Wall clock time and date at job start Mon Jan 13 2020 17:42:27 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 1.21924 * 1 3 3 O 1.21920 * 120.00338 * 2 1 4 4 C 1.50703 * 119.99429 * 179.72083 * 2 1 3 5 5 C 1.54479 * 110.37127 * 248.16382 * 4 2 1 6 6 C 1.54505 * 104.06306 * 142.81128 * 5 4 2 7 7 C 1.54478 * 104.06251 * 0.02562 * 6 5 4 8 8 C 1.50706 * 110.37320 * 217.18834 * 7 6 5 9 9 O 1.21281 * 119.99789 * 114.99737 * 8 7 6 10 10 N 1.34776 * 119.99813 * 294.99736 * 8 7 6 11 11 C 1.39924 * 119.99917 * 175.35694 * 10 8 7 12 12 C 1.38849 * 120.06765 * 35.33689 * 11 10 8 13 13 C 1.38134 * 119.92880 * 180.02562 * 12 11 10 14 14 C 1.38262 * 120.07013 * 0.02562 * 13 12 11 15 15 C 1.38308 * 120.14103 * 0.02562 * 14 13 12 16 Xx 1.80997 * 119.96302 * 179.97438 * 15 14 13 17 16 F 8.82678 * 131.48597 * 176.15235 * 6 1 2 18 17 F 1.61000 * 89.99998 * 314.99608 * 16 15 14 19 18 F 1.61000 * 90.00002 * 134.99608 * 16 15 14 20 19 F 1.61007 * 90.00170 * 44.99853 * 16 15 14 21 20 F 1.60994 * 89.99754 * 224.99649 * 16 15 14 22 21 C 1.38088 * 120.06733 * 359.67026 * 15 14 13 23 22 O 1.44419 * 110.37463 * 3.54799 * 4 2 1 24 23 H 1.09003 * 110.32945 * 125.79822 * 4 2 1 25 24 H 1.09002 * 110.51540 * 261.45732 * 5 4 2 26 25 H 1.09007 * 110.51025 * 24.16989 * 5 4 2 27 26 H 1.09003 * 110.51295 * 118.64572 * 6 5 4 28 27 H 1.09000 * 110.51399 * 241.35505 * 6 5 4 29 28 H 1.08999 * 110.37545 * 94.96474 * 7 6 5 30 29 H 0.96996 * 120.00308 * 355.36174 * 10 8 7 31 30 H 1.07999 * 120.04204 * 359.97438 * 12 11 10 32 31 H 1.08005 * 119.96838 * 180.02562 * 13 12 11 33 32 H 1.08005 * 119.92950 * 179.97438 * 14 13 12 34 33 H 1.08005 * 120.03086 * 180.02562 * 22 15 14 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0064 5 6 2.7080 -1.4951 1.3516 6 6 2.5841 -3.0085 1.6368 7 6 1.7891 -3.5541 0.4298 8 6 0.8400 -4.6375 0.8732 9 8 -0.3576 -4.4688 0.7830 10 7 1.3222 -5.7939 1.3699 11 6 0.4433 -6.7604 1.8714 12 6 -0.7966 -6.9492 1.2756 13 6 -1.6622 -7.9037 1.7734 14 6 -1.2953 -8.6703 2.8640 15 6 -0.0614 -8.4839 3.4603 16 9 0.8392 -10.3870 6.1562 17 9 -1.0409 -9.2551 5.5373 18 9 1.8682 -9.7240 4.2391 19 9 -0.1319 -10.8075 4.1415 20 9 0.9592 -8.1717 5.6348 21 6 0.8109 -7.5356 2.9636 22 8 1.0537 -2.4166 -0.0720 23 1 2.6798 -1.3383 -0.8225 24 1 3.7555 -1.2086 1.2581 25 1 2.2216 -0.9172 2.1376 26 1 3.5703 -3.4703 1.6843 27 1 2.0365 -3.1789 2.5638 28 1 2.4694 -3.9350 -0.3318 29 1 2.2784 -5.9563 1.3798 30 1 -1.0843 -6.3499 0.4245 31 1 -2.6266 -8.0514 1.3102 32 1 -1.9741 -9.4156 3.2515 33 1 1.7745 -7.3909 3.4295 RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300000674687.mol2 34 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 17:42:27 Heat of formation + Delta-G solvation = 164.395779 kcal Electronic energy + Delta-G solvation = -30087.991077 eV Core-core repulsion = 24508.607862 eV Total energy + Delta-G solvation = -5579.383215 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 328.079 amu Computer time = 16.26 seconds Orbital eigenvalues (eV) -44.31416 -44.19347 -44.08994 -44.01277 -43.50956 -42.29438 -40.94547 -39.90505 -38.66517 -36.36054 -35.02682 -33.17220 -32.54463 -31.96081 -30.24017 -26.07188 -24.28093 -23.86811 -22.85460 -21.56532 -20.50924 -19.24885 -18.28670 -17.98309 -17.61730 -17.07523 -16.82058 -16.66364 -15.93678 -15.58102 -15.43999 -15.27093 -15.17239 -15.08476 -14.95672 -14.90351 -14.71563 -14.66774 -14.32895 -14.10862 -14.09755 -14.02839 -13.87010 -13.60814 -13.57580 -13.53798 -13.20881 -13.19248 -12.67319 -12.60163 -12.22711 -12.04339 -11.87358 -11.82409 -11.39301 -11.31719 -10.88252 -10.72970 -10.47811 -10.36685 -9.90838 -9.59413 -5.19213 -4.74484 -3.20357 -0.71384 -0.55771 1.13542 1.32504 1.96553 2.73723 2.80168 2.98286 3.12604 3.22208 3.31466 3.53623 3.62765 3.69456 3.87895 3.96968 4.11943 4.18177 4.31588 4.40949 4.49232 4.65713 4.67680 4.76380 4.79757 4.85934 4.95164 5.11215 5.16977 5.69878 6.06768 6.75215 7.87638 8.24043 Molecular weight = 328.08amu Principal moments of inertia in cm(-1) A = 0.023999 B = 0.002883 C = 0.002748 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1166.439976 B = 9708.914528 C =10186.837644 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.725 6.725 2 C 0.474 3.526 3 O -0.730 6.730 4 C 0.019 3.981 5 C -0.128 4.128 6 C -0.128 4.128 7 C 0.042 3.958 8 C 0.532 3.468 9 O -0.525 6.525 10 N -0.644 5.644 11 C 0.210 3.790 12 C -0.110 4.110 13 C -0.010 4.010 14 C -0.118 4.118 15 C 0.355 3.645 16 F -0.215 7.215 17 F -0.158 7.158 18 F -0.165 7.165 19 F -0.154 7.154 20 F -0.170 7.170 21 C -0.146 4.146 22 O -0.362 6.362 23 H 0.094 0.906 24 H 0.109 0.891 25 H 0.041 0.959 26 H 0.148 0.852 27 H 0.077 0.923 28 H 0.146 0.854 29 H 0.443 0.557 30 H 0.174 0.826 31 H 0.229 0.771 32 H 0.198 0.802 33 H 0.196 0.804 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.306 -25.126 0.944 25.250 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 -0.642 6.642 2 C 0.312 3.688 3 O -0.649 6.649 4 C -0.041 4.041 5 C -0.166 4.166 6 C -0.166 4.166 7 C -0.019 4.019 8 C 0.321 3.679 9 O -0.398 6.398 10 N -0.293 5.293 11 C 0.113 3.887 12 C -0.130 4.130 13 C -0.028 4.028 14 C -0.136 4.136 15 C 0.350 3.650 16 F -0.215 7.215 17 F -0.156 7.156 18 F -0.163 7.163 19 F -0.153 7.153 20 F -0.168 7.168 21 C -0.166 4.166 22 O -0.281 6.281 23 H 0.111 0.889 24 H 0.127 0.873 25 H 0.060 0.940 26 H 0.166 0.834 27 H 0.096 0.904 28 H 0.163 0.837 29 H 0.285 0.715 30 H 0.191 0.809 31 H 0.245 0.755 32 H 0.215 0.785 33 H 0.213 0.787 Dipole moment (debyes) X Y Z Total from point charges 1.065 -24.497 0.723 24.531 hybrid contribution 1.055 -0.431 1.328 1.750 sum 2.120 -24.929 2.051 25.103 Atomic orbital electron populations 1.90617 1.20307 1.91352 1.61928 1.19053 0.86326 0.87990 0.75408 1.90617 1.74379 1.35834 1.64067 1.23962 0.92002 0.88215 0.99923 1.22681 1.01767 0.97548 0.94597 1.23018 1.03217 0.93527 0.96788 1.23310 0.92320 0.87315 0.98945 1.20728 0.89206 0.82059 0.75947 1.90763 1.17569 1.79249 1.52197 1.43258 1.11794 1.14340 1.59936 1.17185 0.92452 0.89997 0.89040 1.22254 0.92385 0.97156 1.01165 1.21848 1.01507 0.89782 0.89636 1.22344 0.93312 1.04087 0.93885 1.27155 0.93203 0.82543 0.62131 2.00000 1.88270 1.66966 1.66215 1.99924 1.64375 1.64713 1.86636 1.99917 1.75311 1.88948 1.52148 1.99919 1.99305 1.66538 1.49527 1.99921 1.95641 1.35843 1.85439 1.21349 1.05565 0.94471 0.95241 1.89384 1.36726 1.17091 1.84868 0.88861 0.87255 0.94011 0.83391 0.90412 0.83694 0.71504 0.80869 0.75485 0.78461 0.78679 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 405. 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 -0.73 -54.44 17.45 24.98 0.44 -54.01 16 2 C 0.47 31.34 7.30 71.24 0.52 31.86 16 3 O -0.73 -51.97 18.00 19.05 0.34 -51.63 16 4 C 0.02 0.86 3.79 30.35 0.11 0.97 16 5 C -0.13 -4.39 6.62 31.61 0.21 -4.18 16 6 C -0.13 -2.64 6.61 31.61 0.21 -2.43 16 7 C 0.04 1.01 3.71 30.35 0.11 1.12 16 8 C 0.53 11.41 6.92 87.66 0.61 12.02 16 9 O -0.52 -16.37 14.00 15.35 0.21 -16.15 16 10 N -0.64 -6.33 5.32 -303.51 -1.61 -7.94 16 11 C 0.21 2.10 6.29 38.15 0.24 2.34 16 12 C -0.11 -0.98 8.70 22.39 0.19 -0.78 16 13 C -0.01 -0.03 10.04 22.25 0.22 0.19 16 14 C -0.12 -0.89 8.62 22.29 0.19 -0.70 16 15 C 0.36 5.21 4.82 22.25 0.11 5.31 16 16 F -0.21 -8.12 16.67 44.97 0.75 -7.37 16 17 F -0.16 -4.51 15.32 44.97 0.69 -3.82 16 18 F -0.16 -4.55 15.29 44.97 0.69 -3.86 16 19 F -0.15 -4.14 15.30 44.97 0.69 -3.45 16 20 F -0.17 -5.08 15.32 44.97 0.69 -4.39 16 21 C -0.15 -1.57 8.54 22.39 0.19 -1.38 16 22 O -0.36 -15.88 10.17 -121.29 -1.23 -17.11 16 23 H 0.09 3.78 8.14 -2.39 -0.02 3.76 16 24 H 0.11 3.04 8.14 -2.39 -0.02 3.03 16 25 H 0.04 1.70 7.87 -2.38 -0.02 1.68 16 26 H 0.15 1.25 8.14 -2.39 -0.02 1.23 16 27 H 0.08 1.62 7.87 -2.39 -0.02 1.60 16 28 H 0.15 2.09 8.14 -2.39 -0.02 2.07 16 29 H 0.44 0.61 8.82 -92.71 -0.82 -0.21 16 30 H 0.17 2.09 6.24 -2.91 -0.02 2.07 16 31 H 0.23 -1.17 8.06 -2.91 -0.02 -1.20 16 32 H 0.20 1.01 7.39 -2.91 -0.02 0.99 16 33 H 0.20 1.73 7.39 -2.91 -0.02 1.71 16 Total: -1.00 -112.20 311.01 3.55 -108.65 By element: Atomic # 1 Polarization: 17.76 SS G_CDS: -1.02 Total: 16.74 kcal Atomic # 6 Polarization: 41.42 SS G_CDS: 2.92 Total: 44.34 kcal Atomic # 7 Polarization: -6.33 SS G_CDS: -1.61 Total: -7.94 kcal Atomic # 8 Polarization: -138.66 SS G_CDS: -0.24 Total: -138.90 kcal Atomic # 9 Polarization: -26.39 SS G_CDS: 3.50 Total: -22.89 kcal Total: -112.20 3.55 -108.65 kcal The number of atoms in the molecule is 33 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. REAL300000674687.mol2 34 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 273.044 kcal (2) G-P(sol) polarization free energy of solvation -112.200 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 160.844 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.552 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -108.648 kcal (6) G-S(sol) free energy of system = (1) + (5) 164.396 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 16.26 seconds