Wall clock time and date at job start Thu Jan 16 2020 22:59:42 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 1.38216 * 120.00274 * 279.73179 * 18 4 2 20 19 C 1.38262 * 120.00133 * 179.78529 * 19 18 4 21 20 C 1.38209 * 119.99501 * 0.46222 * 20 19 18 22 21 C 1.38256 * 120.00550 * 359.76653 * 21 20 19 23 22 C 1.50705 * 120.00302 * 179.97438 * 22 21 20 24 23 F 1.39898 * 109.47167 * 270.02298 * 23 22 21 25 24 F 1.39897 * 109.46665 * 30.02616 * 23 22 21 26 25 F 1.39900 * 109.47104 * 150.02350 * 23 22 21 27 26 C 1.38212 * 119.99741 * 0.02687 * 22 21 20 28 27 H 1.08995 * 109.47841 * 30.00129 * 4 2 1 29 28 H 1.09000 * 109.46885 * 60.00194 * 8 5 4 30 29 H 1.08999 * 109.46920 * 300.00556 * 8 5 4 31 30 H 1.07999 * 119.94101 * 0.02562 * 10 9 8 32 31 H 1.08002 * 120.06104 * 179.97438 * 11 10 9 33 32 H 0.96692 * 114.00189 * 180.02562 * 14 13 12 34 33 H 0.96708 * 113.99780 * 179.97438 * 15 13 12 35 34 H 1.07997 * 120.06280 * 179.74775 * 16 12 11 36 35 H 1.08011 * 119.93633 * 180.23315 * 17 16 12 37 36 H 1.07995 * 119.99939 * 359.97438 * 19 18 4 38 37 H 1.07998 * 120.00184 * 180.25101 * 20 19 18 39 38 H 1.08003 * 119.99499 * 179.79263 * 21 20 19 40 39 H 1.07998 * 120.00010 * 179.97438 * 27 22 21 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 3.2655 -1.1854 2.1392 19 6 3.4932 -1.5819 3.4441 20 6 2.6853 -2.5404 4.0260 21 6 1.6464 -3.0993 3.3050 22 6 0.7658 -4.1449 3.9394 23 9 1.3038 -5.4143 3.7019 24 9 0.6935 -3.9195 5.3182 25 9 -0.5175 -4.0715 3.3870 26 6 1.4161 -2.6999 2.0021 27 1 1.3838 -2.0645 -0.5147 28 1 2.4281 0.0966 -2.1848 29 1 2.4596 -1.6413 -2.5681 30 1 4.4942 -2.7054 -3.3474 31 1 6.6437 -2.4188 -4.5082 32 1 9.5995 -1.0195 -5.8944 33 1 9.5586 1.1845 -5.4081 34 1 6.5706 1.7635 -3.5768 35 1 4.4177 1.4601 -2.4263 36 1 3.8995 -0.4396 1.6830 37 1 4.3045 -1.1451 4.0074 38 1 2.8653 -2.8526 5.0441 39 1 0.6048 -3.1367 1.4387 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018048555.mol2 40 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 22:59:42 Heat of formation + Delta-G solvation = -27.205531 kcal Electronic energy + Delta-G solvation = -31104.645019 eV Core-core repulsion = 25915.645259 eV Total energy + Delta-G solvation = -5188.999760 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.114 amu Computer time = 4.94 seconds Orbital eigenvalues (eV) -51.23875 -48.74015 -48.70932 -43.19097 -41.41941 -40.18227 -38.66448 -34.78238 -34.73095 -33.43882 -33.30253 -33.20598 -32.75147 -32.64661 -28.76817 -27.75176 -27.18414 -24.97317 -24.16511 -23.46326 -23.09653 -21.53041 -20.11243 -19.99520 -19.57118 -19.48569 -18.88934 -17.98722 -17.80220 -17.44233 -17.26885 -16.90911 -16.64865 -16.26689 -15.84820 -15.74851 -15.71919 -15.61202 -15.46479 -15.27526 -15.17219 -15.11232 -15.09161 -14.89049 -14.83734 -14.79867 -14.39691 -14.33253 -14.24053 -14.07337 -13.89977 -13.29205 -12.83447 -12.67547 -11.50440 -11.35293 -11.30705 -11.28877 -10.87768 -10.65153 -10.11601 -10.09334 -9.92338 -9.57820 -6.44480 -3.31414 -1.40242 -0.99307 -0.62508 -0.35509 0.30178 1.30729 1.46721 1.77001 1.86096 2.14405 2.29392 2.42531 2.48683 2.56082 2.64794 2.78607 2.81336 2.85871 2.92512 3.12811 3.27327 3.30820 3.43799 3.45530 3.55810 3.58868 3.61376 3.71770 3.78816 3.82626 3.84771 3.94418 4.05269 4.13228 4.29122 4.35954 4.38674 4.64084 4.71863 4.78348 5.19470 6.31229 6.49939 8.05663 8.29996 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 0.497 3.503 3 O -0.660 6.660 4 C -0.007 4.007 5 N -0.486 5.486 6 H 0.413 0.587 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 -0.107 4.107 18 C -0.086 4.086 19 C -0.108 4.108 20 C -0.057 4.057 21 C -0.174 4.174 22 C 0.509 3.491 23 F -0.175 7.175 24 F -0.173 7.173 25 F -0.171 7.171 26 C -0.040 4.040 27 H 0.144 0.856 28 H 0.156 0.844 29 H 0.143 0.857 30 H 0.171 0.829 31 H 0.179 0.821 32 H 0.342 0.658 33 H 0.342 0.658 34 H 0.180 0.820 35 H 0.179 0.821 36 H 0.132 0.868 37 H 0.145 0.855 38 H 0.144 0.856 39 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.472 -6.527 -1.425 9.302 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 0.325 3.675 3 O -0.575 6.575 4 C -0.112 4.112 5 N 0.022 4.978 6 H 0.244 0.756 7 H 0.264 0.736 8 C -0.075 4.075 9 C -0.145 4.145 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 -0.475 6.475 15 C -0.124 4.124 16 C -0.063 4.063 17 C -0.108 4.108 18 C -0.104 4.104 19 C -0.125 4.125 20 C -0.075 4.075 21 C -0.176 4.176 22 C 0.454 3.546 23 F -0.156 7.156 24 F -0.154 7.154 25 F -0.153 7.153 26 C -0.059 4.059 27 H 0.162 0.838 28 H 0.174 0.826 29 H 0.161 0.839 30 H 0.188 0.812 31 H 0.196 0.804 32 H 0.178 0.822 33 H 0.178 0.822 34 H 0.197 0.803 35 H 0.196 0.804 36 H 0.150 0.850 37 H 0.163 0.837 38 H 0.162 0.838 39 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 4.584 -6.310 -0.856 7.846 hybrid contribution 2.289 -0.253 -0.749 2.421 sum 6.873 -6.563 -1.604 9.638 Atomic orbital electron populations 1.90943 1.15680 1.87461 1.59075 1.17868 0.87013 0.83891 0.78740 1.90866 1.73039 1.30920 1.62686 1.24434 0.83119 1.12235 0.91458 1.44191 1.18289 1.19851 1.15463 0.75638 0.73619 1.22452 0.96504 1.10914 0.77606 1.20038 0.96598 0.94564 1.03322 1.21208 0.91003 1.00103 0.94932 1.21654 0.93767 0.97552 0.99684 1.28987 0.58669 0.92569 0.88237 1.93442 1.41792 1.32940 1.79999 1.93452 1.41810 1.32466 1.79736 1.21750 0.93095 1.01787 0.95748 1.21424 0.90769 0.98276 0.95804 1.19183 0.98351 0.98631 0.94646 1.21153 0.96768 0.97232 0.95239 1.21171 1.00028 0.96710 0.94636 1.21168 0.92022 0.94159 1.00200 1.20008 0.99904 1.01072 0.96574 1.18199 0.78985 0.80832 0.76553 1.93246 1.85851 1.42342 1.94169 1.93223 1.96308 1.94498 1.31407 1.93244 1.40587 1.96258 1.85181 1.20736 0.97566 0.94061 0.93502 0.83805 0.82621 0.83949 0.81204 0.80427 0.82243 0.82157 0.80275 0.80425 0.85011 0.83730 0.83819 0.83604 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 -0.62 -6.95 18.00 -20.22 -0.36 -7.32 16 2 C 0.50 2.14 6.08 36.00 0.22 2.36 16 3 O -0.66 -4.29 16.46 -20.23 -0.33 -4.62 16 4 C -0.01 0.04 2.52 -70.02 -0.18 -0.14 16 5 N -0.49 5.96 1.27 -110.46 -0.14 5.82 16 6 H 0.41 -6.99 8.59 -39.29 -0.34 -7.33 16 7 H 0.43 -5.25 6.47 -39.29 -0.25 -5.51 16 8 C 0.05 -0.57 5.21 -4.98 -0.03 -0.60 16 9 C -0.14 1.70 5.36 -104.53 -0.56 1.14 16 10 C -0.05 0.63 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 -1.22 9.80 -38.72 -0.38 -1.60 16 13 O -0.65 -2.98 17.25 -57.73 -1.00 -3.98 16 14 O -0.65 -3.10 17.25 -57.73 -1.00 -4.10 16 15 C -0.11 0.68 9.75 -39.25 -0.38 0.29 16 16 C -0.04 0.43 9.68 -39.63 -0.38 0.05 16 17 C -0.11 0.44 4.83 -104.62 -0.51 -0.07 16 18 C -0.09 0.44 9.30 -39.58 -0.37 0.07 16 19 C -0.11 0.47 10.05 -39.58 -0.40 0.08 16 20 C -0.06 0.16 9.40 -39.59 -0.37 -0.21 16 21 C -0.17 0.25 5.45 -104.62 -0.57 -0.32 16 22 C 0.51 0.06 3.36 36.01 0.12 0.18 16 23 F -0.17 -0.04 17.30 2.25 0.04 0.00 16 24 F -0.17 -0.18 16.46 2.25 0.04 -0.14 16 25 F -0.17 -0.27 16.46 2.25 0.04 -0.23 16 26 C -0.04 0.09 9.02 -39.58 -0.36 -0.27 16 27 H 0.14 -1.08 7.95 -51.93 -0.41 -1.49 16 28 H 0.16 -1.36 6.67 -51.93 -0.35 -1.70 16 29 H 0.14 -2.08 8.05 -51.93 -0.42 -2.50 16 30 H 0.17 -2.58 8.06 -52.49 -0.42 -3.00 16 31 H 0.18 -1.19 7.77 -52.49 -0.41 -1.60 16 32 H 0.34 0.81 8.90 45.56 0.41 1.22 16 33 H 0.34 0.85 8.90 45.56 0.41 1.25 16 34 H 0.18 -0.97 7.77 -52.49 -0.41 -1.38 16 35 H 0.18 -1.89 8.06 -52.48 -0.42 -2.31 16 36 H 0.13 -1.05 6.73 -52.49 -0.35 -1.40 16 37 H 0.14 -0.93 8.06 -52.49 -0.42 -1.35 16 38 H 0.14 -0.57 7.60 -52.48 -0.40 -0.97 16 39 H 0.15 -0.42 7.58 -52.49 -0.40 -0.81 16 LS Contribution 356.91 15.07 5.38 5.38 Total: 0.00 -30.00 356.91 -6.44 -36.44 By element: Atomic # 1 Polarization: -24.69 SS G_CDS: -4.19 Total: -28.88 kcal Atomic # 6 Polarization: 6.55 SS G_CDS: -4.91 Total: 1.64 kcal Atomic # 7 Polarization: 5.96 SS G_CDS: -0.14 Total: 5.82 kcal Atomic # 8 Polarization: -17.33 SS G_CDS: -2.69 Total: -20.01 kcal Atomic # 9 Polarization: -0.49 SS G_CDS: 0.11 Total: -0.38 kcal Total LS contribution 5.38 Total: 5.38 kcal Total: -30.00 -6.44 -36.44 kcal The number of atoms in the molecule is 39 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. REAL300018048555.mol2 40 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 9.230 kcal (2) G-P(sol) polarization free energy of solvation -29.999 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -20.769 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.437 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.435 kcal (6) G-S(sol) free energy of system = (1) + (5) -27.206 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.94 seconds