Wall clock time and date at job start Thu Jan 16 2020 22:57:46 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 1.22364 * 1 3 3 O 1.22363 * 119.99460 * 2 1 4 4 C 1.47112 * 120.00414 * 179.97438 * 2 1 3 5 5 C 1.38871 * 120.58646 * 353.90293 * 4 2 1 6 6 C 1.39496 * 120.50566 * 180.02562 * 5 4 2 7 7 N 1.39713 * 119.23659 * 179.97438 * 6 5 4 8 8 C 1.46495 * 119.99871 * 0.02562 * 7 6 5 9 9 C 1.50700 * 109.47137 * 180.02562 * 8 7 6 10 10 C 1.38374 * 119.87405 * 269.72476 * 9 8 7 11 11 C 1.37976 * 120.11912 * 179.76374 * 10 9 8 12 12 C 1.39385 * 119.87903 * 0.52901 * 11 10 9 13 Xx 1.56995 * 120.12287 * 179.69913 * 12 11 10 14 13 O 1.42002 * 120.00027 * 180.02562 * 13 12 11 15 14 O 1.42000 * 120.00013 * 0.02787 * 13 12 11 16 15 C 1.39394 * 119.75652 * 359.72021 * 12 11 10 17 16 C 1.37974 * 119.87637 * 0.02562 * 16 12 11 18 17 C 1.37743 * 121.52869 * 359.97357 * 6 5 4 19 18 C 1.40441 * 120.52318 * 0.02785 * 18 6 5 20 19 C 1.40572 * 121.21237 * 180.02562 * 19 18 6 21 20 C 1.36187 * 119.63689 * 179.97438 * 20 19 18 22 21 C 1.39241 * 120.97667 * 0.04508 * 21 20 19 23 22 C 1.36360 * 120.91652 * 359.97224 * 22 21 20 24 23 C 1.39946 * 119.65422 * 0.02562 * 23 22 21 25 24 H 1.08007 * 119.74558 * 359.97438 * 5 4 2 26 25 H 0.97001 * 119.99764 * 180.02562 * 7 6 5 27 26 H 1.09002 * 109.46774 * 299.99693 * 8 7 6 28 27 H 1.09000 * 109.47444 * 59.99843 * 8 7 6 29 28 H 1.08004 * 119.93766 * 0.02562 * 10 9 8 30 29 H 1.08000 * 120.05900 * 180.22857 * 11 10 9 31 30 H 0.96699 * 113.99748 * 180.02562 * 14 13 12 32 31 H 0.96703 * 113.99998 * 179.97438 * 15 13 12 33 32 H 1.07995 * 120.06043 * 180.02562 * 16 12 11 34 33 H 1.07997 * 119.93815 * 180.02562 * 17 16 12 35 34 H 1.07997 * 119.73724 * 180.02562 * 18 6 5 36 35 H 1.08000 * 120.18478 * 359.97438 * 20 19 18 37 36 H 1.08005 * 119.51143 * 180.02562 * 21 20 19 38 37 H 1.07997 * 119.53730 * 180.25898 * 22 21 20 39 38 H 1.08003 * 120.17342 * 179.97438 * 23 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 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9593 -1.2740 0.0006 5 6 1.2832 -2.4803 0.1281 6 6 1.9825 -3.6873 0.1290 7 7 1.2757 -4.8854 0.2594 8 6 -0.1830 -4.8644 0.3926 9 6 -0.6964 -6.2757 0.5175 10 6 -1.0465 -6.9848 -0.6180 11 6 -1.5124 -8.2790 -0.5098 12 6 -1.6407 -8.8681 0.7469 13 8 -2.3071 -10.9353 2.1587 14 8 -2.5319 -11.0699 -0.2869 15 6 -1.2914 -8.1474 1.8877 16 6 -0.8216 -6.8557 1.7676 17 6 3.3538 -3.7254 0.0042 18 6 4.0912 -2.5375 -0.1280 19 6 5.4909 -2.5595 -0.2568 20 6 6.1740 -1.3882 -0.3836 21 6 5.5067 -0.1661 -0.3867 22 6 4.1499 -0.1084 -0.2634 23 6 3.4157 -1.2924 -0.1312 24 1 0.2078 -2.4839 0.2282 25 1 1.7509 -5.7310 0.2618 26 1 -0.4585 -4.2979 1.2822 27 1 -0.6216 -4.3944 -0.4876 28 1 -0.9508 -6.5258 -1.5909 29 1 -1.7819 -8.8329 -1.3970 30 1 -2.6445 -11.8413 2.1378 31 1 -2.8508 -11.9648 -0.1067 32 1 -1.3885 -8.5991 2.8638 33 1 -0.5503 -6.2965 2.6508 34 1 3.8658 -4.6762 0.0080 35 1 6.0216 -3.5001 -0.2553 36 1 7.2493 -1.4075 -0.4828 37 1 6.0712 0.7484 -0.4928 38 1 3.6446 0.8461 -0.2669 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) 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 REAL300018043473.mol2 39 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 22:57:46 Heat of formation + Delta-G solvation = 61.844563 kcal Electronic energy + Delta-G solvation = -25181.705679 eV Core-core repulsion = 21189.444284 eV Total energy + Delta-G solvation = -3992.261395 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.118 amu Computer time = 4.21 seconds Orbital eigenvalues (eV) -40.46928 -39.55387 -37.21829 -37.00413 -34.31663 -32.55791 -32.23177 -32.22326 -31.80603 -31.61113 -31.32313 -28.87875 -28.12049 -25.50301 -23.65240 -23.43971 -22.10361 -21.75603 -21.19459 -18.82220 -17.35752 -16.81264 -16.35695 -16.14903 -15.87895 -15.64893 -14.92106 -14.66961 -14.62468 -14.60016 -14.16071 -14.14007 -13.91100 -13.84738 -13.29816 -13.21982 -13.03938 -12.57485 -12.47352 -12.41598 -12.19113 -12.12677 -11.38634 -11.11067 -10.49692 -10.42281 -10.35022 -10.26793 -10.14653 -9.95362 -9.24823 -9.13095 -8.91597 -7.78166 -7.73689 -7.55637 -7.37740 -6.75128 -5.48707 -2.23948 -0.02240 0.20600 1.16521 1.75620 2.48443 2.66473 3.51206 3.59479 3.60078 3.80826 3.92238 4.06925 4.18684 4.72460 4.72787 5.00261 5.07439 5.07633 5.26481 5.29134 5.36022 5.42172 5.55543 5.61893 5.65299 5.67297 5.82655 5.84671 5.88950 5.94510 6.10937 6.45036 6.60002 6.66199 6.71361 6.90607 7.02043 7.23164 7.25970 7.29594 7.42744 7.47648 7.63004 7.75363 7.86009 10.26969 10.66049 Molecular weight = 309.12amu Principal moments of inertia in cm(-1) A = 0.020712 B = 0.002819 C = 0.002589 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1351.532203 B = 9930.427854 C =10814.283066 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.679 6.679 2 C 0.523 3.477 3 O -0.673 6.673 4 C -0.065 4.065 5 C -0.157 4.157 6 C 0.214 3.786 7 N -0.752 5.752 8 C 0.164 3.836 9 C -0.087 4.087 10 C -0.056 4.056 11 C -0.109 4.109 12 C 0.327 3.673 13 O -0.678 6.678 14 O -0.678 6.678 15 C -0.109 4.109 16 C -0.056 4.056 17 C -0.218 4.218 18 C -0.010 4.010 19 C -0.146 4.146 20 C -0.106 4.106 21 C -0.169 4.169 22 C -0.071 4.071 23 C -0.075 4.075 24 H 0.130 0.870 25 H 0.397 0.603 26 H 0.082 0.918 27 H 0.082 0.918 28 H 0.171 0.829 29 H 0.174 0.826 30 H 0.332 0.668 31 H 0.332 0.668 32 H 0.174 0.826 33 H 0.171 0.829 34 H 0.113 0.887 35 H 0.113 0.887 36 H 0.109 0.891 37 H 0.113 0.887 38 H 0.173 0.827 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 2.015 -14.842 0.609 14.990 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 -0.595 6.595 2 C 0.358 3.642 3 O -0.589 6.589 4 C -0.069 4.069 5 C -0.177 4.177 6 C 0.114 3.886 7 N -0.385 5.385 8 C 0.039 3.961 9 C -0.088 4.088 10 C -0.074 4.074 11 C -0.127 4.127 12 C 0.317 3.683 13 O -0.507 6.507 14 O -0.507 6.507 15 C -0.127 4.127 16 C -0.074 4.074 17 C -0.242 4.242 18 C -0.011 4.011 19 C -0.165 4.165 20 C -0.124 4.124 21 C -0.188 4.188 22 C -0.088 4.088 23 C -0.076 4.076 24 H 0.148 0.852 25 H 0.231 0.769 26 H 0.100 0.900 27 H 0.100 0.900 28 H 0.188 0.812 29 H 0.191 0.809 30 H 0.167 0.833 31 H 0.167 0.833 32 H 0.191 0.809 33 H 0.188 0.812 34 H 0.131 0.869 35 H 0.132 0.868 36 H 0.127 0.873 37 H 0.131 0.869 38 H 0.190 0.810 Dipole moment (debyes) X Y Z Total from point charges 2.086 -13.009 0.502 13.184 hybrid contribution -0.412 -3.116 0.215 3.151 sum 1.674 -16.125 0.717 16.227 Atomic orbital electron populations 1.90754 1.17020 1.90204 1.61522 1.16548 0.85911 0.84595 0.77114 1.90538 1.72690 1.33754 1.61946 1.23927 0.92568 0.98863 0.91506 1.21015 1.00162 0.89987 1.06561 1.17571 0.90740 0.85537 0.94755 1.44457 1.04119 1.06001 1.83948 1.20216 0.82111 0.89899 1.03839 1.20573 0.97808 0.97571 0.92814 1.21308 0.96459 0.88832 1.00763 1.21711 1.00035 0.93358 0.97566 1.28678 0.98069 0.48489 0.93085 1.93496 1.90358 1.32016 1.34813 1.93496 1.90547 1.32348 1.34286 1.21710 0.98876 0.91539 1.00543 1.21302 0.96954 0.89859 0.99261 1.20194 0.91536 0.97091 1.15367 1.17737 0.93122 0.92283 0.97952 1.20714 0.92810 0.97744 1.05200 1.20744 0.99002 0.92998 0.99664 1.20844 0.95080 0.97104 1.05741 1.22399 0.93481 1.01246 0.91629 1.19159 0.92703 0.92674 1.03058 0.85233 0.76874 0.90032 0.89979 0.81205 0.80851 0.83305 0.83304 0.80855 0.81218 0.86897 0.86849 0.87256 0.86936 0.81027 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 66. 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 -22.61 17.27 -20.60 -0.36 -22.97 16 2 C 0.52 16.23 7.97 34.33 0.27 16.50 16 3 O -0.67 -22.05 14.45 -20.60 -0.30 -22.34 16 4 C -0.07 -1.65 6.04 -102.85 -0.62 -2.27 16 5 C -0.16 -3.23 8.82 -38.88 -0.34 -3.58 16 6 C 0.21 3.47 6.62 -83.98 -0.56 2.91 16 7 N -0.75 -8.19 5.72 -59.95 -0.34 -8.53 16 8 C 0.16 1.44 5.00 -5.20 -0.03 1.41 16 9 C -0.09 -0.53 5.26 -104.52 -0.55 -1.08 16 10 C -0.06 -0.30 9.68 -39.63 -0.38 -0.68 16 11 C -0.11 -0.76 9.75 -39.25 -0.38 -1.15 16 12 C 0.33 3.11 9.80 -38.72 -0.38 2.73 16 13 O -0.68 -10.84 17.25 -57.73 -1.00 -11.84 16 14 O -0.68 -10.84 17.25 -57.73 -1.00 -11.84 16 15 C -0.11 -0.76 9.75 -39.25 -0.38 -1.14 16 16 C -0.06 -0.30 9.68 -39.63 -0.38 -0.68 16 17 C -0.22 -3.59 9.55 -38.93 -0.37 -3.96 16 18 C -0.01 -0.20 5.74 -106.88 -0.61 -0.81 16 19 C -0.15 -2.42 9.77 -39.44 -0.39 -2.81 16 20 C -0.11 -1.72 9.95 -39.95 -0.40 -2.12 16 21 C -0.17 -3.11 9.96 -39.89 -0.40 -3.51 16 22 C -0.07 -1.59 9.27 -39.62 -0.37 -1.96 16 23 C -0.07 -1.72 5.90 -104.74 -0.62 -2.34 16 24 H 0.13 2.62 6.19 -52.48 -0.32 2.30 16 25 H 0.40 3.45 8.45 -40.82 -0.34 3.11 16 26 H 0.08 0.76 7.84 -51.93 -0.41 0.35 16 27 H 0.08 0.76 7.85 -51.93 -0.41 0.36 16 28 H 0.17 0.62 8.06 -52.48 -0.42 0.19 16 29 H 0.17 1.19 7.77 -52.49 -0.41 0.78 16 30 H 0.33 4.39 8.90 45.56 0.41 4.80 16 31 H 0.33 4.39 8.90 45.56 0.41 4.80 16 32 H 0.17 1.19 7.77 -52.49 -0.41 0.78 16 33 H 0.17 0.61 8.06 -52.49 -0.42 0.19 16 34 H 0.11 1.50 8.06 -52.49 -0.42 1.08 16 35 H 0.11 1.52 8.06 -52.49 -0.42 1.10 16 36 H 0.11 1.40 8.06 -52.48 -0.42 0.98 16 37 H 0.11 1.77 8.06 -52.49 -0.42 1.35 16 38 H 0.17 4.38 5.02 -52.48 -0.26 4.11 16 LS Contribution 337.49 15.07 5.09 5.09 Total: -1.00 -41.61 337.49 -9.08 -50.68 By element: Atomic # 1 Polarization: 30.57 SS G_CDS: -4.29 Total: 26.28 kcal Atomic # 6 Polarization: 2.36 SS G_CDS: -6.88 Total: -4.53 kcal Atomic # 7 Polarization: -8.19 SS G_CDS: -0.34 Total: -8.53 kcal Atomic # 8 Polarization: -66.34 SS G_CDS: -2.64 Total: -68.99 kcal Total LS contribution 5.09 Total: 5.09 kcal Total: -41.61 -9.08 -50.68 kcal The number of atoms in the molecule is 38 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. REAL300018043473.mol2 39 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 112.528 kcal (2) G-P(sol) polarization free energy of solvation -41.607 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 70.920 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -9.076 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.683 kcal (6) G-S(sol) free energy of system = (1) + (5) 61.845 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.21 seconds