Wall clock time and date at job start Mon Jan 13 2020 19:20:58 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 1.53000 * 1 3 3 N 1.46492 * 109.47407 * 2 1 4 4 C 1.46507 * 120.00311 * 86.16696 * 3 2 1 5 5 C 1.52997 * 109.46829 * 305.58895 * 4 3 2 6 6 C 1.50702 * 109.46840 * 65.58771 * 4 3 2 7 7 O 1.21918 * 119.99819 * 0.02562 * 6 4 3 8 8 O 1.21916 * 120.00062 * 180.02562 * 6 4 3 9 9 S 1.65605 * 120.00113 * 266.16881 * 3 2 1 10 10 O 1.42098 * 106.40069 * 203.53728 * 9 3 2 11 11 O 1.42103 * 106.39931 * 336.45817 * 9 3 2 12 12 C 1.76202 * 107.21896 * 89.99908 * 9 3 2 13 13 C 1.38211 * 119.99702 * 270.27760 * 12 9 3 14 14 C 1.38261 * 119.99634 * 180.02562 * 13 12 9 15 15 C 1.38215 * 120.00324 * 359.97438 * 14 13 12 16 16 C 1.38259 * 119.99506 * 359.97438 * 15 14 13 17 Xx 1.80998 * 119.99728 * 179.97438 * 16 15 14 18 17 F 8.59319 * 71.78545 * 351.94862 * 2 1 3 19 18 F 1.61004 * 90.00023 * 315.00217 * 17 16 15 20 19 F 1.60991 * 90.00179 * 135.00350 * 17 16 15 21 20 F 1.61001 * 89.99996 * 45.00163 * 17 16 15 22 21 F 1.61005 * 90.00205 * 225.00604 * 17 16 15 23 22 C 1.38207 * 120.00320 * 359.82107 * 16 15 14 24 23 H 1.08999 * 109.47225 * 173.74511 * 1 2 3 25 24 H 1.09008 * 109.47187 * 293.74673 * 1 2 3 26 25 H 1.08997 * 109.46934 * 53.74430 * 1 2 3 27 26 H 1.08999 * 109.46939 * 120.00236 * 2 1 3 28 27 H 1.09002 * 109.46835 * 239.99904 * 2 1 3 29 28 H 1.08999 * 109.47003 * 185.59076 * 4 3 2 30 29 H 1.08994 * 109.47402 * 306.47254 * 5 4 3 31 30 H 1.09008 * 109.47192 * 66.47387 * 5 4 3 32 31 H 1.08999 * 109.46940 * 186.46663 * 5 4 3 33 32 H 1.08001 * 120.00333 * 359.97438 * 13 12 9 34 33 H 1.08004 * 119.99497 * 179.97438 * 14 13 12 35 34 H 1.07990 * 120.00122 * 179.97438 * 15 14 13 36 35 H 1.08001 * 120.00113 * 180.02562 * 23 16 15 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 1.5300 0.0000 0.0000 3 7 2.0184 1.3811 0.0000 4 6 2.1826 2.1001 1.2659 5 6 0.8675 2.0645 2.0469 6 6 3.2680 1.4433 2.0794 7 8 3.8506 0.4657 1.6420 8 8 3.5635 1.8895 3.1748 9 16 2.3848 2.1299 -1.4310 10 8 3.3071 3.1645 -1.1178 11 8 2.6643 1.0958 -2.3647 12 6 0.9170 2.9255 -1.9941 13 6 0.0306 2.2450 -2.8075 14 6 -1.1209 2.8695 -3.2498 15 6 -1.3859 4.1741 -2.8782 16 6 -0.4997 4.8544 -2.0637 17 9 -1.1560 8.0822 -1.1433 18 9 -1.2576 6.9113 -3.0949 19 9 -0.4353 6.2150 -0.0606 20 9 -2.3722 6.1621 -1.2562 21 9 0.6794 6.9642 -1.8992 22 6 0.6492 4.2288 -1.6181 23 1 -0.3633 -1.0215 -0.1120 24 1 -0.3634 0.4139 0.9407 25 1 -0.3633 0.6077 -0.8287 26 1 1.8933 -0.5139 0.8900 27 1 1.8933 -0.5139 -0.8900 28 1 2.4567 3.1353 1.0629 29 1 0.0598 2.4342 1.4154 30 1 0.6522 1.0396 2.3495 31 1 0.9537 2.6941 2.9325 32 1 0.2379 1.2257 -3.0982 33 1 -1.8132 2.3378 -3.8857 34 1 -2.2851 4.6620 -3.2241 35 1 1.3412 4.7601 -0.9815 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). 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. 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 REAL300008084455.mol2 36 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 19:20:58 Heat of formation + Delta-G solvation = 214.717920 kcal Electronic energy + Delta-G solvation = -33414.115792 eV Core-core repulsion = 27743.217858 eV Total energy + Delta-G solvation = -5670.897934 eV No. of doubly occupied orbitals = 64 Molecular weight (most abundant/longest-lived isotopes) = 350.067 amu Computer time = 7.04 seconds Orbital eigenvalues (eV) -43.41543 -43.35754 -42.84840 -42.60486 -42.37418 -40.37766 -38.11283 -37.32231 -35.82726 -35.64576 -32.53906 -32.34450 -31.90263 -30.96717 -29.04791 -24.35167 -23.43565 -23.21901 -22.38848 -19.28040 -18.54089 -17.77225 -17.52467 -16.77681 -16.67173 -15.49254 -15.19511 -14.61311 -14.55836 -14.44748 -14.26717 -14.15581 -13.83613 -13.69169 -13.45191 -13.34918 -13.29955 -13.24873 -13.07549 -13.01872 -12.88553 -12.52047 -12.43347 -12.38899 -12.31743 -12.24324 -12.07702 -12.05273 -11.98527 -11.75933 -11.57104 -11.51086 -11.46169 -11.30972 -11.00473 -10.76745 -10.43858 -10.27345 -10.19443 -9.92540 -9.15119 -7.72973 -7.60561 -7.00094 -4.07410 -3.71881 -2.44231 -0.43911 -0.07985 0.26888 2.16844 3.01955 3.31892 3.49550 3.69424 3.89904 3.98872 4.04596 4.52463 4.63309 4.86389 4.97148 5.00786 5.08101 5.29157 5.35551 5.45485 5.50200 5.60333 5.82612 5.91751 6.08207 6.14068 6.33588 6.52222 6.62003 6.67379 6.87263 7.03923 10.41872 10.80661 Molecular weight = 350.07amu Principal moments of inertia in cm(-1) A = 0.013939 B = 0.004793 C = 0.004301 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2008.234141 B = 5840.343736 C = 6509.078456 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.184 4.184 2 C 0.114 3.886 3 N -0.944 5.944 4 C 0.069 3.931 5 C -0.139 4.139 6 C 0.497 3.503 7 O -0.679 6.679 8 O -0.688 6.688 9 S 2.676 3.324 10 O -0.933 6.933 11 O -0.940 6.940 12 C -0.630 4.630 13 C -0.008 4.008 14 C -0.087 4.087 15 C -0.063 4.063 16 C 0.339 3.661 17 F -0.010 7.010 18 F -0.133 7.133 19 F -0.157 7.157 20 F -0.250 7.250 21 F -0.206 7.206 22 C -0.014 4.014 23 H 0.066 0.934 24 H 0.070 0.930 25 H 0.042 0.958 26 H 0.107 0.893 27 H 0.086 0.914 28 H 0.093 0.907 29 H 0.043 0.957 30 H 0.060 0.940 31 H 0.070 0.930 32 H 0.179 0.821 33 H 0.182 0.818 34 H 0.182 0.818 35 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -15.083 -0.139 -14.956 21.242 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 -0.242 4.242 2 C -0.011 4.011 3 N -0.785 5.785 4 C -0.039 4.039 5 C -0.198 4.198 6 C 0.329 3.671 7 O -0.594 6.594 8 O -0.603 6.603 9 S 2.758 3.242 10 O -0.923 6.923 11 O -0.930 6.930 12 C -0.708 4.708 13 C -0.026 4.026 14 C -0.105 4.105 15 C -0.081 4.081 16 C 0.330 3.670 17 F -0.010 7.010 18 F -0.132 7.132 19 F -0.155 7.155 20 F -0.247 7.247 21 F -0.203 7.203 22 C -0.032 4.032 23 H 0.085 0.915 24 H 0.088 0.912 25 H 0.061 0.939 26 H 0.125 0.875 27 H 0.104 0.896 28 H 0.111 0.889 29 H 0.062 0.938 30 H 0.079 0.921 31 H 0.089 0.911 32 H 0.196 0.804 33 H 0.199 0.801 34 H 0.199 0.801 35 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -14.023 -0.282 -15.164 20.656 hybrid contribution -1.434 1.857 0.162 2.352 sum -15.456 1.575 -15.002 21.597 Atomic orbital electron populations 1.22590 0.97280 1.01941 1.02433 1.21372 0.92226 0.81594 1.05899 1.56988 1.80653 1.21462 1.19389 1.22632 1.00419 0.97130 0.83732 1.21964 0.95292 1.02452 1.00126 1.18185 0.81401 0.83172 0.84329 1.90625 1.58882 1.33159 1.76764 1.90687 1.71892 1.71804 1.25889 1.03177 0.73731 0.73787 0.73500 1.93635 1.56788 1.58276 1.83600 1.93574 1.81978 1.55272 1.62172 1.32671 1.26095 1.00359 1.11666 1.21608 0.90353 1.01381 0.89306 1.21634 0.98638 0.89344 1.00918 1.22090 1.00523 0.92096 0.93421 1.26829 0.95454 0.45672 0.99049 1.99966 1.93264 1.17585 1.90141 1.99957 1.23115 1.92890 1.97208 1.99918 1.93698 1.32749 1.89168 1.99924 1.70365 1.89564 1.64817 1.99929 1.42767 1.96475 1.81085 1.21447 0.94615 0.90699 0.96452 0.91469 0.91159 0.93874 0.87517 0.89566 0.88942 0.93792 0.92125 0.91079 0.80379 0.80052 0.80063 0.79229 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 158. 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 -0.18 -2.05 9.77 37.16 0.36 -1.69 16 2 C 0.11 1.82 5.43 -4.05 -0.02 1.80 16 3 N -0.94 -17.40 2.44 -108.53 -0.27 -17.66 16 4 C 0.07 1.53 3.07 -69.08 -0.21 1.31 16 5 C -0.14 -2.56 7.62 37.16 0.28 -2.28 16 6 C 0.50 14.93 7.15 36.01 0.26 15.19 16 7 O -0.68 -21.89 15.80 -20.22 -0.32 -22.21 16 8 O -0.69 -23.24 17.87 -20.22 -0.36 -23.60 16 9 S 2.68 43.86 5.68 -107.50 -0.61 43.25 16 10 O -0.93 -18.77 15.91 -57.17 -0.91 -19.68 16 11 O -0.94 -15.59 15.85 -57.17 -0.91 -16.50 16 12 C -0.63 -7.11 5.97 -39.58 -0.24 -7.35 16 13 C -0.01 -0.06 8.22 -39.58 -0.33 -0.38 16 14 C -0.09 -0.39 10.05 -39.58 -0.40 -0.78 16 15 C -0.06 -0.46 8.62 -39.58 -0.34 -0.80 16 16 C 0.34 3.99 4.82 -39.59 -0.19 3.80 16 17 F -0.01 -0.18 16.66 2.25 0.04 -0.14 16 18 F -0.13 -1.99 15.32 2.25 0.03 -1.96 16 19 F -0.16 -2.83 15.30 2.25 0.03 -2.79 16 20 F -0.25 -4.07 15.31 2.25 0.03 -4.04 16 21 F -0.21 -3.65 15.32 2.25 0.03 -3.62 16 22 C -0.01 -0.17 8.10 -39.59 -0.32 -0.49 16 23 H 0.07 0.61 8.14 -51.93 -0.42 0.18 16 24 H 0.07 0.84 5.23 -51.92 -0.27 0.56 16 25 H 0.04 0.37 6.78 -51.93 -0.35 0.02 16 26 H 0.11 2.05 6.69 -51.93 -0.35 1.70 16 27 H 0.09 1.25 6.94 -51.93 -0.36 0.89 16 28 H 0.09 2.01 7.02 -51.93 -0.36 1.65 16 29 H 0.04 0.64 7.78 -51.93 -0.40 0.23 16 30 H 0.06 1.08 6.61 -51.92 -0.34 0.74 16 31 H 0.07 1.37 8.14 -51.93 -0.42 0.94 16 32 H 0.18 0.84 7.62 -52.49 -0.40 0.44 16 33 H 0.18 -0.02 8.06 -52.48 -0.42 -0.44 16 34 H 0.18 0.98 7.40 -52.49 -0.39 0.60 16 35 H 0.19 2.60 6.96 -52.49 -0.37 2.23 16 LS Contribution 323.66 15.07 4.88 4.88 Total: -1.00 -41.65 323.66 -4.33 -45.98 By element: Atomic # 1 Polarization: 14.61 SS G_CDS: -4.86 Total: 9.75 kcal Atomic # 6 Polarization: 9.48 SS G_CDS: -1.14 Total: 8.34 kcal Atomic # 7 Polarization: -17.40 SS G_CDS: -0.27 Total: -17.66 kcal Atomic # 8 Polarization: -79.50 SS G_CDS: -2.50 Total: -82.00 kcal Atomic # 9 Polarization: -12.72 SS G_CDS: 0.18 Total: -12.54 kcal Atomic # 16 Polarization: 43.86 SS G_CDS: -0.61 Total: 43.25 kcal Total LS contribution 4.88 Total: 4.88 kcal Total: -41.65 -4.33 -45.98 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. REAL300008084455.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 260.697 kcal (2) G-P(sol) polarization free energy of solvation -41.652 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 219.044 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.327 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.979 kcal (6) G-S(sol) free energy of system = (1) + (5) 214.718 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 7.04 seconds