Wall clock time and date at job start Thu Jan 16 2020 21:27:38 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 C 1.53002 * 1 3 3 C 1.52996 * 109.47344 * 2 1 4 4 C 1.50695 * 109.47043 * 174.69541 * 3 2 1 5 5 O 1.21924 * 119.99693 * 110.00299 * 4 3 2 6 6 O 1.21923 * 120.00632 * 289.99784 * 4 3 2 7 7 N 1.46493 * 109.47107 * 294.70265 * 3 2 1 8 8 C 1.46508 * 119.99589 * 305.33796 * 7 3 2 9 9 C 1.52992 * 109.47217 * 87.40945 * 8 7 3 10 10 S 1.65596 * 120.00679 * 125.34150 * 7 3 2 11 11 O 1.42097 * 106.40652 * 203.53827 * 10 7 3 12 12 O 1.42107 * 106.39571 * 336.45624 * 10 7 3 13 13 C 1.76201 * 107.22063 * 89.99470 * 10 7 3 14 14 C 1.38217 * 119.99859 * 270.27988 * 13 10 7 15 15 C 1.38258 * 119.99741 * 179.97438 * 14 13 10 16 16 C 1.38213 * 119.99804 * 359.97438 * 15 14 13 17 17 C 1.38250 * 120.00421 * 359.97438 * 16 15 14 18 Xx 1.81000 * 120.00417 * 179.97438 * 17 16 15 19 18 F 9.83953 * 107.48197 * 325.44457 * 2 1 3 20 19 F 1.61003 * 89.99847 * 315.00238 * 18 17 16 21 20 F 1.60994 * 90.00261 * 134.99854 * 18 17 16 22 21 F 1.61000 * 89.99858 * 44.99817 * 18 17 16 23 22 F 1.60998 * 90.00102 * 225.00165 * 18 17 16 24 23 C 1.38214 * 120.00131 * 359.81667 * 17 16 15 25 24 H 1.09000 * 109.46717 * 59.99935 * 1 2 3 26 25 H 1.09009 * 109.46995 * 180.02562 * 1 2 3 27 26 H 1.08999 * 109.46865 * 299.99758 * 1 2 3 28 27 H 1.09000 * 109.46717 * 120.00065 * 2 1 3 29 28 H 1.09003 * 109.46831 * 239.99488 * 2 1 3 30 29 H 1.08998 * 109.46835 * 54.69784 * 3 2 1 31 30 H 1.09006 * 109.46860 * 207.40731 * 8 7 3 32 31 H 1.09001 * 109.47334 * 327.40119 * 8 7 3 33 32 H 1.08998 * 109.47406 * 174.71180 * 9 8 7 34 33 H 1.09004 * 109.47152 * 294.71108 * 9 8 7 35 34 H 1.09003 * 109.47165 * 54.71248 * 9 8 7 36 35 H 1.07998 * 120.00103 * 359.97375 * 14 13 10 37 36 H 1.08001 * 119.99661 * 179.97438 * 15 14 13 38 37 H 1.08002 * 119.99727 * 179.97438 * 16 15 14 39 38 H 1.07998 * 120.00730 * 180.02562 * 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 6 1.5300 0.0000 0.0000 3 6 2.0401 1.4424 0.0000 4 6 3.5413 1.4444 0.1314 5 8 4.2355 1.7756 -0.8146 6 8 4.0617 1.1149 1.1835 7 7 1.6587 2.0952 -1.2548 8 6 2.0275 1.4899 -2.5369 9 6 0.9473 0.4922 -2.9594 10 16 0.8108 3.5173 -1.2241 11 8 0.1315 3.6066 -2.4690 12 8 0.1439 3.5597 0.0301 13 6 1.9894 4.8270 -1.2053 14 6 2.4618 5.3144 -0.0013 15 6 3.3870 6.3417 0.0133 16 6 3.8398 6.8809 -1.1760 17 6 3.3681 6.3927 -2.3803 18 9 4.4859 7.7293 -5.3232 19 9 3.7778 8.5809 -3.3352 20 9 4.1434 5.6176 -4.5405 21 9 5.4708 7.0593 -3.3815 22 9 2.4503 7.1393 -4.4942 23 6 2.4464 5.3628 -2.3952 24 1 -0.3633 0.5139 -0.8900 25 1 -0.3633 -1.0278 0.0005 26 1 -0.3633 0.5138 0.8900 27 1 1.8933 -0.5139 0.8900 28 1 1.8933 -0.5139 -0.8900 29 1 1.6013 1.9829 0.8387 30 1 2.1184 2.2691 -3.2938 31 1 2.9806 0.9713 -2.4331 32 1 1.1735 0.1118 -3.9555 33 1 0.9209 -0.3362 -2.2514 34 1 -0.0223 0.9902 -2.9722 35 1 2.1083 4.8928 0.9280 36 1 3.7558 6.7228 0.9542 37 1 4.5622 7.6837 -1.1645 38 1 2.0782 4.9810 -3.3359 RHF calculation, no. of doubly occupied orbitals= 67 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=WATER REAL300017635151.mol2 39 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 21:27:38 Heat of formation + Delta-G solvation = 175.623449 kcal Electronic energy + Delta-G solvation = -35850.025955 eV Core-core repulsion = 30021.895139 eV Total energy + Delta-G solvation = -5828.130817 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 24.41 seconds Orbital eigenvalues (eV) -44.44971 -44.30462 -44.25647 -44.16389 -43.64237 -41.18706 -40.23954 -38.68296 -37.69043 -37.20933 -34.80605 -33.52526 -33.34375 -32.69557 -31.48955 -27.41083 -25.18990 -24.30181 -23.97619 -22.56177 -20.75397 -19.83416 -19.24859 -18.99327 -17.81587 -17.69048 -16.89670 -16.60222 -15.98924 -15.82924 -15.67113 -15.47921 -15.37034 -15.31953 -15.09715 -15.09026 -14.83646 -14.44219 -14.32649 -14.31624 -14.22985 -14.13852 -14.07489 -13.97701 -13.81396 -13.74951 -13.69654 -13.68211 -13.58584 -13.42791 -13.31630 -13.22705 -12.81728 -12.71274 -12.54196 -12.37907 -12.01847 -11.99554 -11.71773 -11.47261 -11.45801 -11.42135 -11.05367 -10.68403 -10.15171 -10.04028 -9.05106 -5.33113 -4.86905 -3.45496 -1.28219 -0.94879 -0.87398 1.35782 1.68598 2.33263 2.44742 2.61881 3.03927 3.07097 3.16266 3.27140 3.47809 3.74794 3.91881 4.02669 4.13126 4.20908 4.24451 4.34387 4.36833 4.39295 4.45819 4.62296 4.70801 4.75691 4.77616 4.96795 5.07509 5.11566 5.25783 5.31369 5.39210 5.53785 5.63357 8.15938 8.49195 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.014011 B = 0.004235 C = 0.004079 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1997.948940 B = 6610.201128 C = 6863.081324 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.150 4.150 2 C -0.114 4.114 3 C 0.090 3.910 4 C 0.472 3.528 5 O -0.706 6.706 6 O -0.737 6.737 7 N -0.955 5.955 8 C 0.116 3.884 9 C -0.176 4.176 10 S 2.694 3.306 11 O -0.953 6.953 12 O -0.944 6.944 13 C -0.634 4.634 14 C -0.006 4.006 15 C -0.042 4.042 16 C -0.053 4.053 17 C 0.316 3.684 18 F -0.205 7.205 19 F -0.153 7.153 20 F -0.165 7.165 21 F -0.157 7.157 22 F -0.165 7.165 23 C -0.026 4.026 24 H 0.057 0.943 25 H 0.077 0.923 26 H 0.059 0.941 27 H 0.065 0.935 28 H 0.070 0.930 29 H 0.108 0.892 30 H 0.076 0.924 31 H 0.077 0.923 32 H 0.082 0.918 33 H 0.074 0.926 34 H 0.063 0.937 35 H 0.201 0.799 36 H 0.247 0.753 37 H 0.215 0.785 38 H 0.182 0.818 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -8.584 6.188 3.387 11.110 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 -0.207 4.207 2 C -0.154 4.154 3 C -0.018 4.018 4 C 0.309 3.691 5 O -0.622 6.622 6 O -0.655 6.655 7 N -0.794 5.794 8 C -0.009 4.009 9 C -0.235 4.235 10 S 2.780 3.220 11 O -0.943 6.943 12 O -0.934 6.934 13 C -0.716 4.716 14 C -0.025 4.025 15 C -0.059 4.059 16 C -0.070 4.070 17 C 0.310 3.690 18 F -0.205 7.205 19 F -0.151 7.151 20 F -0.164 7.164 21 F -0.156 7.156 22 F -0.163 7.163 23 C -0.044 4.044 24 H 0.076 0.924 25 H 0.096 0.904 26 H 0.078 0.922 27 H 0.084 0.916 28 H 0.089 0.911 29 H 0.125 0.875 30 H 0.094 0.906 31 H 0.095 0.905 32 H 0.100 0.900 33 H 0.093 0.907 34 H 0.082 0.918 35 H 0.218 0.782 36 H 0.263 0.737 37 H 0.231 0.769 38 H 0.199 0.801 Dipole moment (debyes) X Y Z Total from point charges -9.048 6.299 3.443 11.550 hybrid contribution 1.369 0.765 -1.637 2.267 sum -7.678 7.065 1.805 10.589 Atomic orbital electron populations 1.21906 0.93480 1.03006 1.02323 1.21653 0.97478 0.93725 1.02513 1.22037 0.98537 0.96672 0.84544 1.19208 0.88932 0.76625 0.84291 1.90603 1.66541 1.59509 1.45547 1.90649 1.77066 1.61301 1.36524 1.57081 1.73449 1.36295 1.12566 1.21343 0.99907 0.97711 0.81895 1.22544 0.98524 0.99690 1.02699 1.02285 0.73683 0.72286 0.73725 1.93596 1.70367 1.86263 1.44108 1.93595 1.70434 1.86325 1.43057 1.32039 1.22828 1.21628 0.95104 1.22156 0.90413 0.91871 0.98014 1.22414 0.94162 0.93737 0.95631 1.22677 0.99535 1.01442 0.83327 1.27594 0.98769 0.94722 0.47865 2.00000 1.70830 1.65062 1.84567 1.99917 1.92675 1.58203 1.64332 1.99921 1.84367 1.39965 1.92100 1.99917 1.60423 1.89650 1.65565 1.99921 1.45795 1.78040 1.92565 1.21220 0.91812 0.90857 1.00551 0.92447 0.90422 0.92152 0.91602 0.91132 0.87451 0.90585 0.90496 0.89964 0.90718 0.91841 0.78238 0.73707 0.76884 0.80079 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 486. 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 -0.15 -3.94 8.97 71.98 0.65 -3.30 16 2 C -0.11 -3.91 4.84 30.59 0.15 -3.76 16 3 C 0.09 3.57 2.54 44.24 0.11 3.68 16 4 C 0.47 25.39 7.20 71.23 0.51 25.90 16 5 O -0.71 -41.09 15.40 19.04 0.29 -40.80 16 6 O -0.74 -45.71 18.00 19.05 0.34 -45.37 16 7 N -0.95 -32.90 2.00 -497.30 -1.00 -33.89 16 8 C 0.12 3.89 4.94 86.38 0.43 4.31 16 9 C -0.18 -4.66 8.57 71.98 0.62 -4.04 16 10 S 2.69 80.78 5.64 -56.49 -0.32 80.47 16 11 O -0.95 -30.33 16.09 -128.00 -2.06 -32.39 16 12 O -0.94 -28.60 15.81 -128.00 -2.02 -30.62 16 13 C -0.63 -16.66 5.97 22.27 0.13 -16.53 16 14 C -0.01 -0.12 9.52 22.27 0.21 0.09 16 15 C -0.04 -0.51 10.05 22.27 0.22 -0.29 16 16 C -0.05 -0.91 8.62 22.27 0.19 -0.72 16 17 C 0.32 8.67 4.82 22.27 0.11 8.78 16 18 F -0.20 -9.17 16.66 44.97 0.75 -8.42 16 19 F -0.15 -5.20 15.31 44.97 0.69 -4.51 16 20 F -0.16 -6.82 15.31 44.97 0.69 -6.13 16 21 F -0.16 -5.83 15.32 44.97 0.69 -5.14 16 22 F -0.16 -6.32 15.31 44.97 0.69 -5.63 16 23 C -0.03 -0.73 8.10 22.27 0.18 -0.55 16 24 H 0.06 1.46 5.76 -2.39 -0.01 1.45 16 25 H 0.08 1.65 8.14 -2.38 -0.02 1.64 16 26 H 0.06 1.55 8.14 -2.39 -0.02 1.53 16 27 H 0.07 2.39 8.14 -2.39 -0.02 2.37 16 28 H 0.07 2.38 5.63 -2.39 -0.01 2.37 16 29 H 0.11 3.97 6.84 -2.39 -0.02 3.95 16 30 H 0.08 2.35 7.70 -2.38 -0.02 2.33 16 31 H 0.08 3.05 6.38 -2.39 -0.02 3.03 16 32 H 0.08 1.85 8.14 -2.39 -0.02 1.83 16 33 H 0.07 1.91 4.46 -2.38 -0.01 1.90 16 34 H 0.06 1.61 7.57 -2.39 -0.02 1.59 16 35 H 0.20 3.07 7.62 -2.91 -0.02 3.05 16 36 H 0.25 0.12 8.06 -2.91 -0.02 0.10 16 37 H 0.21 2.53 7.40 -2.91 -0.02 2.51 16 38 H 0.18 5.24 6.96 -2.91 -0.02 5.22 16 Total: -1.00 -85.99 341.93 1.98 -84.00 By element: Atomic # 1 Polarization: 35.13 SS G_CDS: -0.27 Total: 34.86 kcal Atomic # 6 Polarization: 10.06 SS G_CDS: 3.51 Total: 13.57 kcal Atomic # 7 Polarization: -32.90 SS G_CDS: -1.00 Total: -33.89 kcal Atomic # 8 Polarization: -145.72 SS G_CDS: -3.45 Total: -149.17 kcal Atomic # 9 Polarization: -33.34 SS G_CDS: 3.50 Total: -29.84 kcal Atomic # 16 Polarization: 80.78 SS G_CDS: -0.32 Total: 80.47 kcal Total: -85.99 1.98 -84.00 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. REAL300017635151.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 259.627 kcal (2) G-P(sol) polarization free energy of solvation -85.985 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 173.641 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 1.982 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -84.003 kcal (6) G-S(sol) free energy of system = (1) + (5) 175.623 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.41 seconds