Wall clock time and date at job start Fri Jan 17 2020 01:11:22 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 1.22297 * 1 3 3 O 1.22289 * 119.99640 * 2 1 4 4 C 1.47535 * 119.99837 * 179.97438 * 2 1 3 5 5 C 1.39715 * 120.16096 * 0.02562 * 4 2 1 6 6 C 1.37918 * 119.83909 * 180.02562 * 5 4 2 7 7 C 1.38384 * 120.15927 * 359.96684 * 6 5 4 8 8 C 1.50706 * 119.83798 * 180.02562 * 7 6 5 9 9 C 1.52992 * 115.55376 * 40.65392 * 8 7 6 10 10 N 1.46894 * 109.47191 * 80.41730 * 9 8 7 11 11 H 1.00901 * 109.47728 * 304.95018 * 10 9 8 12 12 H 1.00906 * 109.47153 * 64.94983 * 10 9 8 13 13 C 1.46900 * 109.47445 * 184.94694 * 10 9 8 14 14 C 1.50702 * 109.47155 * 180.02562 * 13 10 9 15 15 C 1.38369 * 119.87806 * 269.72361 * 14 13 10 16 16 C 1.37973 * 120.12017 * 179.76956 * 15 14 13 17 17 C 1.39385 * 119.87897 * 0.52521 * 16 15 14 18 Xx 1.56998 * 120.12209 * 179.70193 * 17 16 15 19 18 O 1.42005 * 119.99951 * 180.02562 * 18 17 16 20 19 O 1.41999 * 120.00292 * 0.02856 * 18 17 16 21 20 C 1.39389 * 119.75962 * 359.73152 * 17 16 15 22 21 C 1.37984 * 119.87427 * 359.97438 * 21 17 16 23 22 C 1.52999 * 117.49619 * 186.32568 * 8 7 6 24 23 C 1.53000 * 60.03405 * 107.49770 * 23 8 7 25 24 C 1.38381 * 120.32227 * 0.28272 * 7 6 5 26 25 C 1.37925 * 120.15742 * 359.48975 * 25 7 6 27 26 H 1.07998 * 120.08301 * 359.97438 * 5 4 2 28 27 H 1.08006 * 119.92189 * 180.02562 * 6 5 4 29 28 H 1.08997 * 109.47267 * 200.42328 * 9 8 7 30 29 H 1.09006 * 109.47022 * 320.42403 * 9 8 7 31 30 H 1.08998 * 109.47142 * 300.00087 * 13 10 9 32 31 H 1.08996 * 109.47029 * 60.00475 * 13 10 9 33 32 H 1.08000 * 119.94015 * 0.02562 * 15 14 13 34 33 H 1.07999 * 120.06195 * 180.23838 * 16 15 14 35 34 H 0.96700 * 114.00274 * 180.02562 * 19 18 17 36 35 H 0.96704 * 114.00312 * 179.97438 * 20 18 17 37 36 H 1.08001 * 120.06765 * 179.97438 * 21 17 16 38 37 H 1.07999 * 119.93979 * 180.02562 * 22 21 17 39 38 H 1.09003 * 117.50064 * 215.00050 * 23 8 7 40 39 H 1.08999 * 117.49719 * 359.97438 * 23 8 7 41 40 H 1.08998 * 117.49975 * 107.49768 * 24 23 8 42 41 H 1.08994 * 117.50173 * 252.52193 * 24 23 8 43 42 H 1.08003 * 119.92356 * 179.71634 * 25 7 6 44 43 H 1.07997 * 120.07814 * 180.27244 * 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 1.2230 0.0000 0.0000 3 8 1.8344 1.0591 0.0000 4 6 1.9606 -1.2777 0.0006 5 6 1.2654 -2.4896 0.0006 6 6 1.9617 -3.6802 0.0016 7 6 3.3455 -3.6763 0.0020 8 6 4.0990 -4.9814 0.0026 9 6 3.5223 -6.0768 -0.8965 10 7 3.9392 -5.8404 -2.2850 11 1 3.6694 -4.9089 -2.5634 12 1 4.9413 -5.9357 -2.3562 13 6 3.2904 -6.8217 -3.1649 14 6 3.7187 -6.5796 -4.5894 15 6 2.9853 -5.7254 -5.3939 16 6 3.3756 -5.4964 -6.6973 17 6 4.5045 -6.1358 -7.2067 18 8 6.1000 -6.5381 -9.2075 19 8 4.2022 -5.0046 -9.5175 20 6 5.2365 -6.9994 -6.3934 21 6 4.8407 -7.2164 -5.0895 22 6 5.6203 -4.9187 0.1525 23 6 4.7579 -5.4169 1.3139 24 6 4.0408 -2.4798 0.0072 25 6 3.3578 -1.2815 0.0015 26 1 0.1854 -2.4942 0.0006 27 1 1.4256 -4.6178 0.0012 28 1 3.8903 -7.0484 -0.5670 29 1 2.4341 -6.0608 -0.8362 30 1 3.5820 -7.8280 -2.8643 31 1 2.2081 -6.7188 -3.0881 32 1 2.1082 -5.2339 -4.9996 33 1 2.8047 -4.8266 -7.3233 34 1 6.2950 -6.3210 -10.1295 35 1 4.5531 -4.9136 -10.4140 36 1 6.1119 -7.4978 -6.7831 37 1 5.4073 -7.8850 -4.4584 38 1 6.2104 -5.6578 -0.3894 39 1 6.0762 -3.9335 0.2503 40 1 4.7804 -6.4838 1.5361 41 1 4.6459 -4.7593 2.1759 42 1 5.1208 -2.4843 0.0121 43 1 3.9018 -0.3485 0.0011 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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) 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 REAL300018579104.mol2 44 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 01:11:22 Heat of formation + Delta-G solvation = 162.842642 kcal Electronic energy + Delta-G solvation = -26829.701441 eV Core-core repulsion = 22773.540955 eV Total energy + Delta-G solvation = -4056.160486 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 314.158 amu Computer time = 0.97 seconds Orbital eigenvalues (eV) -43.48625 -41.65109 -40.22686 -38.69923 -37.18454 -34.32027 -33.76484 -33.45017 -33.42010 -32.89801 -31.83206 -31.29897 -29.76520 -28.07369 -25.34701 -25.04318 -24.46581 -23.88588 -22.93532 -21.69533 -21.62192 -19.82605 -19.62918 -18.93547 -18.09611 -17.81686 -17.61919 -17.27318 -16.53685 -16.11000 -16.04894 -16.01091 -15.67364 -15.48762 -15.38679 -15.32079 -15.12277 -15.02656 -14.83436 -14.35537 -14.18810 -14.02163 -13.65910 -13.65161 -13.43550 -13.18002 -12.67733 -12.25078 -12.14600 -11.80515 -11.66818 -11.58751 -11.56167 -11.55343 -10.34638 -9.72251 -9.30509 -8.73186 -8.57976 -8.39450 -6.66330 -3.56831 -1.78749 -1.31160 -0.50298 0.27180 0.67756 0.95181 1.14001 1.40033 1.51246 1.73058 1.99813 2.04904 2.18287 2.36459 2.38951 2.42398 2.52205 2.64451 2.70736 2.81029 2.86479 3.00334 3.18633 3.25515 3.26301 3.42513 3.44374 3.67307 3.73831 3.82635 4.01467 4.02962 4.06556 4.09083 4.30005 4.42428 4.75284 4.79857 4.97799 4.99470 5.26208 5.29398 5.61187 5.84611 6.08298 6.21208 6.27285 6.32908 9.41705 9.77498 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.678 6.678 2 C 0.511 3.489 3 O -0.677 6.677 4 C -0.112 4.112 5 C -0.080 4.080 6 C -0.136 4.136 7 C -0.102 4.102 8 C -0.125 4.125 9 C 0.034 3.966 10 N -0.510 5.510 11 H 0.435 0.565 12 H 0.426 0.574 13 C 0.047 3.953 14 C -0.160 4.160 15 C -0.048 4.048 16 C -0.105 4.105 17 C 0.325 3.675 18 O -0.643 6.643 19 O -0.631 6.631 20 C -0.108 4.108 21 C -0.053 4.053 22 C -0.175 4.175 23 C -0.131 4.131 24 C -0.128 4.128 25 C -0.079 4.079 26 H 0.133 0.867 27 H 0.113 0.887 28 H 0.135 0.865 29 H 0.141 0.859 30 H 0.147 0.853 31 H 0.149 0.851 32 H 0.173 0.827 33 H 0.181 0.819 34 H 0.345 0.655 35 H 0.346 0.654 36 H 0.179 0.821 37 H 0.169 0.831 38 H 0.101 0.899 39 H 0.118 0.882 40 H 0.107 0.893 41 H 0.114 0.886 42 H 0.119 0.881 43 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.231 -30.981 -4.921 33.669 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 -0.594 6.594 2 C 0.345 3.655 3 O -0.592 6.592 4 C -0.114 4.114 5 C -0.098 4.098 6 C -0.153 4.153 7 C -0.103 4.103 8 C -0.125 4.125 9 C -0.087 4.087 10 N 0.000 5.000 11 H 0.269 0.731 12 H 0.258 0.742 13 C -0.074 4.074 14 C -0.161 4.161 15 C -0.066 4.066 16 C -0.122 4.122 17 C 0.311 3.689 18 O -0.472 6.472 19 O -0.460 6.460 20 C -0.125 4.125 21 C -0.071 4.071 22 C -0.212 4.212 23 C -0.169 4.169 24 C -0.146 4.146 25 C -0.097 4.097 26 H 0.150 0.850 27 H 0.131 0.869 28 H 0.153 0.847 29 H 0.159 0.841 30 H 0.165 0.835 31 H 0.167 0.833 32 H 0.190 0.810 33 H 0.198 0.802 34 H 0.181 0.819 35 H 0.183 0.817 36 H 0.196 0.804 37 H 0.186 0.814 38 H 0.120 0.880 39 H 0.136 0.864 40 H 0.126 0.874 41 H 0.132 0.868 42 H 0.136 0.864 43 H 0.151 0.849 Dipole moment (debyes) X Y Z Total from point charges 11.384 -31.087 -3.454 33.285 hybrid contribution 0.977 0.413 -2.203 2.445 sum 12.361 -30.674 -5.657 33.551 Atomic orbital electron populations 1.90777 1.17084 1.90076 1.61464 1.16790 0.86178 0.84804 0.77688 1.90783 1.73833 1.33323 1.61267 1.23215 0.94815 1.00186 0.93212 1.21561 1.01143 0.91202 0.95942 1.20722 0.92632 0.97800 1.04193 1.18623 0.92960 0.90849 1.07823 1.20331 0.95326 0.94551 1.02333 1.23427 1.06371 1.02218 0.76725 1.44418 1.19820 1.19689 1.16050 0.73140 0.74243 1.22507 1.03413 0.95269 0.86225 1.19882 0.98476 1.02217 0.95520 1.21273 0.99722 0.96188 0.89443 1.21739 0.95085 1.00840 0.94575 1.29073 0.91145 0.95209 0.53458 1.93427 1.52194 1.70602 1.30999 1.93436 1.51157 1.70191 1.31216 1.21670 1.02940 0.97577 0.90330 1.21145 0.95445 0.98586 0.91964 1.23363 0.89702 1.04902 1.03204 1.23223 0.99179 1.02739 0.91725 1.20913 0.99163 0.91850 1.02670 1.21619 0.94522 0.97967 0.95606 0.84953 0.86909 0.84711 0.84088 0.83525 0.83327 0.81009 0.80183 0.81855 0.81678 0.80381 0.81379 0.88045 0.86424 0.87429 0.86759 0.86362 0.84908 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 -16.28 17.25 -20.54 -0.35 -16.63 16 2 C 0.51 10.60 8.01 34.52 0.28 10.88 16 3 O -0.68 -16.45 17.25 -20.53 -0.35 -16.80 16 4 C -0.11 -1.26 5.87 -105.00 -0.62 -1.88 16 5 C -0.08 -0.47 9.60 -39.15 -0.38 -0.85 16 6 C -0.14 0.30 9.25 -39.64 -0.37 -0.07 16 7 C -0.10 0.52 5.32 -104.51 -0.56 -0.04 16 8 C -0.12 1.54 2.04 -155.62 -0.32 1.22 16 9 C 0.03 -0.65 5.21 -3.83 -0.02 -0.67 16 10 N -0.51 11.49 1.75 -115.07 -0.20 11.29 16 11 H 0.44 -9.37 8.52 -39.29 -0.33 -9.70 16 12 H 0.43 -10.51 8.26 -39.29 -0.32 -10.83 16 13 C 0.05 -1.08 5.49 -4.97 -0.03 -1.11 16 14 C -0.16 2.92 5.36 -104.52 -0.56 2.36 16 15 C -0.05 0.72 9.68 -39.63 -0.38 0.34 16 16 C -0.10 1.02 9.75 -39.25 -0.38 0.64 16 17 C 0.32 -2.20 9.80 -38.73 -0.38 -2.58 16 18 O -0.64 -1.46 17.25 -57.73 -1.00 -2.45 16 19 O -0.63 -1.71 17.25 -57.73 -1.00 -2.71 16 20 C -0.11 1.17 9.75 -39.25 -0.38 0.78 16 21 C -0.05 0.88 9.68 -39.63 -0.38 0.49 16 22 C -0.17 2.16 9.24 -26.73 -0.25 1.92 16 23 C -0.13 1.36 9.89 -26.69 -0.26 1.10 16 24 C -0.13 0.09 9.37 -39.64 -0.37 -0.28 16 25 C -0.08 -0.54 9.60 -39.14 -0.38 -0.91 16 26 H 0.13 1.00 7.65 -52.49 -0.40 0.60 16 27 H 0.11 -0.75 6.75 -52.48 -0.35 -1.11 16 28 H 0.13 -2.94 7.95 -51.93 -0.41 -3.35 16 29 H 0.14 -2.67 6.42 -51.93 -0.33 -3.01 16 30 H 0.15 -3.64 8.08 -51.93 -0.42 -4.06 16 31 H 0.15 -3.46 8.05 -51.93 -0.42 -3.87 16 32 H 0.17 -2.95 8.06 -52.49 -0.42 -3.37 16 33 H 0.18 -1.46 7.77 -52.49 -0.41 -1.86 16 34 H 0.34 0.08 8.90 45.56 0.41 0.49 16 35 H 0.35 0.18 8.90 45.56 0.41 0.58 16 36 H 0.18 -1.73 7.77 -52.49 -0.41 -2.14 16 37 H 0.17 -3.39 8.06 -52.49 -0.42 -3.81 16 38 H 0.10 -1.62 8.01 -51.93 -0.42 -2.04 16 39 H 0.12 -1.14 6.11 -51.93 -0.32 -1.46 16 40 H 0.11 -1.34 8.08 -51.93 -0.42 -1.76 16 41 H 0.11 -0.78 8.14 -51.93 -0.42 -1.20 16 42 H 0.12 -0.43 5.95 -52.48 -0.31 -0.74 16 43 H 0.13 1.17 7.65 -52.49 -0.40 0.77 16 LS Contribution 368.72 15.07 5.56 5.56 Total: 0.00 -53.06 368.72 -9.22 -62.28 By element: Atomic # 1 Polarization: -45.75 SS G_CDS: -6.14 Total: -51.89 kcal Atomic # 6 Polarization: 17.09 SS G_CDS: -5.73 Total: 11.35 kcal Atomic # 7 Polarization: 11.49 SS G_CDS: -0.20 Total: 11.29 kcal Atomic # 8 Polarization: -35.90 SS G_CDS: -2.70 Total: -38.60 kcal Total LS contribution 5.56 Total: 5.56 kcal Total: -53.06 -9.22 -62.28 kcal The number of atoms in the molecule is 43 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. REAL300018579104.mol2 44 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 225.124 kcal (2) G-P(sol) polarization free energy of solvation -53.065 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 172.060 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.217 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -62.282 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.843 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.97 seconds