Wall clock time and date at job start Mon Jan 13 2020 18:15:41 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 O 2 2 C 1.21928 * 1 3 3 O 1.21920 * 119.99738 * 2 1 4 4 C 1.50697 * 119.99691 * 179.71997 * 2 1 3 5 5 C 1.53002 * 115.55044 * 291.06532 * 4 2 1 6 6 C 1.50700 * 109.47077 * 303.06195 * 5 4 2 7 7 O 1.21288 * 120.00028 * 4.47387 * 6 5 4 8 8 N 1.34775 * 119.99849 * 184.46552 * 6 5 4 9 9 C 1.39928 * 120.00173 * 176.22091 * 8 6 5 10 10 C 1.38855 * 120.06965 * 35.48232 * 9 8 6 11 11 C 1.38130 * 119.93031 * 180.02562 * 10 9 8 12 12 C 1.38265 * 120.06980 * 0.02562 * 11 10 9 13 13 C 1.38299 * 120.13904 * 359.97438 * 12 11 10 14 Xx 1.80999 * 119.96176 * 180.02562 * 13 12 11 15 14 F 8.97028 * 132.58046 * 83.72797 * 5 1 2 16 15 F 1.60999 * 90.00246 * 314.99902 * 14 13 12 17 16 F 1.61009 * 90.00064 * 134.99729 * 14 13 12 18 17 F 1.61006 * 90.00074 * 44.99907 * 14 13 12 19 18 F 1.60993 * 90.00302 * 224.99748 * 14 13 12 20 19 C 1.38090 * 120.07512 * 359.67537 * 13 12 11 21 20 C 1.52998 * 117.49834 * 76.77900 * 4 2 1 22 21 C 1.52998 * 60.00115 * 107.48674 * 21 4 2 23 22 H 1.08995 * 109.46636 * 63.06114 * 5 4 2 24 23 H 1.08996 * 109.47142 * 183.06549 * 5 4 2 25 24 H 0.97000 * 120.00486 * 356.21732 * 8 6 5 26 25 H 1.08006 * 120.03247 * 359.97438 * 10 9 8 27 26 H 1.07997 * 119.96480 * 179.97438 * 11 10 9 28 27 H 1.08000 * 119.92870 * 179.97438 * 12 11 10 29 28 H 1.07994 * 120.03861 * 180.02562 * 20 13 12 30 29 H 1.08998 * 117.49511 * 214.97611 * 21 4 2 31 30 H 1.08995 * 117.50035 * 359.97438 * 21 4 2 32 31 H 1.09005 * 117.49678 * 252.50700 * 22 21 4 33 32 H 1.09002 * 117.50096 * 107.48943 * 22 21 4 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0064 5 6 1.8729 -2.1184 1.2985 6 6 2.3488 -1.2807 2.4573 7 8 2.6533 -0.1198 2.2817 8 7 2.4358 -1.8214 3.6888 9 6 2.9521 -1.0679 4.7488 10 6 2.7033 0.2963 4.8188 11 6 3.2148 1.0374 5.8662 12 6 3.9743 0.4222 6.8441 13 6 4.2240 -0.9364 6.7773 14 9 6.1026 -2.4491 9.2021 15 9 6.2849 -0.5333 7.9850 16 9 4.1517 -2.9406 8.1361 17 9 4.3984 -0.9393 9.1935 18 9 6.0382 -2.5346 6.9276 19 6 3.7095 -1.6842 5.7367 20 6 2.0571 -2.0785 -1.3110 21 6 3.2934 -1.3621 -0.7640 22 1 0.8363 -2.4119 1.4639 23 1 2.4943 -3.0100 1.2155 24 1 2.1405 -2.7328 3.8403 25 1 2.1111 0.7777 4.0545 26 1 3.0219 2.0986 5.9209 27 1 4.3735 1.0039 7.6619 28 1 3.9044 -2.7451 5.6853 29 1 2.0413 -3.1671 -1.2574 30 1 1.5673 -1.6436 -2.1822 31 1 3.6172 -0.4557 -1.2755 32 1 4.0910 -1.9793 -0.3506 RHF calculation, no. of doubly occupied orbitals= 59 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 SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674714.mol2 33 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 18:15:41 Heat of formation + Delta-G solvation = 234.458075 kcal Electronic energy + Delta-G solvation = -28090.932440 eV Core-core repulsion = 22833.269546 eV Total energy + Delta-G solvation = -5257.662894 eV No. of doubly occupied orbitals = 59 Molecular weight (most abundant/longest-lived isotopes) = 312.080 amu Computer time = 17.50 seconds Orbital eigenvalues (eV) -44.30778 -44.18904 -44.08469 -44.01311 -43.50640 -42.12618 -40.56539 -39.45518 -37.10343 -36.18570 -34.65735 -32.55394 -32.00350 -29.88571 -24.87182 -24.25569 -23.51939 -23.23211 -21.62302 -19.55840 -18.68316 -18.07808 -17.82079 -17.16493 -16.71808 -16.16003 -15.82603 -15.56981 -15.46116 -15.19847 -15.09348 -14.96871 -14.84758 -14.69258 -14.43801 -14.32919 -14.11115 -14.09039 -14.04221 -13.86656 -13.60898 -13.55826 -13.53636 -13.49352 -13.22680 -13.14543 -12.37092 -12.21326 -11.97794 -11.82012 -11.46302 -11.38752 -11.14730 -10.82240 -10.65396 -10.13333 -10.05017 -9.84008 -9.34770 -5.18877 -4.74071 -3.23112 -0.71437 -0.54097 1.38994 1.57854 1.99414 2.78999 2.86061 3.13290 3.26995 3.28615 3.47787 3.61357 3.77528 3.88470 4.08478 4.13655 4.19827 4.39780 4.46783 4.63101 4.70080 4.74833 4.75329 4.88653 4.92127 5.03792 5.20650 5.23681 5.32603 6.16225 6.98153 8.23491 8.61689 Molecular weight = 312.08amu Principal moments of inertia in cm(-1) A = 0.025862 B = 0.003529 C = 0.003356 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1082.392103 B = 7932.469062 C = 8341.150070 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.750 6.750 2 C 0.510 3.490 3 O -0.720 6.720 4 C -0.195 4.195 5 C -0.077 4.077 6 C 0.505 3.495 7 O -0.513 6.513 8 N -0.655 5.655 9 C 0.214 3.786 10 C -0.118 4.118 11 C -0.011 4.011 12 C -0.118 4.118 13 C 0.360 3.640 14 F -0.214 7.214 15 F -0.155 7.155 16 F -0.167 7.167 17 F -0.157 7.157 18 F -0.166 7.166 19 C -0.145 4.145 20 C -0.144 4.144 21 C -0.154 4.154 22 H 0.114 0.886 23 H 0.148 0.852 24 H 0.439 0.561 25 H 0.156 0.844 26 H 0.224 0.776 27 H 0.201 0.799 28 H 0.198 0.802 29 H 0.141 0.859 30 H 0.066 0.934 31 H 0.059 0.941 32 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 4.181 -7.276 11.467 14.209 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 O -0.671 6.671 2 C 0.349 3.651 3 O -0.637 6.637 4 C -0.198 4.198 5 C -0.116 4.116 6 C 0.294 3.706 7 O -0.385 6.385 8 N -0.304 5.304 9 C 0.117 3.883 10 C -0.138 4.138 11 C -0.028 4.028 12 C -0.136 4.136 13 C 0.354 3.646 14 F -0.214 7.214 15 F -0.154 7.154 16 F -0.166 7.166 17 F -0.156 7.156 18 F -0.164 7.164 19 C -0.165 4.165 20 C -0.181 4.181 21 C -0.191 4.191 22 H 0.132 0.868 23 H 0.166 0.834 24 H 0.281 0.719 25 H 0.173 0.827 26 H 0.240 0.760 27 H 0.218 0.782 28 H 0.215 0.785 29 H 0.159 0.841 30 H 0.085 0.915 31 H 0.078 0.922 32 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 4.146 -6.111 11.163 13.385 hybrid contribution 0.599 -0.970 0.839 1.416 sum 4.746 -7.081 12.002 14.721 Atomic orbital electron populations 1.90554 1.20289 1.91506 1.64703 1.18133 0.85152 0.87302 0.74492 1.90558 1.74499 1.36705 1.61889 1.22289 1.02783 1.00193 0.94543 1.21054 1.05032 0.97699 0.87849 1.21542 0.76656 0.88459 0.83905 1.90921 1.45822 1.18186 1.83613 1.43602 1.62109 1.18972 1.05669 1.17245 0.92754 0.90941 0.87343 1.22153 0.99486 0.93019 0.99098 1.21748 0.91616 1.02106 0.87342 1.22263 0.99290 0.88356 1.03698 1.27172 0.88435 0.82410 0.66571 2.00000 1.47320 1.97235 1.76885 1.99923 1.62375 1.79286 1.73843 1.99918 1.29195 1.91365 1.96134 1.99919 1.36671 1.97788 1.81187 1.99920 1.69306 1.98329 1.48874 1.21317 0.98503 1.06333 0.90387 1.22951 1.00441 1.00145 0.94549 1.22811 0.91347 1.01494 1.03453 0.86810 0.83391 0.71923 0.82701 0.75965 0.78179 0.78495 0.84137 0.91507 0.92194 0.85767 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 503. 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 O -0.75 -52.47 18.00 19.03 0.34 -52.13 16 2 C 0.51 32.13 5.93 71.24 0.42 32.56 16 3 O -0.72 -51.19 16.81 24.52 0.41 -50.78 16 4 C -0.20 -8.47 1.75 -52.93 -0.09 -8.56 16 5 C -0.08 -2.25 5.63 29.85 0.17 -2.08 16 6 C 0.51 15.43 7.52 87.66 0.66 16.09 16 7 O -0.51 -21.89 11.63 13.39 0.16 -21.74 16 8 N -0.65 -11.98 5.34 -303.50 -1.62 -13.60 16 9 C 0.21 3.85 6.29 38.15 0.24 4.09 16 10 C -0.12 -2.24 8.69 22.39 0.19 -2.04 16 11 C -0.01 -0.12 10.04 22.25 0.22 0.10 16 12 C -0.12 -1.54 8.62 22.29 0.19 -1.35 16 13 C 0.36 6.95 4.82 22.25 0.11 7.06 16 14 F -0.21 -8.56 16.66 44.97 0.75 -7.81 16 15 F -0.16 -4.85 15.31 44.97 0.69 -4.16 16 16 F -0.17 -5.18 15.30 44.97 0.69 -4.49 16 17 F -0.16 -4.74 15.31 44.97 0.69 -4.05 16 18 F -0.17 -5.33 15.32 44.97 0.69 -4.64 16 19 C -0.15 -2.35 8.54 22.39 0.19 -2.16 16 20 C -0.14 -5.03 9.95 30.59 0.30 -4.72 16 21 C -0.15 -5.76 9.76 30.59 0.30 -5.46 16 22 H 0.11 3.11 8.14 -2.39 -0.02 3.09 16 23 H 0.15 2.53 8.10 -2.39 -0.02 2.51 16 24 H 0.44 4.07 8.82 -92.71 -0.82 3.25 16 25 H 0.16 4.14 6.28 -2.91 -0.02 4.12 16 26 H 0.22 0.78 8.06 -2.91 -0.02 0.76 16 27 H 0.20 1.95 7.39 -2.91 -0.02 1.93 16 28 H 0.20 2.64 7.39 -2.91 -0.02 2.62 16 29 H 0.14 3.35 8.14 -2.39 -0.02 3.33 16 30 H 0.07 2.62 8.14 -2.39 -0.02 2.60 16 31 H 0.06 2.64 8.06 -2.38 -0.02 2.63 16 32 H 0.12 3.49 8.14 -2.39 -0.02 3.47 16 Total: -1.00 -104.25 303.88 4.68 -99.56 By element: Atomic # 1 Polarization: 31.33 SS G_CDS: -1.02 Total: 30.31 kcal Atomic # 6 Polarization: 30.61 SS G_CDS: 2.91 Total: 33.52 kcal Atomic # 7 Polarization: -11.98 SS G_CDS: -1.62 Total: -13.60 kcal Atomic # 8 Polarization: -125.55 SS G_CDS: 0.91 Total: -124.64 kcal Atomic # 9 Polarization: -28.65 SS G_CDS: 3.50 Total: -25.15 kcal Total: -104.25 4.68 -99.56 kcal The number of atoms in the molecule is 32 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. REAL300000674714.mol2 33 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 334.021 kcal (2) G-P(sol) polarization free energy of solvation -104.247 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 229.775 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 4.683 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -99.563 kcal (6) G-S(sol) free energy of system = (1) + (5) 234.458 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 17.50 seconds