Wall clock time and date at job start Mon Jan 13 2020 18:31:07 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= -2 * 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 O 2 2 C 1.21931 * 1 3 3 O 1.21915 * 119.99665 * 2 1 4 4 C 1.50736 * 120.00140 * 179.72542 * 2 1 3 5 5 C 1.52669 * 109.46103 * 29.53902 * 4 2 1 6 6 C 1.52483 * 110.34363 * 181.74136 * 5 4 2 7 Xx 1.80652 * 110.37055 * 290.56058 * 6 5 4 8 7 H 5.51441 * 125.99808 * 215.16867 * 2 1 3 9 8 O 1.40382 * 89.78698 * 185.08704 * 7 6 5 10 9 N 1.75017 * 89.86263 * 305.08939 * 7 6 5 11 10 C 1.34780 * 119.99951 * 179.97438 * 10 7 6 12 11 O 1.21359 * 119.99985 * 0.02562 * 11 10 7 13 12 C 1.49296 * 120.00010 * 179.97438 * 11 10 7 14 13 O 1.21355 * 119.99758 * 354.84781 * 13 11 10 15 14 C 1.47391 * 119.99983 * 174.84356 * 13 11 10 16 15 C 1.39893 * 120.17432 * 5.86951 * 15 13 11 17 16 C 1.37871 * 119.82422 * 180.02562 * 16 15 13 18 17 C 1.38429 * 120.17309 * 0.02562 * 17 16 15 19 18 C 1.38465 * 120.35131 * 359.97438 * 18 17 16 20 19 C 1.37830 * 120.17662 * 359.67847 * 19 18 17 21 20 C 1.50702 * 120.09208 * 180.02562 * 20 19 18 22 21 F 1.39904 * 109.46792 * 359.97438 * 21 20 19 23 22 F 1.39897 * 109.47419 * 119.99817 * 21 20 19 24 23 F 1.39901 * 109.47294 * 239.99923 * 21 20 19 25 24 C 1.80716 * 91.24173 * 65.08866 * 7 6 5 26 25 C 1.52651 * 110.06411 * 294.44976 * 25 7 6 27 26 H 1.09076 * 109.32737 * 269.70646 * 4 2 1 28 27 H 1.09122 * 109.35377 * 302.08003 * 5 4 2 29 28 H 1.09139 * 109.34049 * 61.42918 * 5 4 2 30 29 H 1.09145 * 109.34224 * 50.87666 * 6 5 4 31 30 H 1.09134 * 109.35494 * 170.22332 * 6 5 4 32 31 H 1.08003 * 120.09007 * 359.97322 * 16 15 13 33 32 H 1.08003 * 119.91511 * 180.02562 * 17 16 15 34 33 H 1.08005 * 119.82257 * 179.97438 * 18 17 16 35 34 H 1.08004 * 119.91355 * 179.97438 * 19 18 17 36 35 H 1.09049 * 109.39401 * 54.62347 * 25 7 6 37 36 H 1.09065 * 109.38313 * 174.29362 * 25 7 6 38 37 H 1.09040 * 109.37601 * 310.20411 * 26 25 7 39 38 H 1.09046 * 109.36731 * 190.48237 * 26 25 7 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 1.9730 -1.3054 0.0063 5 6 1.1428 -2.3755 -0.6983 6 6 1.8684 -3.7162 -0.6658 7 1 4.4605 -3.6470 -2.5697 8 8 3.5463 -5.0319 -1.4837 9 7 2.3284 -3.1665 -3.0736 10 6 2.8854 -2.9406 -4.2800 11 8 4.0807 -3.0844 -4.4330 12 6 2.0317 -2.5145 -5.4283 13 8 0.8260 -2.4619 -5.3013 14 6 2.6534 -2.1577 -6.7162 15 6 4.0282 -2.3335 -6.9060 16 6 4.6023 -1.9968 -8.1134 17 6 3.8221 -1.4856 -9.1363 18 6 2.4606 -1.3087 -8.9563 19 6 1.8705 -1.6471 -7.7576 20 6 0.3885 -1.4542 -7.5639 21 9 -0.1690 -0.9219 -8.7315 22 9 -0.2093 -2.6871 -7.2813 23 9 0.1679 -0.5741 -6.4991 24 6 4.1053 -2.4249 -0.6686 25 6 3.3075 -1.1243 -0.7151 26 1 2.1581 -1.6104 1.0370 27 1 0.1786 -2.4736 -0.1968 28 1 0.9765 -2.0793 -1.7355 29 1 2.1735 -3.9373 0.3586 30 1 1.1945 -4.5007 -1.0142 31 1 4.6385 -2.7310 -6.1085 32 1 5.6635 -2.1323 -8.2617 33 1 4.2778 -1.2234 -10.0797 34 1 1.8587 -0.9089 -9.7590 35 1 4.1370 -2.7929 0.3575 36 1 5.1221 -2.2376 -1.0157 37 1 3.1232 -0.8499 -1.7542 38 1 3.8778 -0.3326 -0.2282 RHF calculation, no. of doubly occupied orbitals= 66 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. CHARGE=-2 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 REAL300005729671.mol2 39 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 18:31:07 Heat of formation + Delta-G solvation = 4.649051 kcal Electronic energy + Delta-G solvation = -33240.087284 eV Core-core repulsion = 27875.668530 eV Total energy + Delta-G solvation = -5364.418754 eV No. of doubly occupied orbitals = 66 Molecular weight (most abundant/longest-lived isotopes) = 345.105 amu Computer time = 4.81 seconds Orbital eigenvalues (eV) -48.97294 -46.56558 -46.28376 -39.00724 -37.12594 -36.17377 -35.55309 -32.69259 -31.11369 -30.95543 -30.43173 -27.80525 -27.55840 -25.39993 -25.06526 -23.94439 -23.49874 -21.61144 -20.36191 -18.96230 -18.19962 -17.65841 -17.23218 -17.14780 -16.75847 -16.03386 -15.38306 -14.54849 -14.14782 -13.77437 -13.51986 -13.18787 -13.04596 -13.01973 -12.99776 -12.70165 -12.53865 -12.47920 -12.39575 -11.99491 -11.85946 -11.73354 -11.33004 -11.13624 -11.00295 -10.76483 -10.56784 -10.39564 -10.03244 -9.69275 -9.39768 -9.23448 -8.75426 -8.41647 -8.23631 -8.14851 -8.06246 -6.95733 -6.32717 -6.23223 -6.16048 -5.98089 -5.80575 -5.58949 -4.29496 -3.84023 1.38836 1.68485 1.98003 3.28593 3.51118 3.73389 4.09752 4.44762 4.77076 5.15037 5.31364 5.56806 5.63628 5.68901 5.77345 5.93420 6.27604 6.36572 6.52049 6.82235 6.85058 6.94521 7.20481 7.25092 7.39288 7.55760 7.58821 7.71408 7.80818 7.98701 8.02444 8.22357 8.25836 8.41549 8.55056 8.57251 8.73604 8.75205 8.85588 9.07797 9.52698 10.45244 11.84637 12.28976 Molecular weight = 345.11amu Principal moments of inertia in cm(-1) A = 0.011864 B = 0.003950 C = 0.003481 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2359.602884 B = 7086.613564 C = 8042.835560 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.707 6.707 2 C 0.497 3.503 3 O -0.713 6.713 4 C -0.146 4.146 5 C -0.080 4.080 6 C -0.008 4.008 7 H 0.220 0.780 8 O -0.729 6.729 9 N -0.334 5.334 10 C 0.324 3.676 11 O -0.610 6.610 12 C 0.385 3.615 13 O -0.419 6.419 14 C -0.102 4.102 15 C -0.065 4.065 16 C -0.115 4.115 17 C -0.105 4.105 18 C -0.101 4.101 19 C -0.141 4.141 20 C 0.511 3.489 21 F -0.190 7.190 22 F -0.165 7.165 23 F -0.164 7.164 24 C -0.003 4.003 25 C -0.101 4.101 26 H 0.049 0.951 27 H 0.061 0.939 28 H 0.072 0.928 29 H 0.011 0.989 30 H 0.036 0.964 31 H 0.193 0.807 32 H 0.133 0.867 33 H 0.130 0.870 34 H 0.136 0.864 35 H 0.052 0.948 36 H 0.051 0.949 37 H 0.063 0.937 38 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.001 -0.092 -27.327 27.781 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 -0.623 6.623 2 C 0.334 3.666 3 O -0.631 6.631 4 C -0.167 4.167 5 C -0.117 4.117 6 C -0.066 4.066 7 H 0.177 0.823 8 O -0.674 6.674 9 N -0.164 5.164 10 C 0.095 3.905 11 O -0.507 6.507 12 C 0.255 3.745 13 O -0.289 6.289 14 C -0.104 4.104 15 C -0.082 4.082 16 C -0.133 4.133 17 C -0.123 4.123 18 C -0.119 4.119 19 C -0.143 4.143 20 C 0.456 3.544 21 F -0.172 7.172 22 F -0.146 7.146 23 F -0.145 7.145 24 C -0.070 4.070 25 C -0.138 4.138 26 H 0.068 0.932 27 H 0.078 0.922 28 H 0.090 0.910 29 H 0.029 0.971 30 H 0.054 0.946 31 H 0.210 0.790 32 H 0.151 0.849 33 H 0.148 0.852 34 H 0.154 0.846 35 H 0.071 0.929 36 H 0.069 0.931 37 H 0.082 0.918 38 H 0.090 0.910 Dipole moment (debyes) X Y Z Total from point charges 3.893 -0.293 -26.797 27.080 hybrid contribution 0.214 -0.108 -0.489 0.544 sum 4.107 -0.402 -27.286 27.596 Atomic orbital electron populations 1.90538 1.18446 1.90805 1.62535 1.18348 0.86167 0.86580 0.75542 1.90514 1.74204 1.35166 1.63178 1.22101 0.96455 1.00528 0.97589 1.21179 0.95602 0.93693 1.01238 1.28754 0.92349 0.92941 0.92518 0.82300 1.99531 1.30192 1.77797 1.59869 1.89240 0.85042 1.42909 0.99179 1.22991 0.90581 0.86118 0.90856 1.90278 1.13842 1.63058 1.83504 1.23475 0.89220 0.74057 0.87711 1.90575 1.16633 1.38149 1.83525 1.20620 0.95354 1.00324 0.94083 1.23187 0.93905 0.92461 0.98650 1.21519 1.00426 0.98095 0.93275 1.21321 0.93105 0.98514 0.99328 1.20810 0.95704 0.99728 0.95681 1.20346 0.91773 1.05280 0.96865 1.18083 0.87756 0.74935 0.73585 1.93094 1.87529 1.86927 1.49657 1.93230 1.85373 1.42704 1.93308 1.93274 1.95508 1.69092 1.56591 1.30647 0.93617 0.88866 0.93830 1.21380 0.96779 0.94679 1.00945 0.93247 0.92160 0.90966 0.97053 0.94603 0.79041 0.84907 0.85245 0.84642 0.92926 0.93087 0.91812 0.90968 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 81. 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 -0.71 -35.49 17.01 -20.24 -0.34 -35.84 16 2 C 0.50 23.80 7.55 36.02 0.27 24.07 16 3 O -0.71 -35.24 17.02 -20.22 -0.34 -35.59 16 4 C -0.15 -6.18 2.57 -92.04 -0.24 -6.42 16 5 C -0.08 -3.36 4.59 -27.17 -0.12 -3.49 16 6 C -0.01 -0.31 4.77 36.89 0.18 -0.13 16 7 H 0.22 9.13 7.52 56.52 0.42 9.55 16 8 O -0.73 -33.54 18.81 -35.23 -0.66 -34.21 16 9 N -0.33 -13.88 10.68 30.87 0.33 -13.55 16 10 C 0.32 12.53 8.01 -11.66 -0.09 12.43 16 11 O -0.61 -22.93 11.83 5.49 0.06 -22.87 16 12 C 0.38 13.61 6.97 -31.26 -0.22 13.40 16 13 O -0.42 -15.49 11.94 5.49 0.07 -15.43 16 14 C -0.10 -3.07 5.85 -104.92 -0.61 -3.68 16 15 C -0.06 -1.77 9.31 -39.10 -0.36 -2.13 16 16 C -0.12 -2.52 10.03 -39.65 -0.40 -2.92 16 17 C -0.10 -2.10 10.04 -39.43 -0.40 -2.49 16 18 C -0.10 -2.25 9.42 -39.65 -0.37 -2.63 16 19 C -0.14 -3.82 5.41 -104.14 -0.56 -4.38 16 20 C 0.51 14.44 2.78 36.01 0.10 14.54 16 21 F -0.19 -4.69 15.97 2.25 0.04 -4.66 16 22 F -0.17 -4.95 14.88 2.25 0.03 -4.92 16 23 F -0.16 -5.15 15.18 2.25 0.03 -5.12 16 24 C 0.00 -0.09 7.28 36.98 0.27 0.18 16 25 C -0.10 -3.99 5.03 -27.03 -0.14 -4.13 16 26 H 0.05 2.00 8.15 -51.89 -0.42 1.58 16 27 H 0.06 2.54 7.78 -51.86 -0.40 2.13 16 28 H 0.07 3.19 6.44 -51.85 -0.33 2.86 16 29 H 0.01 0.44 7.86 -51.85 -0.41 0.04 16 30 H 0.04 1.50 8.15 -51.85 -0.42 1.08 16 31 H 0.19 5.66 4.84 -52.52 -0.25 5.41 16 32 H 0.13 2.44 8.06 -52.48 -0.42 2.02 16 33 H 0.13 2.04 8.06 -52.48 -0.42 1.62 16 34 H 0.14 2.62 7.15 -52.48 -0.38 2.25 16 35 H 0.05 1.90 7.84 -51.90 -0.41 1.49 16 36 H 0.05 1.74 8.06 -51.89 -0.42 1.32 16 37 H 0.06 2.64 8.15 -51.91 -0.42 2.22 16 38 H 0.07 2.79 7.76 -51.90 -0.40 2.39 16 LS Contribution 338.75 15.07 5.10 5.10 Total: -2.00 -95.83 338.75 -3.07 -98.90 By element: Atomic # 1 Polarization: 40.64 SS G_CDS: -4.69 Total: 35.95 kcal Atomic # 6 Polarization: 34.91 SS G_CDS: -2.70 Total: 32.22 kcal Atomic # 7 Polarization: -13.88 SS G_CDS: 0.33 Total: -13.55 kcal Atomic # 8 Polarization: -142.70 SS G_CDS: -1.22 Total: -143.92 kcal Atomic # 9 Polarization: -14.80 SS G_CDS: 0.10 Total: -14.69 kcal Total LS contribution 5.10 Total: 5.10 kcal Total: -95.83 -3.07 -98.90 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. REAL300005729671.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 103.548 kcal (2) G-P(sol) polarization free energy of solvation -95.826 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 7.722 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -3.073 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.899 kcal (6) G-S(sol) free energy of system = (1) + (5) 4.649 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.81 seconds