Wall clock time and date at job start Fri Jan 17 2020 01:28:53 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= 0 * 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 1.21922 * 1 3 3 O 1.21926 * 119.99776 * 2 1 4 4 C 1.50696 * 120.00167 * 180.02562 * 2 1 3 5 5 C 1.53006 * 115.55194 * 25.58128 * 4 2 1 6 6 N 1.46902 * 109.46626 * 34.27842 * 5 4 2 7 7 H 1.00897 * 109.47364 * 60.00010 * 6 5 4 8 8 H 1.00903 * 109.47361 * 299.99599 * 6 5 4 9 9 C 1.46906 * 109.46900 * 180.02562 * 6 5 4 10 10 C 1.50699 * 109.47140 * 180.02562 * 9 6 5 11 11 C 1.38371 * 119.87540 * 269.72528 * 10 9 6 12 12 C 1.37972 * 120.11662 * 179.76785 * 11 10 9 13 13 C 1.39387 * 119.88172 * 0.53009 * 12 11 10 14 Xx 1.57003 * 120.12679 * 179.70335 * 13 12 11 15 14 O 1.41997 * 120.00143 * 180.02562 * 14 13 12 16 15 O 1.42000 * 119.99300 * 0.02562 * 14 13 12 17 16 C 1.39396 * 119.75527 * 359.72166 * 13 12 11 18 17 C 1.37973 * 119.87481 * 0.02562 * 17 13 12 19 18 C 1.52996 * 117.50157 * 171.25614 * 4 2 1 20 19 C 1.52992 * 60.00271 * 107.51197 * 19 4 2 21 20 H 1.09005 * 117.49662 * 252.51296 * 20 19 4 22 21 C 1.53002 * 117.49890 * 107.49115 * 20 19 4 23 22 F 1.39898 * 109.47110 * 351.37648 * 22 20 19 24 23 F 1.39904 * 109.46872 * 111.37798 * 22 20 19 25 24 F 1.39899 * 109.47206 * 231.37505 * 22 20 19 26 25 H 1.09000 * 109.47050 * 274.28018 * 5 4 2 27 26 H 1.08993 * 109.46955 * 154.28189 * 5 4 2 28 27 H 1.09004 * 109.47040 * 300.00066 * 9 6 5 29 28 H 1.09000 * 109.47033 * 60.00018 * 9 6 5 30 29 H 1.08002 * 119.93941 * 0.02562 * 11 10 9 31 30 H 1.08003 * 120.05778 * 180.23140 * 12 11 10 32 31 H 0.96703 * 113.99637 * 180.02562 * 15 14 13 33 32 H 0.96709 * 113.99557 * 180.02562 * 16 14 13 34 33 H 1.08002 * 120.06314 * 179.97438 * 17 13 12 35 34 H 1.08002 * 119.93574 * 179.97438 * 18 17 13 36 35 H 1.09002 * 117.49970 * 215.00449 * 19 4 2 37 36 H 1.09008 * 117.49328 * 359.97438 * 19 4 2 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 6 1.2245 -2.4989 -0.5972 6 7 0.3749 -2.0405 -1.7044 7 1 0.9500 -1.6145 -2.4156 8 1 -0.2905 -1.3644 -1.3603 9 6 -0.3441 -3.1866 -2.2769 10 6 -1.2152 -2.7165 -3.4132 11 6 -2.5187 -2.3239 -3.1656 12 6 -3.3191 -1.8881 -4.2014 13 6 -2.8160 -1.8542 -5.5009 14 8 -3.2089 -1.3330 -8.0078 15 8 -5.0604 -0.9573 -6.4329 16 6 -1.5037 -2.2558 -5.7453 17 6 -0.7105 -2.6849 -4.7011 18 6 3.4876 -1.2461 -0.2069 19 6 2.9158 -1.5773 1.1730 20 1 2.9913 -0.8124 1.9459 21 6 3.0385 -3.0225 1.6602 22 9 3.5051 -3.8285 0.6163 23 9 3.9374 -3.0790 2.7307 24 9 1.7850 -3.4814 2.0792 25 1 0.6031 -2.9590 0.1712 26 1 1.9431 -3.2292 -0.9688 27 1 0.3743 -3.9173 -2.6485 28 1 -0.9655 -3.6464 -1.5084 29 1 -2.9090 -2.3548 -2.1590 30 1 -4.3353 -1.5784 -4.0065 31 1 -3.8411 -1.0181 -8.6683 32 1 -5.5407 -0.6740 -7.2231 33 1 -1.1089 -2.2319 -6.7503 34 1 0.3063 -2.9966 -4.8895 35 1 3.9511 -2.0577 -0.7677 36 1 3.9391 -0.2633 -0.3426 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 No. of singly occupied orbitals= 1 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=0 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 REAL300018687923.mol2 37 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:28:53 Heat of formation + Delta-G solvation = -32.628308 kcal Electronic energy + Delta-G solvation = -27387.698075 eV Core-core repulsion = 22583.141586 eV Total energy + Delta-G solvation = -4804.556488 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 306.114 amu Computer time = 0.74 seconds Orbital eigenvalues (eV) -51.36135 -48.90129 -48.78139 -42.84405 -41.18876 -39.45364 -37.62965 -34.71197 -33.81536 -33.44493 -33.17740 -32.63226 -29.72695 -28.01628 -27.34571 -24.99893 -24.48770 -23.42709 -22.93712 -20.85777 -20.47037 -19.66730 -19.61683 -19.13266 -18.43847 -18.04409 -17.47581 -17.08915 -16.92648 -16.69399 -15.87130 -15.77934 -15.73449 -15.67225 -15.62210 -15.31404 -15.23107 -15.09615 -14.99021 -14.97072 -14.93765 -14.70730 -14.53466 -14.31741 -14.27614 -13.82013 -13.33147 -12.86219 -12.25707 -11.63486 -11.49241 -11.34487 -11.29229 -11.27825 -10.09687 -9.97949 -9.83462 -9.51967 -6.42328 -3.29899 -1.40564 -0.98503 0.20518 1.31798 1.41182 1.64687 1.77627 2.08623 2.17034 2.42461 2.48235 2.57747 2.60041 2.72097 2.74402 2.78955 2.93743 3.01275 3.09728 3.20589 3.32408 3.36813 3.50159 3.56821 3.68571 3.77328 3.78609 3.90764 3.98349 4.01128 4.29287 4.37207 4.44594 4.54935 4.85362 6.33148 6.51891 8.20685 8.53333 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.519 3.481 3 O -0.631 6.631 4 C -0.211 4.211 5 C 0.038 3.962 6 N -0.500 5.500 7 H 0.422 0.578 8 H 0.442 0.558 9 C 0.046 3.954 10 C -0.149 4.149 11 C -0.045 4.045 12 C -0.105 4.105 13 C 0.329 3.671 14 O -0.650 6.650 15 O -0.643 6.643 16 C -0.108 4.108 17 C -0.053 4.053 18 C -0.119 4.119 19 C -0.185 4.185 20 H 0.158 0.842 21 C 0.481 3.519 22 F -0.185 7.185 23 F -0.170 7.170 24 F -0.179 7.179 25 H 0.134 0.866 26 H 0.125 0.875 27 H 0.141 0.859 28 H 0.145 0.855 29 H 0.174 0.826 30 H 0.180 0.820 31 H 0.342 0.658 32 H 0.343 0.657 33 H 0.179 0.821 34 H 0.171 0.829 35 H 0.113 0.887 36 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 1.600 -12.229 -4.071 12.988 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 -0.596 6.596 2 C 0.351 3.649 3 O -0.541 6.541 4 C -0.214 4.214 5 C -0.085 4.085 6 N -0.006 5.006 7 H 0.252 0.748 8 H 0.291 0.709 9 C -0.076 4.076 10 C -0.150 4.150 11 C -0.063 4.063 12 C -0.123 4.123 13 C 0.316 3.684 14 O -0.479 6.479 15 O -0.473 6.473 16 C -0.125 4.125 17 C -0.071 4.071 18 C -0.155 4.155 19 C -0.205 4.205 20 H 0.176 0.824 21 C 0.427 3.573 22 F -0.167 7.167 23 F -0.152 7.152 24 F -0.160 7.160 25 H 0.152 0.848 26 H 0.143 0.857 27 H 0.159 0.841 28 H 0.163 0.837 29 H 0.191 0.809 30 H 0.197 0.803 31 H 0.178 0.822 32 H 0.179 0.821 33 H 0.196 0.804 34 H 0.188 0.812 35 H 0.131 0.869 36 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 2.239 -12.568 -2.794 13.068 hybrid contribution -1.130 0.441 -1.544 1.963 sum 1.109 -12.126 -4.337 12.926 Atomic orbital electron populations 1.90564 1.16768 1.88552 1.63765 1.17356 0.85790 0.84232 0.77495 1.90857 1.73273 1.31711 1.58218 1.24091 0.94984 1.00925 1.01433 1.23197 0.96672 0.98462 0.90202 1.44652 1.19865 1.18726 1.17389 0.74763 0.70909 1.22404 0.98657 0.88922 0.97633 1.19943 0.95653 1.04861 0.94523 1.21275 0.91355 0.94962 0.98709 1.21707 1.04884 0.99224 0.86468 1.28970 0.78177 0.94669 0.66594 1.93445 1.34788 1.90889 1.28748 1.93452 1.35220 1.91057 1.27525 1.21656 0.89278 0.97989 1.03601 1.21168 1.00130 0.97050 0.88734 1.23403 0.92861 1.05820 0.93431 1.23378 1.07784 0.92886 0.96465 0.82421 1.19693 0.73793 0.88340 0.75517 1.93132 1.88928 1.76448 1.58158 1.93238 1.68129 1.96867 1.56935 1.93194 1.41744 1.90582 1.90524 0.84817 0.85730 0.84080 0.83726 0.80896 0.80251 0.82181 0.82103 0.80362 0.81199 0.86932 0.84879 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 14. 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 -0.68 -5.07 15.20 -20.23 -0.31 -5.38 16 2 C 0.52 3.22 7.21 36.00 0.26 3.48 16 3 O -0.63 -7.67 17.19 -20.23 -0.35 -8.01 16 4 C -0.21 0.37 2.46 -155.66 -0.38 -0.01 16 5 C 0.04 -0.34 4.17 -3.82 -0.02 -0.35 16 6 N -0.50 6.08 1.48 -115.05 -0.17 5.91 16 7 H 0.42 -5.90 8.66 -39.29 -0.34 -6.25 16 8 H 0.44 -3.79 5.72 -39.29 -0.22 -4.02 16 9 C 0.05 -0.72 5.50 -4.97 -0.03 -0.74 16 10 C -0.15 1.86 5.36 -104.53 -0.56 1.30 16 11 C -0.04 0.46 9.68 -39.63 -0.38 0.07 16 12 C -0.11 0.64 9.75 -39.25 -0.38 0.26 16 13 C 0.33 -1.07 9.80 -38.72 -0.38 -1.44 16 14 O -0.65 -3.24 17.25 -57.73 -1.00 -4.24 16 15 O -0.64 -3.36 17.25 -57.73 -1.00 -4.35 16 16 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 17 C -0.05 0.61 9.68 -39.63 -0.38 0.23 16 18 C -0.12 0.29 9.08 -26.74 -0.24 0.05 16 19 C -0.19 0.14 5.60 -90.62 -0.51 -0.37 16 20 H 0.16 0.20 8.14 -51.93 -0.42 -0.23 16 21 C 0.48 -0.75 2.90 37.16 0.11 -0.65 16 22 F -0.19 0.63 14.36 2.25 0.03 0.66 16 23 F -0.17 -0.13 17.32 2.25 0.04 -0.09 16 24 F -0.18 0.26 15.73 2.25 0.04 0.29 16 25 H 0.13 -1.21 6.92 -51.93 -0.36 -1.57 16 26 H 0.12 -1.50 6.68 -51.93 -0.35 -1.85 16 27 H 0.14 -2.59 8.08 -51.93 -0.42 -3.01 16 28 H 0.14 -2.42 8.08 -51.93 -0.42 -2.84 16 29 H 0.17 -2.16 8.06 -52.49 -0.42 -2.59 16 30 H 0.18 -0.93 7.77 -52.48 -0.41 -1.33 16 31 H 0.34 0.94 8.90 45.56 0.41 1.34 16 32 H 0.34 0.98 8.90 45.56 0.41 1.38 16 33 H 0.18 -1.11 7.77 -52.49 -0.41 -1.52 16 34 H 0.17 -2.58 8.06 -52.49 -0.42 -3.01 16 35 H 0.11 -0.65 7.13 -51.93 -0.37 -1.02 16 36 H 0.13 0.00 7.69 -51.92 -0.40 -0.40 16 LS Contribution 323.30 15.07 4.87 4.87 Total: 0.00 -29.80 323.30 -5.27 -35.07 By element: Atomic # 1 Polarization: -22.75 SS G_CDS: -4.15 Total: -26.91 kcal Atomic # 6 Polarization: 5.46 SS G_CDS: -3.28 Total: 2.17 kcal Atomic # 7 Polarization: 6.08 SS G_CDS: -0.17 Total: 5.91 kcal Atomic # 8 Polarization: -19.34 SS G_CDS: -2.65 Total: -21.99 kcal Atomic # 9 Polarization: 0.76 SS G_CDS: 0.11 Total: 0.87 kcal Total LS contribution 4.87 Total: 4.87 kcal Total: -29.80 -5.27 -35.07 kcal The number of atoms in the molecule is 36 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. REAL300018687923.mol2 37 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 2.441 kcal (2) G-P(sol) polarization free energy of solvation -29.796 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -27.356 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.273 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -35.069 kcal (6) G-S(sol) free energy of system = (1) + (5) -32.628 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.74 seconds