.314 3.686 9 F -0.223 7.223 10 F -0.154 7.154 11 F -0.165 7.165 12 F -0.158 7.158 13 F -0.163 7.163 14 C -0.140 4.140 15 C -0.011 4.011 16 C -0.014 4.014 17 C -0.160 4.160 18 C -0.076 4.076 19 C -0.229 4.229 20 C 0.344 3.656 21 O -0.641 6.641 22 O -0.644 6.644 23 C -0.033 4.033 24 N -0.204 5.204 25 H 0.084 0.916 26 H 0.070 0.930 27 H 0.052 0.948 28 H 0.083 0.917 29 H 0.171 0.829 30 H 0.229 0.771 31 H 0.242 0.758 32 H 0.199 0.801 33 H 0.180 0.820 34 H 0.161 0.839 35 H 0.076 0.924 36 H 0.206 0.794 37 H 0.150 0.850 38 H 0.157 0.843 Dipole moment (debyes) X Y Z Total from point charges 17.085 28.440 -6.643 33.836 hybrid contribution -2.327 -0.039 0.374 2.357 sum 14.758 28.401 -6.269 32.615 Atomic orbital electron populations 1.22483 0.88133 1.02105 1.00448 1.61977 1.07516 1.13158 1.42854 1.21458 1.04440 0.86547 0.91369 1.20180 0.87962 0.94335 0.99310 1.22316 1.01191 0.94433 0.89685 1.22147 0.90056 0.91613 1.01252 1.22298 0.90640 1.01250 0.99187 1.27841 0.51124 0.91470 0.98160 2.00000 1.95863 1.96287 1.30162 1.99918 1.76887 1.91234 1.47343 1.99921 1.96632 1.76903 1.43091 1.99918 1.91449 1.98809 1.25615 1.99920 1.98403 1.97596 1.20407 1.21882 0.98224 0.96841 0.97021 1.21099 1.02923 0.84867 0.92248 1.21874 0.88812 0.97861 0.92808 1.22246 1.02765 0.91290 0.99698 1.21972 0.94135 0.97354 0.94177 1.22844 0.97981 0.99158 1.02924 1.17349 0.84061 0.86682 0.77476 1.90650 1.59818 1.57419 1.56213 1.90668 1.29100 1.83508 1.61153 1.22657 0.98723 0.87973 0.93992 1.67517 1.19089 1.15389 1.18358 0.91553 0.93040 0.94830 0.91682 0.82884 0.77057 0.75806 0.80095 0.82017 0.83867 0.92423 0.79389 0.84964 0.84302 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 186. 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 0.32 8.89 127.69 1.13 1.46 16 2 N -0.53 -6.11 4.74 -931.63 -4.42 -10.53 16 3 C 0.09 0.20 5.12 85.56 0.44 0.63 16 4 C -0.02 -0.05 4.88 -19.87 -0.10 -0.15 16 5 C -0.06 0.23 9.70 22.27 0.22 0.44 16 6 C -0.03 0.13 10.05 22.27 0.22 0.36 16 7 C -0.12 -0.67 8.62 22.27 0.19 -0.48 16 8 C 0.32 4.71 4.82 22.27 0.11 4.82 16 9 F -0.22 -9.06 16.66 44.97 0.75 -8.31 16 10 F -0.16 -4.43 15.31 44.97 0.69 -3.74 16 11 F -0.17 -5.52 15.31 44.97 0.69 -4.83 16 12 F -0.16 -4.87 15.32 44.97 0.69 -4.18 16 13 F -0.16 -5.04 15.31 44.97 0.69 -4.35 16 14 C -0.12 -1.29 6.54 22.27 0.15 -1.15 16 15 C 0.12 1.54 5.27 85.55 0.45 1.99 16 16 C 0.13 3.29 5.71 42.56 0.24 3.53 16 17 C -0.14 -3.69 9.70 22.32 0.22 -3.47 16 18 C -0.05 -2.01 9.72 22.76 0.22 -1.79 16 19 C -0.22 -11.57 5.89 -20.01 -0.12 -11.69 16 20 C 0.51 34.02 8.01 70.27 0.56 34.58 16 21 O -0.72 -52.00 17.32 17.81 0.31 -51.69 16 22 O -0.73 -53.21 17.27 17.80 0.31 -52.91 16 23 C 0.12 5.61 10.77 85.08 0.92 6.52 16 24 N -0.49 -17.63 8.72 -182.69 -1.59 -19.23 16 25 H 0.07 1.21 6.16 -2.39 -0.01 1.20 16 26 H 0.05 1.42 6.12 -2.38 -0.01 1.41 16 27 H 0.03 0.62 8.14 -2.39 -0.02 0.60 16 28 H 0.07 0.17 8.07 -2.38 -0.02 0.15 16 29 H 0.15 -0.92 7.88 -2.39 -0.02 -0.94 16 30 H 0.21 -2.41 8.06 -2.91 -0.02 -2.43 16 31 H 0.23 -2.81 8.06 -2.91 -0.02 -2.83 16 32 H 0.18 0.95 7.40 -2.91 -0.02 0.93 16 33 H 0.16 2.17 7.38 -2.91 -0.02 2.15 16 34 H 0.14 0.56 7.82 -2.39 -0.02 0.54 16 35 H 0.06 0.82 8.12 -2.38 -0.02 0.80 16 36 H 0.19 2.68 8.06 -2.91 -0.02 2.66 16 37 H 0.13 5.31 7.73 -2.91 -0.02 5.29 16 38 H 0.14 6.75 7.66 -2.91 -0.02 6.72 16 Total: -1.00 -110.57 346.30 2.68 -107.89 By element: Atomic # 1 Polarization: 16.53 SS G_CDS: -0.28 Total: 16.25 kcal Atomic # 6 Polarization: 30.77 SS G_CDS: 4.85 Total: 35.62 kcal Atomic # 7 Polarization: -23.74 SS G_CDS: -6.01 Total: -29.76 kcal Atomic # 8 Polarization: -105.21 SS G_CDS: 0.62 Total: -104.59 kcal Atomic # 9 Polarization: -28.91 SS G_CDS: 3.50 Total: -25.41 kcal Total: -110.57 2.68 -107.89 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. REAL300018534626.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 385.819 kcal (2) G-P(sol) polarization free energy of solvation -110.570 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 275.248 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 2.676 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -107.894 kcal (6) G-S(sol) free energy of system = (1) + (5) 277.925 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 10.38 seconds