Wall clock time and date at job start Thu Jan 16 2020 23:37:40 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 1.21917 * 1 3 3 O 1.21927 * 119.99851 * 2 1 4 4 C 1.50696 * 120.00263 * 179.97438 * 2 1 3 5 5 H 1.09002 * 115.56240 * 354.31309 * 4 2 1 6 6 C 1.53003 * 117.50452 * 208.62591 * 4 2 1 7 7 C 1.52998 * 60.00057 * 252.50947 * 6 4 2 8 8 H 1.08999 * 117.49937 * 107.50644 * 7 6 4 9 9 C 1.50700 * 117.49723 * 252.50728 * 7 6 4 10 10 C 1.38282 * 119.92526 * 188.60726 * 9 7 6 11 11 C 1.38100 * 120.07558 * 179.97438 * 10 9 7 12 12 C 1.38912 * 119.92605 * 0.02562 * 11 10 9 13 13 N 1.39673 * 120.07315 * 179.97438 * 12 11 10 14 14 C 1.46506 * 119.99605 * 179.97438 * 13 12 11 15 15 C 1.50699 * 109.46928 * 179.97438 * 14 13 12 16 16 C 1.38373 * 119.87588 * 269.72757 * 15 14 13 17 17 C 1.37983 * 120.11818 * 179.76767 * 16 15 14 18 18 C 1.39386 * 119.87759 * 0.48379 * 17 16 15 19 Xx 1.57000 * 120.12308 * 179.79232 * 18 17 16 20 19 O 1.41995 * 120.00098 * 179.97438 * 19 18 17 21 20 O 1.41999 * 119.99892 * 359.97438 * 19 18 17 22 21 C 1.39394 * 119.75769 * 359.77069 * 18 17 16 23 22 C 1.37980 * 119.87628 * 359.97438 * 22 18 17 24 23 C 1.38910 * 119.84717 * 0.24844 * 12 11 10 25 24 C 1.38103 * 119.92760 * 359.50018 * 24 12 11 26 25 H 1.08998 * 117.49768 * 145.01844 * 6 4 2 27 26 H 1.09004 * 117.51043 * 359.97438 * 6 4 2 28 27 H 1.08009 * 119.96047 * 359.95622 * 10 9 7 29 28 H 1.08005 * 120.03633 * 179.97438 * 11 10 9 30 29 H 0.96995 * 120.00288 * 0.27259 * 13 12 11 31 30 H 1.09000 * 109.47212 * 300.00026 * 14 13 12 32 31 H 1.09001 * 109.46577 * 60.00101 * 14 13 12 33 32 H 1.07995 * 119.94353 * 0.02562 * 16 15 14 34 33 H 1.07999 * 120.05741 * 180.27414 * 17 16 15 35 34 H 0.96705 * 113.99962 * 179.97438 * 20 19 18 36 35 H 0.96698 * 114.00318 * 180.02562 * 21 19 18 37 36 H 1.08005 * 120.06147 * 179.97438 * 22 18 17 38 37 H 1.07999 * 119.93465 * 180.02562 * 23 22 18 39 38 H 1.08003 * 120.03581 * 179.72266 * 24 12 11 40 39 H 1.07994 * 119.96632 * 180.25170 * 25 24 12 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 1 1.3605 -2.2016 0.0984 6 6 3.3576 -1.3210 0.6508 7 6 3.2264 -1.3974 -0.8717 8 1 3.5064 -0.5143 -1.4459 9 6 3.5202 -2.7209 -1.5298 10 6 3.5921 -2.8050 -2.9082 11 6 3.8617 -4.0161 -3.5146 12 6 4.0602 -5.1508 -2.7382 13 7 4.3325 -6.3774 -3.3483 14 6 4.5421 -7.5729 -2.5279 15 6 4.8159 -8.7543 -3.4225 16 6 3.7664 -9.5356 -3.8730 17 6 4.0109 -10.6157 -4.6962 18 6 5.3188 -10.9251 -5.0657 19 8 6.9373 -12.4681 -6.3733 20 8 4.5285 -12.9559 -6.4662 21 6 6.3726 -10.1377 -4.6046 22 6 6.1162 -9.0569 -3.7861 23 6 3.9816 -5.0639 -1.3541 24 6 3.7168 -3.8486 -0.7540 25 1 3.6564 -2.2280 1.1763 26 1 3.7242 -0.3875 1.0778 27 1 3.4369 -1.9224 -3.5113 28 1 3.9173 -4.0811 -4.5912 29 1 4.3871 -6.4368 -4.3149 30 1 5.3925 -7.4140 -1.8648 31 1 3.6492 -7.7668 -1.9336 32 1 2.7538 -9.2972 -3.5831 33 1 3.1906 -11.2221 -5.0508 34 1 7.0130 -13.2421 -6.9480 35 1 4.8022 -13.6899 -7.0333 36 1 7.3880 -10.3733 -4.8875 37 1 6.9319 -8.4460 -3.4287 38 1 4.1310 -5.9451 -0.7478 39 1 3.6596 -3.7795 0.3222 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 REAL300018128532.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 23:37:40 Heat of formation + Delta-G solvation = 63.170818 kcal Electronic energy + Delta-G solvation = -23642.568975 eV Core-core repulsion = 19751.279753 eV Total energy + Delta-G solvation = -3891.289222 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 = 3.45 seconds Orbital eigenvalues (eV) -40.68902 -39.54607 -37.74198 -36.22856 -34.66384 -32.43377 -32.43052 -32.20491 -31.99135 -31.77657 -30.77206 -28.78879 -26.05957 -23.86313 -23.29547 -22.84652 -22.36366 -21.40344 -19.92604 -17.94859 -17.47306 -16.97521 -16.58391 -15.88460 -15.82917 -15.52627 -14.85455 -14.83286 -14.50072 -14.40033 -14.37663 -14.12116 -13.93919 -13.69345 -13.31788 -13.05729 -12.80865 -12.65384 -12.59164 -12.26740 -11.94283 -11.41802 -11.02073 -10.72184 -10.54531 -10.43719 -10.38664 -10.33817 -10.17602 -9.47316 -9.28949 -9.19627 -8.76773 -7.59202 -7.47677 -7.38096 -6.96118 -5.64101 -2.41322 -0.22956 0.00396 1.59078 1.71157 2.26983 3.22797 3.40276 3.60526 3.64730 3.84213 3.94631 3.96102 4.52719 4.67343 4.72802 4.81581 4.83609 4.95341 5.00586 5.09087 5.09921 5.20639 5.38264 5.40100 5.49837 5.59091 5.70489 5.78671 5.94950 5.98510 6.23962 6.30500 6.45612 6.48966 6.56485 6.84115 6.88440 6.93667 7.09483 7.13901 7.20166 7.26437 7.32066 7.48982 10.59893 11.01776 Molecular weight = 299.13amu Principal moments of inertia in cm(-1) A = 0.040464 B = 0.002157 C = 0.002130 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 691.809148 B =12978.211579 C =13144.281645 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.696 6.696 2 C 0.515 3.485 3 O -0.695 6.695 4 C -0.192 4.192 5 H 0.091 0.909 6 C -0.159 4.159 7 C -0.105 4.105 8 H 0.110 0.890 9 C -0.078 4.078 10 C -0.070 4.070 11 C -0.185 4.185 12 C 0.193 3.807 13 N -0.753 5.753 14 C 0.169 3.831 15 C -0.093 4.093 16 C -0.056 4.056 17 C -0.109 4.109 18 C 0.326 3.674 19 O -0.674 6.674 20 O -0.673 6.673 21 C -0.109 4.109 22 C -0.056 4.056 23 C -0.190 4.190 24 C -0.078 4.078 25 H 0.083 0.917 26 H 0.098 0.902 27 H 0.123 0.877 28 H 0.117 0.883 29 H 0.399 0.601 30 H 0.077 0.923 31 H 0.078 0.922 32 H 0.170 0.830 33 H 0.175 0.825 34 H 0.334 0.666 35 H 0.334 0.666 36 H 0.174 0.826 37 H 0.169 0.831 38 H 0.117 0.883 39 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.010 -24.551 -7.745 28.845 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 -0.613 6.613 2 C 0.351 3.649 3 O -0.611 6.611 4 C -0.213 4.213 5 H 0.109 0.891 6 C -0.196 4.196 7 C -0.123 4.123 8 H 0.128 0.872 9 C -0.080 4.080 10 C -0.089 4.089 11 C -0.207 4.207 12 C 0.093 3.907 13 N -0.387 5.387 14 C 0.045 3.955 15 C -0.093 4.093 16 C -0.074 4.074 17 C -0.126 4.126 18 C 0.316 3.684 19 O -0.504 6.504 20 O -0.502 6.502 21 C -0.127 4.127 22 C -0.075 4.075 23 C -0.212 4.212 24 C -0.097 4.097 25 H 0.101 0.899 26 H 0.116 0.884 27 H 0.141 0.859 28 H 0.135 0.865 29 H 0.233 0.767 30 H 0.095 0.905 31 H 0.096 0.904 32 H 0.187 0.813 33 H 0.192 0.808 34 H 0.169 0.831 35 H 0.169 0.831 36 H 0.192 0.808 37 H 0.186 0.814 38 H 0.134 0.866 39 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges 12.544 -23.150 -6.697 27.169 hybrid contribution 0.604 -2.358 -1.819 3.038 sum 13.147 -25.508 -8.516 29.934 Atomic orbital electron populations 1.90611 1.17911 1.90330 1.62407 1.17555 0.85875 0.85258 0.76222 1.90604 1.74064 1.33974 1.62495 1.24268 0.90083 1.04564 1.02378 0.89076 1.22821 1.01051 1.02031 0.93724 1.20823 1.03864 0.94793 0.92852 0.87229 1.19237 1.01333 0.94245 0.93197 1.20776 0.96983 0.97008 0.94093 1.20485 1.09404 0.91931 0.98846 1.17615 0.96097 0.84998 0.91990 1.44374 1.81689 1.04764 1.07856 1.20129 1.02460 0.81263 0.91683 1.20504 0.93003 0.97552 0.98287 1.21282 1.01220 0.90613 0.94267 1.21719 0.95748 0.97622 0.97544 1.28697 0.91708 0.65724 0.82318 1.93485 1.34533 1.49630 1.72702 1.93485 1.33308 1.50554 1.72834 1.21710 1.02142 0.91986 0.96834 1.21259 0.97917 0.93397 0.94882 1.20509 1.10155 0.98238 0.92331 1.20868 0.97338 0.91548 0.99908 0.89887 0.88385 0.85949 0.86517 0.76668 0.90463 0.90409 0.81311 0.80807 0.83121 0.83097 0.80833 0.81368 0.86554 0.85947 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 57. 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 -0.70 -25.82 18.00 -20.22 -0.36 -26.19 16 2 C 0.52 17.38 7.82 36.00 0.28 17.67 16 3 O -0.70 -24.96 17.37 -20.23 -0.35 -25.31 16 4 C -0.19 -4.97 5.90 -91.77 -0.54 -5.51 16 5 H 0.09 2.26 8.14 -51.93 -0.42 1.83 16 6 C -0.16 -3.38 9.38 -26.73 -0.25 -3.63 16 7 C -0.11 -2.25 5.61 -91.77 -0.52 -2.77 16 8 H 0.11 2.50 8.14 -51.93 -0.42 2.08 16 9 C -0.08 -1.36 5.61 -104.59 -0.59 -1.94 16 10 C -0.07 -1.06 9.73 -39.62 -0.39 -1.45 16 11 C -0.18 -2.23 9.90 -39.38 -0.39 -2.62 16 12 C 0.19 2.03 6.65 -83.79 -0.56 1.48 16 13 N -0.75 -4.84 5.73 -59.80 -0.34 -5.18 16 14 C 0.17 0.64 5.03 -5.19 -0.03 0.62 16 15 C -0.09 -0.24 5.26 -104.53 -0.55 -0.79 16 16 C -0.06 -0.14 9.68 -39.62 -0.38 -0.52 16 17 C -0.11 -0.51 9.75 -39.25 -0.38 -0.89 16 18 C 0.33 2.38 9.80 -38.72 -0.38 2.00 16 19 O -0.67 -9.60 17.25 -57.73 -1.00 -10.59 16 20 O -0.67 -9.62 17.25 -57.73 -1.00 -10.61 16 21 C -0.11 -0.50 9.75 -39.25 -0.38 -0.88 16 22 C -0.06 -0.13 9.68 -39.63 -0.38 -0.51 16 23 C -0.19 -2.20 9.31 -39.38 -0.37 -2.57 16 24 C -0.08 -1.15 9.29 -39.61 -0.37 -1.52 16 25 H 0.08 1.44 6.17 -51.93 -0.32 1.12 16 26 H 0.10 2.21 7.95 -51.93 -0.41 1.80 16 27 H 0.12 1.80 8.06 -52.48 -0.42 1.38 16 28 H 0.12 1.14 8.06 -52.48 -0.42 0.72 16 29 H 0.40 2.10 8.48 -40.82 -0.35 1.76 16 30 H 0.08 0.26 7.90 -51.93 -0.41 -0.15 16 31 H 0.08 0.29 7.88 -51.93 -0.41 -0.12 16 32 H 0.17 0.13 8.06 -52.49 -0.42 -0.30 16 33 H 0.17 0.84 7.77 -52.49 -0.41 0.44 16 34 H 0.33 3.86 8.90 45.56 0.41 4.27 16 35 H 0.33 3.88 8.90 45.56 0.41 4.28 16 36 H 0.17 0.80 7.77 -52.48 -0.41 0.39 16 37 H 0.17 0.05 8.06 -52.49 -0.42 -0.37 16 38 H 0.12 1.03 6.73 -52.48 -0.35 0.67 16 39 H 0.12 1.73 6.01 -52.49 -0.32 1.41 16 LS Contribution 346.73 15.07 5.23 5.23 Total: -1.00 -46.21 346.73 -9.10 -55.31 By element: Atomic # 1 Polarization: 26.32 SS G_CDS: -5.11 Total: 21.21 kcal Atomic # 6 Polarization: 2.32 SS G_CDS: -6.17 Total: -3.85 kcal Atomic # 7 Polarization: -4.84 SS G_CDS: -0.34 Total: -5.18 kcal Atomic # 8 Polarization: -70.00 SS G_CDS: -2.71 Total: -72.71 kcal Total LS contribution 5.23 Total: 5.23 kcal Total: -46.21 -9.10 -55.31 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. REAL300018128532.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 118.479 kcal (2) G-P(sol) polarization free energy of solvation -46.207 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 72.272 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.101 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -55.309 kcal (6) G-S(sol) free energy of system = (1) + (5) 63.171 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.45 seconds