Wall clock time and date at job start Wed Jan 15 2020 09:47:14 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 C 2 2 C 1.50706 * 1 3 3 C 1.38206 * 119.99793 * 2 1 4 4 C 1.38265 * 119.99732 * 180.02562 * 3 2 1 5 5 C 1.38211 * 120.00103 * 359.97438 * 4 3 2 6 6 C 1.38256 * 119.99959 * 359.97158 * 5 4 3 7 7 C 1.38220 * 120.00031 * 359.81809 * 6 5 4 8 8 C 1.50698 * 119.99956 * 179.97438 * 7 6 5 9 9 C 1.50695 * 109.47381 * 264.99946 * 8 7 6 10 10 O 1.21919 * 119.99878 * 90.00220 * 9 8 7 11 11 O 1.21927 * 120.00469 * 270.00232 * 9 8 7 12 12 N 1.46897 * 109.47469 * 25.00261 * 8 7 6 13 13 H 1.00897 * 109.46921 * 300.00217 * 12 8 7 14 14 C 1.46900 * 109.47644 * 179.97438 * 12 8 7 15 15 C 1.46909 * 109.47195 * 59.99669 * 12 8 7 16 16 C 1.50695 * 109.47160 * 185.00607 * 15 12 8 17 17 C 1.38218 * 119.99478 * 270.26983 * 16 15 12 18 18 C 1.38263 * 119.99650 * 180.02562 * 17 16 15 19 19 C 1.38216 * 119.99929 * 359.97438 * 18 17 16 20 20 C 1.38253 * 119.99931 * 359.97438 * 19 18 17 21 Xx 1.81005 * 119.99575 * 179.97438 * 20 19 18 22 21 F 9.27677 * 146.26932 * 150.73713 * 2 1 3 23 22 F 1.61001 * 89.99766 * 314.99543 * 21 20 19 24 23 F 1.61002 * 89.99883 * 134.99582 * 21 20 19 25 24 F 1.60991 * 90.00235 * 44.99658 * 21 20 19 26 25 F 1.61000 * 89.99815 * 224.99570 * 21 20 19 27 26 C 1.38214 * 120.00303 * 359.80806 * 20 19 18 28 27 H 1.09001 * 109.46953 * 270.26752 * 1 2 3 29 28 H 1.09000 * 109.47318 * 30.26350 * 1 2 3 30 29 H 1.09000 * 109.47161 * 150.26981 * 1 2 3 31 30 H 1.07998 * 120.00318 * 359.97438 * 3 2 1 32 31 H 1.08001 * 119.99531 * 179.97438 * 4 3 2 33 32 H 1.08001 * 120.00278 * 179.97438 * 5 4 3 34 33 H 1.07998 * 120.00126 * 179.97438 * 6 5 4 35 34 H 1.09002 * 109.47134 * 145.00216 * 8 7 6 36 35 H 1.08999 * 109.46317 * 60.00081 * 14 12 8 37 36 H 1.08999 * 109.47376 * 179.97438 * 14 12 8 38 37 H 1.08994 * 109.46818 * 300.00133 * 14 12 8 39 38 H 1.09000 * 109.46685 * 305.00272 * 15 12 8 40 39 H 1.08999 * 109.47020 * 64.99803 * 15 12 8 41 40 H 1.07992 * 119.99976 * 359.97438 * 17 16 15 42 41 H 1.07997 * 119.99749 * 179.97438 * 18 17 16 43 42 H 1.07994 * 119.99473 * 179.97438 * 19 18 17 44 43 H 1.07997 * 119.99914 * 180.02562 * 27 20 19 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 6 1.5071 0.0000 0.0000 3 6 2.1981 1.1969 0.0000 4 6 3.5807 1.1969 -0.0005 5 6 4.2718 0.0000 -0.0005 6 6 3.5805 -1.1974 0.0006 7 6 2.1983 -1.1974 0.0055 8 6 1.4448 -2.5025 0.0062 9 6 1.0813 -2.8734 -1.4085 10 8 1.8449 -3.5493 -2.0768 11 8 0.0237 -2.4977 -1.8847 12 7 2.2890 -3.5551 0.5869 13 1 3.1301 -3.6525 0.0381 14 6 1.5544 -4.8271 0.5881 15 6 2.6434 -3.1935 1.9660 16 6 3.6078 -4.2103 2.5199 17 6 3.1308 -5.3296 3.1756 18 6 4.0156 -6.2623 3.6843 19 6 5.3771 -6.0756 3.5366 20 6 5.8542 -4.9565 2.8798 21 9 9.2222 -4.4939 2.5180 22 9 7.8598 -5.1199 4.2284 23 9 7.4145 -4.3036 1.1456 24 9 7.8022 -6.2538 2.2548 25 9 7.4722 -3.1697 3.1192 26 6 4.9695 -4.0264 2.3673 27 1 -0.3633 0.0048 1.0277 28 1 -0.3634 0.8876 -0.5179 29 1 -0.3633 -0.8924 -0.5096 30 1 1.6581 2.1322 -0.0004 31 1 4.1206 2.1323 -0.0010 32 1 5.3518 -0.0001 -0.0014 33 1 4.1205 -2.1327 0.0002 34 1 0.5362 -2.3971 0.5990 35 1 1.2912 -5.0956 -0.4350 36 1 2.1810 -5.6082 1.0186 37 1 0.6460 -4.7215 1.1811 38 1 3.1094 -2.2082 1.9749 39 1 1.7427 -3.1749 2.5795 40 1 2.0670 -5.4752 3.2913 41 1 3.6429 -7.1367 4.1970 42 1 6.0682 -6.8040 3.9343 43 1 5.3422 -3.1524 1.8539 RHF calculation, no. of doubly occupied orbitals= 69 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) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE 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 REAL300010613776.mol2 44 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Wed Jan 15 2020 09:47:14 Heat of formation + Delta-G solvation = 396.283160 kcal Electronic energy + Delta-G solvation = -36830.321216 eV Core-core repulsion = 31161.636899 eV Total energy + Delta-G solvation = -5668.684316 eV No. of doubly occupied orbitals = 69 Molecular weight (most abundant/longest-lived isotopes) = 363.135 amu Computer time = 36.43 seconds Orbital eigenvalues (eV) -44.23788 -44.06234 -44.03150 -43.94118 -43.86454 -43.74793 -41.78204 -40.13984 -38.89218 -34.90346 -34.78596 -33.95802 -33.58584 -33.01094 -30.03953 -29.31857 -27.75640 -26.84516 -24.89745 -24.09468 -23.39634 -22.53232 -21.25466 -19.66292 -19.14934 -18.94612 -18.24509 -17.92932 -17.28275 -16.94571 -16.55299 -16.29447 -15.92848 -15.73427 -15.69333 -15.54560 -15.31024 -14.97371 -14.93893 -14.76568 -14.60954 -14.56963 -14.44911 -14.37451 -14.26042 -14.23208 -14.14559 -14.02087 -13.96121 -13.83240 -13.75122 -13.73551 -13.64851 -13.61801 -13.39016 -13.24717 -13.11350 -12.45945 -12.29800 -12.12700 -11.91470 -11.75787 -11.48557 -11.13456 -10.43575 -9.97510 -9.90982 -9.77673 -9.27081 -5.14426 -4.62192 -3.80076 -1.72340 -1.51237 -0.13477 0.12169 0.18211 0.93033 1.43943 1.94975 1.96613 2.08478 2.23966 2.40070 2.40964 2.48500 2.55947 2.73284 2.88885 3.05112 3.14268 3.23511 3.28788 3.34584 3.50269 3.51222 3.56861 3.66412 3.68002 3.78759 3.84754 3.90462 3.94356 3.97125 3.98077 4.20982 4.29287 4.51617 4.62459 4.70999 4.79928 5.08403 5.28522 5.32088 5.43207 5.73389 8.20182 8.43421 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.145 4.145 2 C -0.047 4.047 3 C -0.109 4.109 4 C -0.104 4.104 5 C -0.113 4.113 6 C -0.132 4.132 7 C -0.104 4.104 8 C -0.005 4.005 9 C 0.501 3.499 10 O -0.659 6.659 11 O -0.624 6.624 12 N -0.365 5.365 13 H 0.426 0.574 14 C -0.050 4.050 15 C 0.029 3.971 16 C -0.093 4.093 17 C -0.079 4.079 18 C -0.056 4.056 19 C -0.083 4.083 20 C 0.366 3.634 21 F -0.095 7.095 22 F -0.164 7.164 23 F -0.167 7.167 24 F -0.161 7.161 25 F -0.171 7.171 26 C -0.092 4.092 27 H 0.070 0.930 28 H 0.073 0.927 29 H 0.103 0.897 30 H 0.131 0.869 31 H 0.130 0.870 32 H 0.130 0.870 33 H 0.110 0.890 34 H 0.141 0.859 35 H 0.140 0.860 36 H 0.112 0.888 37 H 0.119 0.881 38 H 0.149 0.851 39 H 0.153 0.847 40 H 0.175 0.825 41 H 0.188 0.812 42 H 0.187 0.813 43 H 0.186 0.814 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -6.171 -3.706 13.894 15.648 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 C -0.201 4.201 2 C -0.047 4.047 3 C -0.127 4.127 4 C -0.122 4.122 5 C -0.131 4.131 6 C -0.151 4.151 7 C -0.105 4.105 8 C -0.110 4.110 9 C 0.330 3.670 10 O -0.573 6.573 11 O -0.534 6.534 12 N 0.055 4.945 13 H 0.265 0.735 14 C -0.192 4.192 15 C -0.092 4.092 16 C -0.093 4.093 17 C -0.097 4.097 18 C -0.073 4.073 19 C -0.101 4.101 20 C 0.358 3.642 21 F -0.095 7.095 22 F -0.162 7.162 23 F -0.165 7.165 24 F -0.160 7.160 25 F -0.169 7.169 26 C -0.110 4.110 27 H 0.089 0.911 28 H 0.092 0.908 29 H 0.121 0.879 30 H 0.149 0.851 31 H 0.148 0.852 32 H 0.148 0.852 33 H 0.128 0.872 34 H 0.159 0.841 35 H 0.159 0.841 36 H 0.131 0.869 37 H 0.137 0.863 38 H 0.167 0.833 39 H 0.171 0.829 40 H 0.192 0.808 41 H 0.205 0.795 42 H 0.204 0.796 43 H 0.203 0.797 Dipole moment (debyes) X Y Z Total from point charges -6.574 -3.760 13.578 15.547 hybrid contribution 2.097 0.460 -0.027 2.147 sum -4.476 -3.300 13.551 14.648 Atomic orbital electron populations 1.21224 0.90072 1.06325 1.02477 1.19699 0.96883 0.91537 0.96620 1.21215 0.94307 0.97802 0.99409 1.21322 0.94369 0.98497 0.97993 1.21092 1.00360 0.91966 0.99678 1.20709 0.92732 0.98372 1.03263 1.19125 0.93179 0.92586 1.05604 1.24608 0.93505 0.85277 1.07599 1.17826 0.85631 0.81016 0.82543 1.90877 1.57254 1.48468 1.60745 1.90871 1.29492 1.62285 1.70718 1.45269 1.19402 1.16440 1.13417 0.73482 1.24142 1.00018 0.83544 1.11484 1.22839 1.02502 1.01027 0.82874 1.19524 0.88589 0.97757 1.03474 1.21886 1.03161 0.91313 0.93291 1.21544 0.86292 1.01035 0.98461 1.22054 0.95873 0.95893 0.96250 1.26337 0.37573 0.96534 1.03708 1.99996 1.94727 1.36734 1.77996 1.99922 1.96601 1.63379 1.56319 1.99926 1.95641 1.63613 1.57297 1.99922 1.96540 1.23903 1.95620 1.99926 1.95907 1.24672 1.96359 1.21629 0.88462 1.01424 0.99523 0.91114 0.90809 0.87877 0.85067 0.85228 0.85235 0.87230 0.84147 0.84133 0.86918 0.86265 0.83339 0.82913 0.80788 0.79475 0.79634 0.79671 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 560. 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 C -0.14 0.05 9.22 36.01 0.33 0.38 16 2 C -0.05 0.02 5.88 -104.62 -0.62 -0.60 16 3 C -0.11 0.08 9.70 -39.58 -0.38 -0.30 16 4 C -0.10 0.13 10.05 -39.58 -0.40 -0.26 16 5 C -0.11 0.21 10.05 -39.58 -0.40 -0.19 16 6 C -0.13 0.37 7.49 -39.58 -0.30 0.07 16 7 C -0.10 0.18 4.16 -104.62 -0.44 -0.25 16 8 C -0.01 0.02 1.23 -70.02 -0.09 -0.07 16 9 C 0.50 3.14 5.98 36.00 0.22 3.36 16 10 O -0.66 -6.28 16.20 -20.22 -0.33 -6.61 16 11 O -0.62 -7.21 15.97 -20.23 -0.32 -7.53 16 12 N -0.36 3.28 0.12 -239.14 -0.03 3.25 16 13 H 0.43 -3.45 6.03 -39.29 -0.24 -3.69 16 14 C -0.05 0.53 8.29 60.06 0.50 1.03 16 15 C 0.03 -0.37 4.21 -4.97 -0.02 -0.39 16 16 C -0.09 1.15 4.73 -104.63 -0.49 0.66 16 17 C -0.08 1.12 7.83 -39.58 -0.31 0.81 16 18 C -0.06 0.73 10.05 -39.58 -0.40 0.33 16 19 C -0.08 0.73 8.62 -39.58 -0.34 0.39 16 20 C 0.37 -1.96 4.82 -39.58 -0.19 -2.15 16 21 F -0.09 -0.74 16.65 2.25 0.04 -0.71 16 22 F -0.16 -0.54 15.31 2.25 0.03 -0.50 16 23 F -0.17 -0.55 15.31 2.25 0.03 -0.52 16 24 F -0.16 -0.54 15.31 2.25 0.03 -0.51 16 25 F -0.17 -0.55 15.31 2.25 0.03 -0.51 16 26 C -0.09 0.80 8.28 -39.58 -0.33 0.47 16 27 H 0.07 -0.22 8.14 -51.93 -0.42 -0.64 16 28 H 0.07 0.01 8.09 -51.93 -0.42 -0.41 16 29 H 0.10 0.25 4.64 -51.93 -0.24 0.01 16 30 H 0.13 -0.27 8.06 -52.49 -0.42 -0.69 16 31 H 0.13 -0.35 8.06 -52.49 -0.42 -0.78 16 32 H 0.13 -0.40 8.06 -52.49 -0.42 -0.82 16 33 H 0.11 -0.62 6.06 -52.49 -0.32 -0.94 16 34 H 0.14 -0.75 7.01 -51.93 -0.36 -1.12 16 35 H 0.14 -0.80 6.33 -51.93 -0.33 -1.13 16 36 H 0.11 -1.57 5.92 -51.93 -0.31 -1.88 16 37 H 0.12 -1.59 8.11 -51.93 -0.42 -2.01 16 38 H 0.15 -1.76 5.49 -51.93 -0.29 -2.04 16 39 H 0.15 -2.44 8.03 -51.93 -0.42 -2.85 16 40 H 0.17 -3.08 7.93 -52.49 -0.42 -3.50 16 41 H 0.19 -2.93 8.06 -52.49 -0.42 -3.35 16 42 H 0.19 -1.58 7.40 -52.49 -0.39 -1.97 16 43 H 0.19 -1.58 7.40 -52.49 -0.39 -1.97 16 LS Contribution 359.59 15.07 5.42 5.42 Total: 0.00 -29.33 359.59 -5.38 -34.71 By element: Atomic # 1 Polarization: -23.12 SS G_CDS: -6.65 Total: -29.77 kcal Atomic # 6 Polarization: 6.93 SS G_CDS: -3.65 Total: 3.28 kcal Atomic # 7 Polarization: 3.28 SS G_CDS: -0.03 Total: 3.25 kcal Atomic # 8 Polarization: -13.49 SS G_CDS: -0.65 Total: -14.14 kcal Atomic # 9 Polarization: -2.92 SS G_CDS: 0.18 Total: -2.75 kcal Total LS contribution 5.42 Total: 5.42 kcal Total: -29.33 -5.38 -34.71 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. REAL300010613776.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 430.997 kcal (2) G-P(sol) polarization free energy of solvation -29.331 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 401.666 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.383 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -34.714 kcal (6) G-S(sol) free energy of system = (1) + (5) 396.283 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 36.43 seconds