Wall clock time and date at job start Thu Jan 16 2020 23:16:30 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 1.21918 * 1 3 3 O 1.21924 * 119.99728 * 2 1 4 4 C 1.50694 * 120.00127 * 180.02562 * 2 1 3 5 5 N 1.46905 * 109.47010 * 150.00181 * 4 2 1 6 6 H 1.00904 * 109.47047 * 174.99945 * 5 4 2 7 7 H 1.00897 * 109.47196 * 54.99734 * 5 4 2 8 8 C 1.46902 * 109.47071 * 294.99666 * 5 4 2 9 9 C 1.50696 * 109.47055 * 179.97438 * 8 5 4 10 10 C 1.38372 * 119.87624 * 90.00103 * 9 8 5 11 11 C 1.37974 * 120.12217 * 179.97438 * 10 9 8 12 12 C 1.39386 * 119.87591 * 0.02562 * 11 10 9 13 Xx 1.57007 * 120.11998 * 179.97438 * 12 11 10 14 13 O 1.41999 * 120.00120 * 0.02562 * 13 12 11 15 14 O 1.42000 * 119.99657 * 179.97438 * 13 12 11 16 15 C 1.39393 * 119.76082 * 0.25305 * 12 11 10 17 16 C 1.37971 * 119.86936 * 359.51307 * 16 12 11 18 17 C 1.50699 * 109.47238 * 269.99673 * 4 2 1 19 18 C 1.38217 * 119.96591 * 99.99653 * 18 4 2 20 19 C 1.38248 * 120.07515 * 179.97438 * 19 18 4 21 20 C 1.38371 * 119.99833 * 0.02562 * 20 19 18 22 21 F 1.35101 * 120.03616 * 179.97438 * 21 20 19 23 22 C 1.38690 * 119.93218 * 0.02562 * 21 20 19 24 23 F 1.35101 * 120.03925 * 179.97438 * 23 21 20 25 24 C 1.38263 * 119.96789 * 279.72959 * 18 4 2 26 25 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 27 26 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 28 27 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 29 28 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 30 29 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 31 30 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 32 31 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 33 32 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 34 33 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 35 34 H 1.07998 * 119.95910 * 359.97438 * 19 18 4 36 35 H 1.08000 * 120.00189 * 180.02562 * 20 19 18 37 36 H 1.07998 * 119.99574 * 359.97438 * 25 18 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3050 -0.0006 5 7 3.2563 -1.1290 -0.6930 6 1 3.7960 -1.9787 -0.6222 7 1 3.7668 -0.3699 -0.2673 8 6 3.0111 -0.8213 -2.1083 9 6 4.3278 -0.6401 -2.8185 10 6 4.9519 -1.7287 -3.4018 11 6 6.1573 -1.5684 -4.0537 12 6 6.7466 -0.3072 -4.1236 13 8 8.7609 -1.2337 -5.4634 14 8 8.7162 1.1677 -4.9335 15 6 6.1164 0.7849 -3.5292 16 6 4.9088 0.6140 -2.8840 17 6 2.2239 -1.7407 1.4200 18 6 1.4158 -2.6996 2.0012 19 6 1.6446 -3.1013 3.3041 20 6 2.6833 -2.5429 4.0280 21 9 2.9072 -2.9345 5.3015 22 6 3.4936 -1.5799 3.4452 23 9 4.5080 -1.0329 4.1502 24 6 3.2660 -1.1848 2.1388 25 1 1.3838 -2.0645 -0.5147 26 1 2.4281 0.0966 -2.1848 27 1 2.4596 -1.6413 -2.5681 28 1 4.4942 -2.7054 -3.3474 29 1 6.6437 -2.4188 -4.5082 30 1 9.5995 -1.0195 -5.8944 31 1 9.5586 1.1845 -5.4081 32 1 6.5706 1.7635 -3.5768 33 1 4.4177 1.4601 -2.4263 34 1 0.6047 -3.1355 1.4369 35 1 1.0127 -3.8509 3.7570 36 1 3.8997 -0.4391 1.6820 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 REAL300018072066.mol2 37 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 23:16:30 Heat of formation + Delta-G solvation = 34.649287 kcal Electronic energy + Delta-G solvation = -26705.458331 eV Core-core repulsion = 22144.132392 eV Total energy + Delta-G solvation = -4561.325939 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 310.107 amu Computer time = 3.23 seconds Orbital eigenvalues (eV) -50.71573 -49.78856 -43.18694 -41.34814 -39.80061 -38.68515 -34.79006 -34.44877 -33.43202 -33.21350 -32.63834 -32.42636 -32.25558 -28.55570 -27.60184 -24.98166 -24.71447 -23.96960 -23.22178 -21.60494 -20.04315 -19.93915 -19.08332 -18.66262 -18.20420 -17.75854 -17.55478 -17.42047 -17.33812 -16.89527 -16.29816 -16.17697 -15.98879 -15.81378 -15.73218 -15.71625 -15.44268 -15.17638 -15.08267 -14.97584 -14.56902 -14.46250 -14.27568 -14.09456 -13.58540 -13.37188 -13.27683 -12.73669 -11.49622 -11.34527 -11.29944 -11.27921 -10.66996 -10.34638 -10.11216 -10.10508 -9.94452 -9.54822 -6.43589 -3.30565 -1.39919 -0.98568 -0.69754 -0.47673 0.26993 1.31179 1.74298 1.75881 2.10303 2.27287 2.33929 2.47719 2.53353 2.62949 2.75613 2.79889 2.85700 2.96450 3.09659 3.23506 3.35189 3.41816 3.53764 3.59094 3.65014 3.72403 3.75680 3.80135 3.85182 4.05523 4.16607 4.27060 4.29899 4.39408 4.42994 4.55169 4.69873 5.26471 6.32106 6.50822 8.03684 8.27115 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.623 6.623 2 C 0.496 3.504 3 O -0.658 6.658 4 C -0.005 4.005 5 N -0.487 5.487 6 H 0.414 0.586 7 H 0.429 0.571 8 C 0.047 3.953 9 C -0.145 4.145 10 C -0.054 4.054 11 C -0.109 4.109 12 C 0.328 3.672 13 O -0.653 6.653 14 O -0.645 6.645 15 C -0.106 4.106 16 C -0.045 4.045 17 C -0.089 4.089 18 C -0.067 4.067 19 C -0.116 4.116 20 C 0.083 3.917 21 F -0.120 7.120 22 C 0.080 3.920 23 F -0.120 7.120 24 C -0.126 4.126 25 H 0.148 0.852 26 H 0.156 0.844 27 H 0.143 0.857 28 H 0.171 0.829 29 H 0.179 0.821 30 H 0.341 0.659 31 H 0.342 0.658 32 H 0.180 0.820 33 H 0.179 0.821 34 H 0.152 0.848 35 H 0.157 0.843 36 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.459 -9.121 -3.326 10.015 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 -0.532 6.532 2 C 0.324 3.676 3 O -0.573 6.573 4 C -0.111 4.111 5 N 0.020 4.980 6 H 0.244 0.756 7 H 0.264 0.736 8 C -0.074 4.074 9 C -0.146 4.146 10 C -0.072 4.072 11 C -0.127 4.127 12 C 0.315 3.685 13 O -0.482 6.482 14 O -0.474 6.474 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.091 4.091 18 C -0.086 4.086 19 C -0.135 4.135 20 C 0.062 3.938 21 F -0.098 7.098 22 C 0.060 3.940 23 F -0.098 7.098 24 C -0.146 4.146 25 H 0.166 0.834 26 H 0.174 0.826 27 H 0.161 0.839 28 H 0.188 0.812 29 H 0.196 0.804 30 H 0.178 0.822 31 H 0.179 0.821 32 H 0.197 0.803 33 H 0.196 0.804 34 H 0.170 0.830 35 H 0.175 0.825 36 H 0.163 0.837 Dipole moment (debyes) X Y Z Total from point charges 0.658 -8.861 -2.689 9.283 hybrid contribution 2.751 0.005 -0.445 2.787 sum 3.409 -8.856 -3.134 9.994 Atomic orbital electron populations 1.90939 1.15620 1.87452 1.59171 1.17881 0.87024 0.83899 0.78786 1.90879 1.73024 1.30882 1.62525 1.24440 0.83236 1.12328 0.91083 1.44209 1.18293 1.19941 1.15531 0.75557 0.73587 1.22456 0.96522 1.10925 0.77542 1.20035 0.96628 0.94568 1.03359 1.21202 0.91014 1.00080 0.94949 1.21654 0.93778 0.97544 0.99699 1.28988 0.58668 0.92570 0.88228 1.93442 1.41784 1.32972 1.80008 1.93453 1.41814 1.32388 1.79739 1.21752 0.93095 1.01807 0.95725 1.21428 0.90780 0.98298 0.95763 1.19130 0.97194 0.98104 0.94623 1.20941 0.98326 0.94799 0.94547 1.21211 0.96591 1.01210 0.94462 1.17839 0.97589 0.97322 0.81015 1.91597 1.93964 1.89356 1.34930 1.17491 0.89038 0.96471 0.91013 1.91599 1.56392 1.83932 1.77922 1.20753 1.00028 1.00762 0.93010 0.83418 0.82608 0.83885 0.81193 0.80426 0.82247 0.82145 0.80274 0.80423 0.83000 0.82527 0.83748 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 58. 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 -0.62 -6.47 18.00 -20.22 -0.36 -6.84 16 2 C 0.50 1.88 6.08 36.00 0.22 2.10 16 3 O -0.66 -4.20 16.46 -20.23 -0.33 -4.53 16 4 C -0.01 0.03 2.52 -70.02 -0.18 -0.14 16 5 N -0.49 6.09 1.27 -110.46 -0.14 5.94 16 6 H 0.41 -7.11 8.59 -39.29 -0.34 -7.45 16 7 H 0.43 -5.18 6.47 -39.29 -0.25 -5.43 16 8 C 0.05 -0.59 5.21 -4.98 -0.03 -0.62 16 9 C -0.15 1.72 5.36 -104.53 -0.56 1.16 16 10 C -0.05 0.64 9.68 -39.63 -0.38 0.25 16 11 C -0.11 0.80 9.75 -39.25 -0.38 0.42 16 12 C 0.33 -1.19 9.80 -38.72 -0.38 -1.57 16 13 O -0.65 -3.05 17.25 -57.73 -1.00 -4.05 16 14 O -0.64 -3.19 17.25 -57.73 -1.00 -4.19 16 15 C -0.11 0.66 9.75 -39.25 -0.38 0.28 16 16 C -0.04 0.43 9.68 -39.63 -0.38 0.04 16 17 C -0.09 0.42 4.83 -104.62 -0.51 -0.09 16 18 C -0.07 0.29 9.66 -39.59 -0.38 -0.09 16 19 C -0.12 0.36 10.02 -39.53 -0.40 -0.03 16 20 C 0.08 -0.07 7.31 -39.37 -0.29 -0.35 16 21 F -0.12 -0.16 17.18 2.25 0.04 -0.12 16 22 C 0.08 -0.08 7.31 -39.37 -0.29 -0.37 16 23 F -0.12 -0.11 17.18 2.25 0.04 -0.07 16 24 C -0.13 0.49 9.28 -39.52 -0.37 0.13 16 25 H 0.15 -1.30 7.95 -51.93 -0.41 -1.71 16 26 H 0.16 -1.41 6.67 -51.93 -0.35 -1.76 16 27 H 0.14 -2.17 8.05 -51.93 -0.42 -2.59 16 28 H 0.17 -2.62 8.06 -52.49 -0.42 -3.04 16 29 H 0.18 -1.19 7.77 -52.49 -0.41 -1.60 16 30 H 0.34 0.85 8.90 45.56 0.41 1.25 16 31 H 0.34 0.89 8.90 45.56 0.41 1.30 16 32 H 0.18 -0.93 7.77 -52.49 -0.41 -1.34 16 33 H 0.18 -1.87 8.06 -52.48 -0.42 -2.29 16 34 H 0.15 -0.94 8.03 -52.49 -0.42 -1.36 16 35 H 0.16 -0.76 8.06 -52.49 -0.42 -1.19 16 36 H 0.14 -0.92 6.73 -52.49 -0.35 -1.28 16 LS Contribution 330.87 15.07 4.99 4.99 Total: 0.00 -29.96 330.87 -6.27 -36.23 By element: Atomic # 1 Polarization: -24.66 SS G_CDS: -3.82 Total: -28.48 kcal Atomic # 6 Polarization: 5.80 SS G_CDS: -4.68 Total: 1.11 kcal Atomic # 7 Polarization: 6.09 SS G_CDS: -0.14 Total: 5.94 kcal Atomic # 8 Polarization: -16.91 SS G_CDS: -2.69 Total: -19.60 kcal Atomic # 9 Polarization: -0.27 SS G_CDS: 0.08 Total: -0.19 kcal Total LS contribution 4.99 Total: 4.99 kcal Total: -29.96 -6.27 -36.23 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. REAL300018072066.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 70.876 kcal (2) G-P(sol) polarization free energy of solvation -29.961 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 40.914 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.265 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.226 kcal (6) G-S(sol) free energy of system = (1) + (5) 34.649 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.24 seconds