Wall clock time and date at job start Mon Jan 13 2020 20:43:26 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 1.21519 * 1 3 3 C 1.48093 * 120.00126 * 2 1 4 4 C 1.39532 * 120.02351 * 39.75678 * 3 2 1 5 5 C 1.37874 * 119.97756 * 179.97438 * 4 3 2 6 6 C 1.39338 * 120.02528 * 0.02562 * 5 4 3 7 Xx 1.56994 * 119.97603 * 179.97438 * 6 5 4 8 7 O 1.41999 * 120.00257 * 359.97438 * 7 6 5 9 8 O 1.42003 * 119.99840 * 179.97438 * 7 6 5 10 9 C 1.39339 * 120.04549 * 359.97438 * 6 5 4 11 10 C 1.37881 * 120.02038 * 359.97438 * 10 6 5 12 11 N 1.34780 * 119.99945 * 180.02562 * 2 1 3 13 12 C 1.47076 * 120.87976 * 185.51045 * 12 2 1 14 13 C 1.53698 * 108.27828 * 128.75481 * 13 12 2 15 14 N 1.46897 * 109.25268 * 54.08295 * 14 13 12 16 15 C 1.46903 * 110.99883 * 172.60963 * 15 14 13 17 16 C 1.50695 * 109.47163 * 294.30103 * 16 15 14 18 17 N 1.32101 * 126.53680 * 269.68791 * 17 16 15 19 18 N 1.28946 * 107.64499 * 179.87063 * 18 17 16 20 19 N 1.28787 * 108.88848 * 0.39815 * 19 18 17 21 20 N 1.28945 * 108.89246 * 359.75085 * 20 19 18 22 21 C 1.46899 * 111.27278 * 296.75495 * 15 14 13 23 22 C 1.47078 * 120.88235 * 5.79094 * 12 2 1 24 23 H 1.08004 * 120.00653 * 0.28487 * 4 3 2 25 24 H 1.08002 * 119.98845 * 180.02562 * 5 4 3 26 25 H 0.96698 * 114.00202 * 179.97438 * 8 7 6 27 26 H 0.96698 * 113.99720 * 179.97438 * 9 7 6 28 27 H 1.07993 * 119.99057 * 179.97438 * 10 6 5 29 28 H 1.07996 * 120.00741 * 180.02562 * 11 10 6 30 29 H 1.08999 * 109.63297 * 248.52173 * 13 12 2 31 30 H 1.09001 * 109.63256 * 9.10744 * 13 12 2 32 31 H 1.09005 * 109.64829 * 294.08335 * 14 13 12 33 32 H 1.08993 * 109.44555 * 173.95850 * 14 13 12 34 33 H 1.08997 * 109.47264 * 54.30045 * 16 15 14 35 34 H 1.08999 * 109.47144 * 174.30060 * 16 15 14 36 35 H 1.08997 * 109.49231 * 303.15282 * 22 15 14 37 36 H 1.08996 * 109.50002 * 183.06343 * 22 15 14 38 37 H 1.09000 * 109.62876 * 350.89637 * 23 12 2 39 38 H 1.09000 * 109.63088 * 111.28421 * 23 12 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 1.2152 0.0000 0.0000 3 6 1.9557 1.2825 0.0000 4 6 1.5005 2.3515 0.7726 5 6 2.1909 3.5449 0.7723 6 6 3.3426 3.6839 0.0004 7 8 3.6635 6.1313 0.7865 8 8 5.3016 5.1856 -0.7855 9 6 3.7981 2.6171 -0.7715 10 6 3.1097 1.4224 -0.7718 11 7 1.8891 -1.1672 -0.0005 12 6 3.3546 -1.1928 0.1207 13 6 3.7281 -2.1687 1.2478 14 7 3.1043 -3.4726 0.9861 15 6 3.5753 -4.4831 1.9427 16 6 5.0460 -4.7314 1.7276 17 7 5.5822 -5.6319 0.9234 18 7 6.8638 -5.5279 1.0193 19 7 7.1445 -4.5970 1.8639 20 7 6.0449 -4.0940 2.3116 21 6 1.6386 -3.3751 1.0026 22 6 1.1790 -2.4489 -0.1285 23 1 0.6104 2.2424 1.3745 24 1 1.8389 4.3723 1.3706 25 1 4.2119 6.9252 0.7223 26 1 5.7149 6.0574 -0.7212 27 1 4.6905 2.7259 -1.3697 28 1 3.4631 0.5955 -1.3698 29 1 3.7940 -1.5283 -0.8187 30 1 3.7195 -0.1947 0.3630 31 1 3.3722 -1.7801 2.2020 32 1 4.8113 -2.2844 1.2834 33 1 3.4122 -4.1250 2.9592 34 1 3.0242 -5.4112 1.7916 35 1 1.3118 -2.9696 1.9601 36 1 1.2064 -4.3655 0.8598 37 1 0.1047 -2.2815 -0.0510 38 1 1.4105 -2.9011 -1.0928 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 REAL300019950706.mol2 39 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 20:43:26 Heat of formation + Delta-G solvation = 188.753473 kcal Electronic energy + Delta-G solvation = -26332.689939 eV Core-core repulsion = 22255.549930 eV Total energy + Delta-G solvation = -4077.140010 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.142 amu Computer time = 0.88 seconds Orbital eigenvalues (eV) -41.26869 -41.07048 -39.36754 -37.98952 -35.03114 -32.53195 -32.27268 -32.05125 -31.64867 -30.86879 -30.56563 -30.38637 -27.77037 -24.95070 -24.25878 -23.55363 -23.25458 -21.42171 -20.60660 -19.82038 -19.46947 -17.94688 -16.94916 -16.20304 -15.87816 -15.49994 -15.44571 -15.18582 -14.90509 -14.82053 -14.62928 -14.51464 -14.07856 -13.94822 -13.75920 -13.62306 -13.47168 -13.06891 -12.49057 -12.24254 -11.88830 -11.76821 -11.46076 -11.31289 -11.03554 -10.51774 -10.39385 -10.30372 -10.17424 -10.04880 -9.99765 -9.14243 -9.08444 -8.93684 -8.38187 -8.35681 -8.14182 -7.69712 -5.49748 -2.30000 -0.26310 0.14076 2.00326 2.41295 2.72548 3.53379 3.68559 3.75126 3.80071 4.00815 4.06041 4.51152 4.54609 4.64741 4.78856 4.84660 4.89722 4.97564 5.04830 5.12797 5.14986 5.24382 5.31057 5.35448 5.46806 5.54978 5.63386 5.73426 5.74653 5.98231 6.01532 6.06929 6.25891 6.91471 7.15508 7.26663 7.27489 7.45708 7.50331 7.61058 7.97245 8.05229 8.57171 11.33394 Molecular weight = 304.14amu Principal moments of inertia in cm(-1) A = 0.014878 B = 0.003846 C = 0.003224 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1881.517069 B = 7278.135975 C = 8682.396371 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.528 6.528 2 C 0.562 3.438 3 C -0.117 4.117 4 C -0.024 4.024 5 C -0.112 4.112 6 C 0.337 3.663 7 O -0.672 6.672 8 O -0.664 6.664 9 C -0.111 4.111 10 C -0.047 4.047 11 N -0.599 5.599 12 C 0.099 3.901 13 C 0.044 3.956 14 N -0.530 5.530 15 C 0.176 3.824 16 C 0.058 3.942 17 N -0.375 5.375 18 N -0.198 5.198 19 N -0.197 5.197 20 N -0.390 5.390 21 C 0.042 3.958 22 C 0.119 3.881 23 H 0.175 0.825 24 H 0.179 0.821 25 H 0.334 0.666 26 H 0.335 0.665 27 H 0.181 0.819 28 H 0.175 0.825 29 H 0.086 0.914 30 H 0.090 0.910 31 H 0.037 0.963 32 H 0.105 0.895 33 H 0.040 0.960 34 H 0.082 0.918 35 H 0.037 0.963 36 H 0.091 0.909 37 H 0.097 0.903 38 H 0.082 0.918 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -14.422 12.765 -3.381 19.554 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 -0.405 6.405 2 C 0.349 3.651 3 C -0.120 4.120 4 C -0.042 4.042 5 C -0.130 4.130 6 C 0.326 3.674 7 O -0.501 6.501 8 O -0.493 6.493 9 C -0.129 4.129 10 C -0.065 4.065 11 N -0.331 5.331 12 C -0.024 4.024 13 C -0.085 4.085 14 N -0.256 5.256 15 C 0.046 3.954 16 C -0.224 4.224 17 N -0.240 5.240 18 N -0.190 5.190 19 N -0.189 5.189 20 N -0.256 5.256 21 C -0.087 4.087 22 C -0.003 4.003 23 H 0.192 0.808 24 H 0.196 0.804 25 H 0.169 0.831 26 H 0.170 0.830 27 H 0.198 0.802 28 H 0.192 0.808 29 H 0.104 0.896 30 H 0.108 0.892 31 H 0.055 0.945 32 H 0.123 0.877 33 H 0.058 0.942 34 H 0.100 0.900 35 H 0.055 0.945 36 H 0.109 0.891 37 H 0.115 0.885 38 H 0.100 0.900 Dipole moment (debyes) X Y Z Total from point charges -14.584 11.095 -3.995 18.755 hybrid contribution 0.293 2.370 0.949 2.570 sum -14.291 13.466 -3.046 19.870 Atomic orbital electron populations 1.90822 1.12732 1.86799 1.50143 1.17919 0.86893 0.82894 0.77369 1.20469 0.96225 0.96036 0.99259 1.21269 0.98652 0.86965 0.97326 1.21608 0.91868 0.99267 1.00218 1.28772 0.83186 0.56396 0.99005 1.93492 1.50296 1.33335 1.72970 1.93494 1.51729 1.31551 1.72493 1.21615 1.03895 0.87161 1.00229 1.21643 0.92193 0.94314 0.98340 1.48177 1.08320 1.05876 1.70711 1.22470 0.78461 1.00468 1.00975 1.22541 1.02426 0.88361 0.95167 1.61844 1.04748 1.06672 1.52301 1.19728 0.89131 0.94236 0.92286 1.24912 0.96246 0.99401 1.01824 1.74622 1.02657 1.23702 1.23013 1.77981 1.06657 1.16946 1.17406 1.77948 1.20600 1.09150 1.11193 1.74593 0.96104 1.27928 1.26951 1.22458 0.88999 1.00122 0.97167 1.21845 0.97492 0.81350 0.99644 0.80805 0.80371 0.83122 0.82990 0.80226 0.80774 0.89563 0.89200 0.94472 0.87675 0.94159 0.89992 0.94490 0.89103 0.88452 0.89953 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.53 -6.79 16.37 5.35 0.09 -6.71 16 2 C 0.56 5.72 7.34 -12.21 -0.09 5.63 16 3 C -0.12 -0.89 5.15 -104.89 -0.54 -1.43 16 4 C -0.02 -0.15 9.62 -39.23 -0.38 -0.53 16 5 C -0.11 -0.80 9.74 -39.31 -0.38 -1.19 16 6 C 0.34 3.24 9.79 -38.76 -0.38 2.86 16 7 O -0.67 -10.51 17.23 -57.73 -0.99 -11.50 16 8 O -0.66 -10.53 17.23 -57.73 -0.99 -11.53 16 9 C -0.11 -0.83 9.74 -39.30 -0.38 -1.21 16 10 C -0.05 -0.30 7.39 -39.23 -0.29 -0.59 16 11 N -0.60 -6.21 3.00 -173.20 -0.52 -6.73 16 12 C 0.10 1.06 5.02 -3.36 -0.02 1.04 16 13 C 0.04 0.66 5.49 -3.46 -0.02 0.64 16 14 N -0.53 -8.49 4.62 -235.47 -1.09 -9.58 16 15 C 0.18 3.38 5.59 -4.98 -0.03 3.35 16 16 C 0.06 1.50 6.97 -156.73 -1.09 0.41 16 17 N -0.38 -10.79 12.43 32.43 0.40 -10.39 16 18 N -0.20 -6.06 13.47 60.35 0.81 -5.25 16 19 N -0.20 -5.98 13.47 60.35 0.81 -5.17 16 20 N -0.39 -10.89 11.52 32.43 0.37 -10.52 16 21 C 0.04 0.50 5.62 -3.70 -0.02 0.48 16 22 C 0.12 1.25 6.61 -3.60 -0.02 1.22 16 23 H 0.17 0.84 8.06 -52.48 -0.42 0.41 16 24 H 0.18 1.17 7.75 -52.49 -0.41 0.77 16 25 H 0.33 4.29 8.90 45.56 0.41 4.70 16 26 H 0.33 4.36 8.90 45.56 0.41 4.77 16 27 H 0.18 1.29 7.75 -52.49 -0.41 0.88 16 28 H 0.18 0.84 6.48 -52.49 -0.34 0.50 16 29 H 0.09 0.92 8.05 -51.93 -0.42 0.50 16 30 H 0.09 0.76 4.89 -51.93 -0.25 0.51 16 31 H 0.04 0.54 8.14 -51.93 -0.42 0.12 16 32 H 0.11 2.01 6.38 -51.93 -0.33 1.68 16 33 H 0.04 0.74 8.12 -51.93 -0.42 0.31 16 34 H 0.08 1.46 7.97 -51.93 -0.41 1.05 16 35 H 0.04 0.44 8.14 -51.93 -0.42 0.02 16 36 H 0.09 0.98 7.99 -51.93 -0.41 0.56 16 37 H 0.10 0.98 7.04 -51.93 -0.37 0.62 16 38 H 0.08 0.85 8.14 -51.93 -0.42 0.42 16 LS Contribution 326.13 15.07 4.91 4.91 Total: -1.00 -39.44 326.13 -4.49 -43.93 By element: Atomic # 1 Polarization: 22.47 SS G_CDS: -4.65 Total: 17.82 kcal Atomic # 6 Polarization: 14.33 SS G_CDS: -3.64 Total: 10.69 kcal Atomic # 7 Polarization: -48.42 SS G_CDS: 0.79 Total: -47.63 kcal Atomic # 8 Polarization: -27.83 SS G_CDS: -1.90 Total: -29.73 kcal Total LS contribution 4.91 Total: 4.91 kcal Total: -39.44 -4.49 -43.93 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. REAL300019950706.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 232.686 kcal (2) G-P(sol) polarization free energy of solvation -39.444 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 193.242 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.488 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -43.932 kcal (6) G-S(sol) free energy of system = (1) + (5) 188.753 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.88 seconds