Wall clock time and date at job start Fri Jan 17 2020 01:33:03 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= -1 * 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 1.21927 * 1 3 3 O 1.21920 * 120.00130 * 2 1 4 4 C 1.50701 * 119.99736 * 179.97438 * 2 1 3 5 5 C 1.50696 * 115.55342 * 25.58559 * 4 2 1 6 6 C 1.38289 * 119.92433 * 34.41910 * 5 4 2 7 7 C 1.38100 * 120.07412 * 179.97438 * 6 5 4 8 8 C 1.38911 * 119.92568 * 359.97438 * 7 6 5 9 9 N 1.39675 * 120.07168 * 179.97438 * 8 7 6 10 10 C 1.46507 * 119.99622 * 179.97438 * 9 8 7 11 11 C 1.50700 * 109.46700 * 180.02562 * 10 9 8 12 12 C 1.37958 * 120.05864 * 259.99799 * 11 10 9 13 13 C 1.38390 * 120.12096 * 179.97438 * 12 11 10 14 14 C 1.38351 * 120.24712 * 0.03706 * 13 12 11 15 15 C 1.37996 * 120.11707 * 359.97438 * 14 13 12 16 16 C 1.39370 * 119.88052 * 359.72283 * 15 14 13 17 Xx 1.56993 * 120.12348 * 180.27455 * 16 15 14 18 17 O 1.42001 * 119.99980 * 180.27264 * 17 16 15 19 18 O 1.42006 * 120.00153 * 0.27546 * 17 16 15 20 19 C 1.38908 * 119.85249 * 0.25063 * 8 7 6 21 20 C 1.38109 * 119.92333 * 359.49493 * 20 8 7 22 21 C 1.52999 * 117.49424 * 171.25578 * 4 2 1 23 22 C 1.53004 * 117.49906 * 239.91417 * 4 2 1 24 23 H 1.08003 * 119.96259 * 359.97438 * 6 5 4 25 24 H 1.08000 * 120.03876 * 180.02562 * 7 6 5 26 25 H 0.97000 * 120.00679 * 359.72265 * 9 8 7 27 26 H 1.09000 * 109.46860 * 299.99623 * 10 9 8 28 27 H 1.08997 * 109.47067 * 60.00272 * 10 9 8 29 28 H 1.08000 * 119.94148 * 359.97438 * 12 11 10 30 29 H 1.08000 * 119.87919 * 180.02562 * 13 12 11 31 30 H 1.08003 * 119.94097 * 179.97438 * 14 13 12 32 31 H 1.08011 * 120.05740 * 180.02562 * 15 14 13 33 32 H 0.96703 * 114.00053 * 180.02562 * 18 17 16 34 33 H 0.96701 * 114.00196 * 180.02562 * 19 17 16 35 34 H 1.08003 * 120.03892 * 179.72783 * 20 8 7 36 35 H 1.07992 * 119.96279 * 180.25242 * 21 20 8 37 36 H 1.09006 * 117.49975 * 215.00361 * 22 4 2 38 37 H 1.09000 * 117.50567 * 0.02562 * 22 4 2 39 38 H 1.09002 * 117.49490 * 359.97438 * 23 4 2 40 39 H 1.08994 * 117.49902 * 144.97679 * 23 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 1.2357 -2.4814 -0.5860 6 6 0.3726 -2.2938 -1.6501 7 6 -0.3039 -3.3697 -2.1904 8 6 -0.1163 -4.6415 -1.6642 9 7 -0.7994 -5.7317 -2.2080 10 6 -0.5999 -7.0724 -1.6520 11 6 -1.4451 -8.0621 -2.4118 12 6 -2.6478 -8.4892 -1.8881 13 6 -3.4253 -9.3976 -2.5849 14 6 -3.0014 -9.8829 -3.8092 15 6 -1.8000 -9.4626 -4.3423 16 6 -1.0159 -8.5432 -3.6479 17 8 1.1483 -7.1237 -3.5396 18 8 0.7837 -8.5482 -5.5112 19 6 0.7478 -4.8257 -0.5923 20 6 1.4253 -3.7463 -0.0601 21 6 3.4876 -1.2463 -0.2058 22 6 2.9151 -1.5763 1.1750 23 1 0.2275 -1.3048 -2.0590 24 1 -0.9775 -3.2226 -3.0217 25 1 -1.4087 -5.6007 -2.9513 26 1 0.4506 -7.3495 -1.7399 27 1 -0.8903 -7.0771 -0.6015 28 1 -2.9832 -8.1141 -0.9325 29 1 -4.3663 -9.7290 -2.1714 30 1 -3.6119 -10.5920 -4.3486 31 1 -1.4702 -9.8418 -5.2984 32 1 1.9691 -6.8837 -3.9909 33 1 1.6349 -8.1917 -5.8001 34 1 0.8926 -5.8126 -0.1780 35 1 2.1003 -3.8894 0.7706 36 1 3.9512 -2.0584 -0.7659 37 1 3.9394 -0.2637 -0.3415 38 1 2.9905 -0.8105 1.9470 39 1 3.0017 -2.6054 1.5236 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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=-1 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 REAL300018706544.mol2 40 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 01:33:03 Heat of formation + Delta-G solvation = 95.119166 kcal Electronic energy + Delta-G solvation = -25115.696568 eV Core-core repulsion = 21225.792730 eV Total energy + Delta-G solvation = -3889.903838 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 299.134 amu Computer time = 2.69 seconds Orbital eigenvalues (eV) -40.16147 -39.57206 -37.91490 -35.98830 -34.82614 -32.55313 -32.07090 -31.35375 -30.97390 -30.70944 -30.62394 -28.76239 -26.07455 -23.65916 -22.98143 -22.50639 -21.76819 -21.11103 -20.90172 -17.91253 -17.41976 -16.90761 -16.16055 -15.99806 -15.44060 -15.19320 -14.58143 -14.44206 -14.35201 -13.82817 -13.72242 -13.57266 -13.31640 -13.19515 -13.12323 -13.03534 -12.77970 -12.48179 -12.46372 -12.14295 -11.78987 -11.47246 -10.90330 -10.67141 -10.24640 -9.82772 -9.78344 -9.69425 -9.36451 -9.20967 -9.08883 -8.66622 -8.27400 -7.71436 -7.60521 -7.27737 -6.84317 -4.91514 -1.61042 0.35116 0.52187 1.73129 1.84354 2.77953 3.31834 3.85438 3.99826 4.03893 4.29792 4.44798 4.50605 4.51975 4.72735 4.99339 5.02661 5.12806 5.20643 5.22890 5.41313 5.45504 5.54851 5.63328 5.63842 5.65590 5.70799 5.83909 5.86762 5.93009 6.05098 6.18838 6.24850 6.38313 6.40218 6.50150 6.65338 6.85630 6.92560 6.97389 7.21056 7.24568 7.45818 8.14454 8.31993 10.42814 10.86070 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.024844 B = 0.003310 C = 0.003162 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1126.759761 B = 8457.329341 C = 8852.035947 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.682 6.682 2 C 0.527 3.473 3 O -0.686 6.686 4 C -0.160 4.160 5 C -0.008 4.008 6 C -0.046 4.046 7 C -0.161 4.161 8 C 0.198 3.802 9 N -0.623 5.623 10 C 0.160 3.840 11 C -0.111 4.111 12 C -0.075 4.075 13 C -0.126 4.126 14 C -0.077 4.077 15 C -0.122 4.122 16 C 0.288 3.712 17 O -0.710 6.710 18 O -0.762 6.762 19 C -0.161 4.161 20 C -0.096 4.096 21 C -0.147 4.147 22 C -0.161 4.161 23 H 0.135 0.865 24 H 0.125 0.875 25 H 0.405 0.595 26 H 0.126 0.874 27 H 0.090 0.910 28 H 0.156 0.844 29 H 0.147 0.853 30 H 0.153 0.847 31 H 0.163 0.837 32 H 0.312 0.688 33 H 0.311 0.689 34 H 0.123 0.877 35 H 0.127 0.873 36 H 0.084 0.916 37 H 0.104 0.896 38 H 0.094 0.906 39 H 0.088 0.912 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -9.032 -21.907 -1.077 23.721 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 -0.597 6.597 2 C 0.361 3.639 3 O -0.602 6.602 4 C -0.163 4.163 5 C -0.009 4.009 6 C -0.065 4.065 7 C -0.181 4.181 8 C 0.091 3.909 9 N -0.265 5.265 10 C 0.037 3.963 11 C -0.112 4.112 12 C -0.094 4.094 13 C -0.144 4.144 14 C -0.096 4.096 15 C -0.140 4.140 16 C 0.269 3.731 17 O -0.530 6.530 18 O -0.577 6.577 19 C -0.181 4.181 20 C -0.115 4.115 21 C -0.184 4.184 22 C -0.198 4.198 23 H 0.153 0.847 24 H 0.143 0.857 25 H 0.240 0.760 26 H 0.142 0.858 27 H 0.107 0.893 28 H 0.174 0.826 29 H 0.165 0.835 30 H 0.170 0.830 31 H 0.180 0.820 32 H 0.147 0.853 33 H 0.144 0.856 34 H 0.141 0.859 35 H 0.145 0.855 36 H 0.102 0.898 37 H 0.123 0.877 38 H 0.113 0.887 39 H 0.106 0.894 Dipole moment (debyes) X Y Z Total from point charges -10.309 -22.269 -0.587 24.546 hybrid contribution 1.688 0.182 -1.143 2.047 sum -8.620 -22.087 -1.730 23.773 Atomic orbital electron populations 1.90640 1.17227 1.89826 1.62025 1.17286 0.85875 0.84337 0.76388 1.90639 1.73993 1.33024 1.62523 1.22423 0.92178 0.99617 1.02041 1.19230 0.95317 0.92536 0.93862 1.21005 0.92810 0.98666 0.94017 1.20790 1.03964 0.90816 1.02579 1.17883 0.92713 0.86865 0.93443 1.44992 1.42649 1.04615 1.34254 1.20675 1.01133 0.79507 0.94976 1.20307 0.95779 1.01908 0.93191 1.21318 0.90346 0.96955 1.00766 1.21518 1.00866 0.97096 0.94927 1.21295 0.93133 0.99503 0.95628 1.21629 0.92181 0.96751 1.03414 1.29273 0.64476 0.92029 0.87289 1.93421 1.36566 1.83059 1.39991 1.93470 1.38127 1.73288 1.52810 1.20664 1.00037 0.99336 0.98111 1.20981 0.99197 0.91674 0.99626 1.22876 0.94076 1.02779 0.98631 1.22833 1.04017 1.01163 0.91822 0.84679 0.85674 0.75988 0.85783 0.89264 0.82639 0.83525 0.82952 0.82014 0.85342 0.85647 0.85883 0.85516 0.89760 0.87735 0.88732 0.89394 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 45. 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 -23.07 16.33 -20.23 -0.33 -23.40 16 2 C 0.53 16.58 7.08 36.01 0.25 16.84 16 3 O -0.69 -23.61 17.19 -20.23 -0.35 -23.96 16 4 C -0.16 -3.88 2.49 -156.81 -0.39 -4.27 16 5 C -0.01 -0.18 5.28 -104.59 -0.55 -0.73 16 6 C -0.05 -0.96 8.73 -39.61 -0.35 -1.30 16 7 C -0.16 -2.70 9.90 -39.38 -0.39 -3.09 16 8 C 0.20 2.98 6.65 -83.79 -0.56 2.42 16 9 N -0.62 -7.63 4.93 -59.80 -0.29 -7.92 16 10 C 0.16 1.70 4.08 -5.19 -0.02 1.68 16 11 C -0.11 -1.04 5.28 -104.29 -0.55 -1.59 16 12 C -0.08 -0.42 9.66 -39.63 -0.38 -0.80 16 13 C -0.13 -0.54 10.04 -39.48 -0.40 -0.94 16 14 C -0.08 -0.41 10.03 -39.63 -0.40 -0.81 16 15 C -0.12 -1.17 9.75 -39.25 -0.38 -1.55 16 16 C 0.29 3.65 9.76 -38.73 -0.38 3.27 16 17 O -0.71 -13.78 13.34 -57.73 -0.77 -14.55 16 18 O -0.76 -16.74 17.25 -57.73 -1.00 -17.73 16 19 C -0.16 -2.42 9.31 -39.38 -0.37 -2.79 16 20 C -0.10 -1.66 9.38 -39.61 -0.37 -2.03 16 21 C -0.15 -3.06 9.75 -26.69 -0.26 -3.32 16 22 C -0.16 -3.27 9.57 -26.69 -0.26 -3.52 16 23 H 0.14 3.12 7.08 -52.48 -0.37 2.74 16 24 H 0.13 1.79 8.06 -52.49 -0.42 1.37 16 25 H 0.40 4.60 8.48 -40.82 -0.35 4.25 16 26 H 0.13 1.71 5.61 -51.93 -0.29 1.42 16 27 H 0.09 0.69 7.80 -51.93 -0.41 0.29 16 28 H 0.16 0.48 8.03 -52.49 -0.42 0.06 16 29 H 0.15 0.20 8.06 -52.49 -0.42 -0.22 16 30 H 0.15 0.35 8.06 -52.48 -0.42 -0.08 16 31 H 0.16 1.69 7.77 -52.48 -0.41 1.28 16 32 H 0.31 6.07 8.90 45.56 0.41 6.47 16 33 H 0.31 6.35 8.90 45.56 0.41 6.75 16 34 H 0.12 1.52 6.73 -52.48 -0.35 1.17 16 35 H 0.13 1.93 5.91 -52.49 -0.31 1.62 16 36 H 0.08 1.52 8.14 -51.93 -0.42 1.10 16 37 H 0.10 2.32 7.69 -51.93 -0.40 1.92 16 38 H 0.09 1.98 8.14 -51.93 -0.42 1.56 16 39 H 0.09 1.46 6.07 -51.93 -0.32 1.14 16 LS Contribution 335.24 15.07 5.05 5.05 Total: -1.00 -43.85 335.24 -8.36 -52.20 By element: Atomic # 1 Polarization: 37.78 SS G_CDS: -4.93 Total: 32.86 kcal Atomic # 6 Polarization: 3.20 SS G_CDS: -5.74 Total: -2.55 kcal Atomic # 7 Polarization: -7.63 SS G_CDS: -0.29 Total: -7.92 kcal Atomic # 8 Polarization: -77.20 SS G_CDS: -2.44 Total: -79.64 kcal Total LS contribution 5.05 Total: 5.05 kcal Total: -43.85 -8.36 -52.20 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. REAL300018706544.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 147.324 kcal (2) G-P(sol) polarization free energy of solvation -43.849 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 103.475 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.356 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -52.205 kcal (6) G-S(sol) free energy of system = (1) + (5) 95.119 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.70 seconds