Wall clock time and date at job start Thu Jan 16 2020 20:11:55 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 1.53005 * 1 3 3 C 1.52997 * 109.47441 * 2 1 4 4 C 1.52999 * 109.47102 * 185.56123 * 3 2 1 5 5 H 1.09007 * 109.47168 * 54.24235 * 4 3 2 6 6 C 1.53005 * 109.46966 * 174.23984 * 4 3 2 7 7 C 1.50703 * 109.46626 * 185.25119 * 6 4 3 8 8 O 1.21914 * 120.00654 * 6.47974 * 7 6 4 9 9 O 1.21931 * 119.99492 * 186.47940 * 7 6 4 10 10 N 1.46496 * 109.47435 * 294.24252 * 4 3 2 11 11 S 1.65598 * 120.00171 * 102.22648 * 10 4 3 12 12 O 1.42107 * 106.40189 * 176.22257 * 11 10 4 13 13 O 1.42092 * 106.40398 * 309.14476 * 11 10 4 14 14 C 1.76204 * 107.21763 * 62.68651 * 11 10 4 15 15 C 1.38234 * 119.99730 * 273.25763 * 14 11 10 16 16 C 1.38230 * 119.99958 * 179.97438 * 15 14 11 17 17 C 1.38233 * 120.00045 * 359.97438 * 16 15 14 18 Xx 1.81003 * 120.00189 * 179.97438 * 17 16 15 19 18 F 9.89286 * 124.85756 * 32.27840 * 3 1 2 20 19 F 1.61004 * 90.00024 * 134.99697 * 18 17 16 21 20 F 1.60995 * 89.99926 * 315.00083 * 18 17 16 22 21 F 1.60999 * 90.00063 * 224.99671 * 18 17 16 23 22 F 1.61010 * 89.99887 * 44.99989 * 18 17 16 24 23 C 1.38232 * 120.00211 * 359.95193 * 17 16 15 25 24 C 1.38231 * 120.00079 * 92.98492 * 14 11 10 26 25 H 1.08994 * 109.47046 * 179.97438 * 1 2 3 27 26 H 1.09002 * 109.46624 * 300.00076 * 1 2 3 28 27 H 1.08995 * 109.47037 * 59.99324 * 1 2 3 29 28 H 1.08995 * 109.47037 * 120.00676 * 2 1 3 30 29 H 1.09002 * 109.46624 * 239.99924 * 2 1 3 31 30 H 1.09000 * 109.46956 * 305.56470 * 3 2 1 32 31 H 1.08998 * 109.47152 * 65.56072 * 3 2 1 33 32 H 1.08997 * 109.47331 * 305.25106 * 6 4 3 34 33 H 1.08997 * 109.47103 * 65.25436 * 6 4 3 35 34 H 0.97004 * 119.99933 * 282.22577 * 10 4 3 36 35 H 1.08001 * 119.99766 * 359.97438 * 15 14 11 37 36 H 1.07998 * 120.00355 * 179.97438 * 16 15 14 38 37 H 1.08003 * 120.00420 * 180.02562 * 24 17 16 39 38 H 1.08004 * 120.00028 * 0.20754 * 25 14 11 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 3.5637 1.4446 -0.1398 5 1 3.8484 0.8718 -1.0225 6 6 4.0605 2.8845 -0.2841 7 6 5.5438 2.8797 -0.5506 8 8 6.1265 1.8250 -0.7362 9 8 6.1612 3.9307 -0.5806 10 7 4.1642 0.8378 1.0507 11 16 4.7259 -0.7189 0.9928 12 8 5.3202 -0.9784 2.2573 13 8 3.6730 -1.5056 0.4529 14 6 6.0326 -0.7584 -0.1886 15 6 5.7490 -0.9595 -1.5264 16 6 6.7740 -0.9899 -2.4533 17 6 8.0827 -0.8187 -2.0424 18 9 10.6192 -0.8974 -4.3352 19 9 10.0816 0.4426 -2.5732 20 9 8.7683 -2.1609 -3.9389 21 9 10.2826 -1.8058 -2.2759 22 9 8.5674 0.0876 -4.2361 23 6 8.3663 -0.6161 -0.7048 24 6 7.3409 -0.5826 0.2218 25 1 -0.3633 -1.0276 -0.0005 26 1 -0.3632 0.5139 0.8900 27 1 -0.3633 0.5139 -0.8899 28 1 1.8933 -0.5139 0.8899 29 1 1.8933 -0.5139 -0.8900 30 1 1.5977 1.9842 -0.8360 31 1 1.7604 1.9267 0.9356 32 1 3.5437 3.3657 -1.1144 33 1 3.8585 3.4325 0.6362 34 1 4.2329 1.3479 1.8729 35 1 4.7264 -1.0928 -1.8475 36 1 6.5525 -1.1474 -3.4985 37 1 9.3887 -0.4819 -0.3838 38 1 7.5624 -0.4244 1.2669 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 REAL300017276330.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 20:11:55 Heat of formation + Delta-G solvation = 190.141919 kcal Electronic energy + Delta-G solvation = -35502.464200 eV Core-core repulsion = 29674.962952 eV Total energy + Delta-G solvation = -5827.501248 eV No. of doubly occupied orbitals = 67 Molecular weight (most abundant/longest-lived isotopes) = 364.083 amu Computer time = 24.50 seconds Orbital eigenvalues (eV) -43.80953 -41.67756 -40.68679 -40.16053 -40.12483 -40.09208 -40.07086 -39.68098 -38.94750 -38.45070 -37.23039 -34.61081 -32.80033 -32.57419 -32.22474 -28.83029 -24.48971 -24.11658 -23.97515 -22.66293 -22.16744 -21.33602 -19.63477 -19.29204 -19.18247 -19.02278 -18.56854 -17.72251 -16.83201 -16.32673 -16.10593 -15.95550 -15.53949 -15.28607 -15.04817 -14.93110 -14.50729 -14.23193 -14.17384 -13.70076 -13.59875 -13.45912 -13.36984 -13.09502 -12.79844 -12.69957 -12.63374 -12.36943 -12.16993 -12.11771 -11.70772 -11.39111 -11.26286 -11.23675 -11.04784 -10.99501 -10.71512 -10.57809 -10.53041 -10.33073 -10.11435 -10.02340 -9.81916 -9.68832 -9.32200 -8.70026 -8.58041 -5.80104 -2.85587 -1.23602 -0.97790 -0.55474 -0.28964 -0.16289 0.77705 1.41229 1.99855 2.09965 2.39299 2.87670 3.11950 3.25578 3.31711 3.35742 3.53447 3.64265 3.71253 3.78437 3.97773 4.04190 4.16142 4.29366 4.36671 4.40786 4.44678 4.57428 4.62174 4.65850 4.91816 5.01849 5.06149 5.32444 5.45886 5.49027 5.56958 5.57554 5.75915 Molecular weight = 364.08amu Principal moments of inertia in cm(-1) A = 0.013422 B = 0.004023 C = 0.003749 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2085.558618 B = 6958.525947 C = 7466.041270 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.154 4.154 2 C -0.150 4.150 3 C -0.080 4.080 4 C 0.099 3.901 5 H 0.153 0.847 6 C 0.017 3.983 7 C 0.524 3.476 8 O -0.242 6.242 9 O -0.193 6.193 10 N -1.015 6.015 11 S 2.736 3.264 12 O -0.946 6.946 13 O -0.917 6.917 14 C -0.705 4.705 15 C 0.043 3.957 16 C -0.175 4.175 17 C 0.477 3.523 18 F -0.280 7.280 19 F -0.596 7.596 20 F -0.594 7.594 21 F -0.594 7.594 22 F -0.588 7.588 23 C -0.183 4.183 24 C 0.041 3.959 25 H 0.042 0.958 26 H 0.070 0.930 27 H 0.069 0.931 28 H 0.074 0.926 29 H 0.077 0.923 30 H 0.155 0.845 31 H 0.148 0.852 32 H 0.266 0.734 33 H 0.272 0.728 34 H 0.461 0.539 35 H 0.232 0.768 36 H 0.130 0.870 37 H 0.116 0.884 38 H 0.209 0.791 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -54.450 24.740 31.797 67.734 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 -0.212 4.212 2 C -0.188 4.188 3 C -0.118 4.118 4 C -0.012 4.012 5 H 0.170 0.830 6 C -0.023 4.023 7 C 0.334 3.666 8 O -0.136 6.136 9 O -0.089 6.089 10 N -0.792 5.792 11 S 2.818 3.182 12 O -0.935 6.935 13 O -0.907 6.907 14 C -0.784 4.784 15 C 0.025 3.975 16 C -0.194 4.194 17 C 0.467 3.533 18 F -0.280 7.280 19 F -0.593 7.593 20 F -0.590 7.590 21 F -0.591 7.591 22 F -0.586 7.586 23 C -0.202 4.202 24 C 0.023 3.977 25 H 0.061 0.939 26 H 0.089 0.911 27 H 0.088 0.912 28 H 0.093 0.907 29 H 0.096 0.904 30 H 0.173 0.827 31 H 0.166 0.834 32 H 0.281 0.719 33 H 0.288 0.712 34 H 0.306 0.694 35 H 0.249 0.751 36 H 0.148 0.852 37 H 0.134 0.866 38 H 0.226 0.774 Dipole moment (debyes) X Y Z Total from point charges -54.010 24.003 31.915 67.170 hybrid contribution 3.849 -0.303 -2.223 4.455 sum -50.161 23.699 29.692 62.924 Atomic orbital electron populations 1.21818 0.94212 1.01908 1.03226 1.22180 0.96297 0.95110 1.05216 1.23003 0.77971 0.99835 1.11000 1.23638 0.94216 0.93293 0.90100 0.83002 1.28706 0.52034 1.03043 1.18525 1.23474 0.83504 0.87912 0.71754 1.91715 1.19098 1.40967 1.61812 1.91498 1.09745 1.41164 1.66529 1.56622 1.64830 1.35771 1.22002 1.01532 0.71823 0.73196 0.71668 1.93672 1.78123 1.82497 1.39239 1.93722 1.51522 1.65546 1.79875 1.31608 1.14687 1.19781 1.12313 1.21354 0.98576 0.89465 0.88098 1.21869 0.88232 1.04773 1.04545 1.25625 0.66210 0.90163 0.71322 1.99919 1.82813 1.89634 1.55663 1.99875 1.94793 1.84482 1.80141 1.99884 1.97512 1.76729 1.84849 1.99894 1.90557 1.98620 1.70061 1.99892 1.90863 1.73577 1.94236 1.21719 1.03522 1.05798 0.89183 1.21128 0.87796 0.89960 0.98853 0.93911 0.91086 0.91169 0.90735 0.90403 0.82688 0.83398 0.71853 0.71245 0.69402 0.75145 0.85208 0.86635 0.77398 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 490. 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 1.61 9.91 71.98 0.71 2.33 16 2 C -0.15 2.00 4.37 30.59 0.13 2.14 16 3 C -0.08 2.24 4.88 30.59 0.15 2.39 16 4 C 0.10 -2.41 1.83 44.99 0.08 -2.33 16 5 H 0.15 -3.22 6.43 -2.38 -0.02 -3.24 16 6 C 0.02 -0.57 5.43 29.85 0.16 -0.41 16 7 C 0.52 -5.83 7.87 71.24 0.56 -5.27 16 8 O -0.24 -1.31 12.16 19.08 0.23 -1.08 16 9 O -0.19 0.74 18.00 19.02 0.34 1.08 16 10 N -1.01 17.88 4.38 -169.38 -0.74 17.14 16 11 S 2.74 3.96 5.55 -56.49 -0.31 3.65 16 12 O -0.95 -8.14 17.21 -128.00 -2.20 -10.34 16 13 O -0.92 -3.11 13.29 -128.00 -1.70 -4.81 16 14 C -0.70 -13.17 3.68 22.27 0.08 -13.09 16 15 C 0.04 1.08 7.95 22.27 0.18 1.25 16 16 C -0.18 -9.36 8.62 22.27 0.19 -9.17 16 17 C 0.48 34.84 4.82 22.27 0.11 34.95 16 18 F -0.28 -33.45 16.66 44.97 0.75 -32.70 16 19 F -0.60 -64.47 15.31 44.97 0.69 -63.78 16 20 F -0.59 -65.45 15.31 44.97 0.69 -64.77 16 21 F -0.59 -66.26 15.31 44.97 0.69 -65.57 16 22 F -0.59 -62.46 15.32 44.97 0.69 -61.77 16 23 C -0.18 -10.49 8.62 22.27 0.19 -10.30 16 24 C 0.04 1.24 8.56 22.27 0.19 1.43 16 25 H 0.04 -0.17 8.14 -2.39 -0.02 -0.19 16 26 H 0.07 -0.92 8.14 -2.39 -0.02 -0.94 16 27 H 0.07 -0.85 8.14 -2.39 -0.02 -0.87 16 28 H 0.07 -0.75 6.04 -2.39 -0.01 -0.76 16 29 H 0.08 -0.76 7.71 -2.39 -0.02 -0.77 16 30 H 0.16 -5.34 8.14 -2.39 -0.02 -5.35 16 31 H 0.15 -5.18 8.14 -2.39 -0.02 -5.20 16 32 H 0.27 -11.52 8.14 -2.39 -0.02 -11.54 16 33 H 0.27 -12.56 8.14 -2.39 -0.02 -12.57 16 34 H 0.46 -12.53 8.91 -96.74 -0.86 -13.39 16 35 H 0.23 1.91 7.48 -2.91 -0.02 1.89 16 36 H 0.13 7.98 7.40 -2.91 -0.02 7.96 16 37 H 0.12 7.78 7.40 -2.91 -0.02 7.76 16 38 H 0.21 3.86 7.55 -2.91 -0.02 3.84 16 Total: -1.00 -313.12 340.97 0.73 -312.40 By element: Atomic # 1 Polarization: -32.24 SS G_CDS: -1.13 Total: -33.37 kcal Atomic # 6 Polarization: 1.18 SS G_CDS: 2.74 Total: 3.92 kcal Atomic # 7 Polarization: 17.88 SS G_CDS: -0.74 Total: 17.14 kcal Atomic # 8 Polarization: -11.83 SS G_CDS: -3.33 Total: -15.16 kcal Atomic # 9 Polarization: -292.08 SS G_CDS: 3.50 Total: -288.58 kcal Atomic # 16 Polarization: 3.96 SS G_CDS: -0.31 Total: 3.65 kcal Total: -313.12 0.73 -312.40 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. REAL300017276330.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 502.540 kcal (2) G-P(sol) polarization free energy of solvation -313.125 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 189.415 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 0.727 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -312.398 kcal (6) G-S(sol) free energy of system = (1) + (5) 190.142 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 24.50 seconds