Wall clock time and date at job start Mon Jan 13 2020 21:41:20 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 1.21920 * 1 3 3 O 1.21922 * 120.00296 * 2 1 4 4 C 1.50703 * 119.99709 * 179.97438 * 2 1 3 5 5 N 1.46494 * 109.47311 * 0.02562 * 4 2 1 6 6 C 1.35434 * 119.47110 * 90.00150 * 5 4 2 7 7 C 1.35756 * 121.23171 * 180.28024 * 6 5 4 8 8 C 1.39470 * 120.12953 * 359.44731 * 7 6 5 9 9 C 1.39339 * 118.95926 * 0.55654 * 8 7 6 10 10 C 1.47084 * 120.58572 * 179.73609 * 9 8 7 11 11 O 1.21652 * 119.99636 * 255.07947 * 10 9 8 12 12 N 1.34769 * 119.99942 * 75.08516 * 10 9 8 13 13 C 1.46934 * 120.62933 * 184.81602 * 12 10 9 14 14 C 1.52765 * 109.00507 * 233.57991 * 13 12 10 15 15 C 1.53034 * 109.38248 * 305.58553 * 14 13 12 16 Xx 1.56999 * 109.45826 * 181.25983 * 15 14 13 17 16 O 1.42004 * 119.99921 * 29.93413 * 16 15 14 18 17 O 1.41995 * 120.00293 * 209.93314 * 16 15 14 19 18 C 1.53037 * 109.53784 * 61.24490 * 15 14 13 20 19 C 1.46920 * 120.63192 * 5.09017 * 12 10 9 21 20 C 1.34654 * 119.47198 * 270.02044 * 5 4 2 22 21 O 1.21881 * 120.10445 * 359.97438 * 21 5 4 23 22 H 1.09001 * 109.46825 * 240.00299 * 4 2 1 24 23 H 1.08998 * 109.47059 * 120.00617 * 4 2 1 25 24 H 1.08003 * 119.38350 * 359.97438 * 6 5 4 26 25 H 1.08005 * 119.93295 * 179.70259 * 7 6 5 27 26 H 1.08006 * 120.52149 * 180.27204 * 8 7 6 28 27 H 1.08995 * 109.58173 * 353.41392 * 13 12 10 29 28 H 1.09000 * 109.58587 * 113.84041 * 13 12 10 30 29 H 1.08999 * 109.55589 * 185.54905 * 14 13 12 31 30 H 1.09003 * 109.35658 * 65.50145 * 14 13 12 32 31 H 1.08999 * 109.45624 * 301.22928 * 15 14 13 33 32 H 0.96698 * 114.00335 * 179.97438 * 17 16 15 34 33 H 0.96707 * 114.00484 * 180.02562 * 18 16 15 35 34 H 1.09007 * 109.49909 * 178.68129 * 19 15 14 36 35 H 1.09000 * 109.53083 * 58.59928 * 19 15 14 37 36 H 1.09001 * 109.58894 * 246.15963 * 20 12 10 38 37 H 1.08995 * 109.58658 * 6.44642 * 20 12 10 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 1.8289 1.0558 0.0000 4 6 1.9726 -1.3052 0.0006 5 7 1.0207 -2.4186 0.0005 6 6 0.5881 -2.9253 -1.1787 7 6 -0.2979 -3.9530 -1.2205 8 6 -0.7730 -4.5164 -0.0364 9 6 -0.3327 -4.0001 1.1806 10 6 -0.8149 -4.5632 2.4509 11 8 -1.6362 -3.9566 3.1123 12 7 -0.3469 -5.7512 2.8821 13 6 -0.8948 -6.3766 4.0936 14 6 0.2528 -6.7028 5.0476 15 6 1.2945 -7.5532 4.3170 16 8 2.1964 -8.0492 6.6943 17 8 3.7754 -8.1125 4.8097 18 6 1.8582 -6.7657 3.1321 19 6 0.7249 -6.4428 2.1531 20 6 0.5894 -2.9216 1.1727 21 8 0.9901 -2.4523 2.2237 22 1 2.5993 -1.3625 0.8906 23 1 2.5994 -1.3633 -0.8893 24 1 0.9512 -2.5007 -2.1030 25 1 -0.6325 -4.3377 -2.1727 26 1 -1.4746 -5.3371 -0.0623 27 1 -1.5871 -5.6885 4.5787 28 1 -1.4167 -7.2955 3.8264 29 1 -0.1314 -7.2552 5.9051 30 1 0.7140 -5.7757 5.3883 31 1 0.8266 -8.4686 3.9549 32 1 2.9746 -8.2747 7.2220 33 1 4.4240 -8.3329 5.4923 34 1 2.6169 -7.3629 2.6261 35 1 2.3047 -5.8381 3.4903 36 1 0.3379 -7.3672 1.7245 37 1 1.0993 -5.7995 1.3569 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 REAL300009850667.mol2 38 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 21:41:20 Heat of formation + Delta-G solvation = -73.664402 kcal Electronic energy + Delta-G solvation = -26620.303929 eV Core-core repulsion = 22404.969213 eV Total energy + Delta-G solvation = -4215.334716 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.128 amu Computer time = 2.10 seconds Orbital eigenvalues (eV) -41.37022 -40.25810 -37.85164 -37.15186 -36.58227 -34.28579 -33.17531 -32.48207 -32.16662 -31.53999 -30.97781 -29.90173 -27.57443 -26.06191 -24.50825 -23.79454 -22.59637 -21.60490 -19.98754 -18.66411 -17.79073 -17.35819 -16.76338 -16.60992 -15.66012 -15.52108 -15.36991 -14.99335 -14.94509 -14.44406 -14.29916 -14.08806 -13.75564 -13.71875 -13.64805 -13.56854 -13.33608 -13.04670 -12.85600 -12.48862 -12.13681 -12.11444 -11.79484 -11.70546 -11.67139 -11.18799 -10.36284 -10.01346 -9.71660 -9.63217 -9.58875 -9.45413 -8.57810 -7.97273 -7.91621 -7.81617 -7.24796 -5.00979 -1.43883 0.75599 2.07333 2.18078 2.47605 3.08327 3.39944 3.45624 3.69388 3.84703 3.87335 4.02194 4.36033 4.46867 4.61131 4.71276 4.81300 4.83749 4.94684 4.99776 5.00591 5.17449 5.22187 5.28675 5.41050 5.47209 5.78618 5.90140 5.97670 6.03746 6.10289 6.16454 6.35349 6.69012 6.76852 7.40467 7.81906 7.88027 7.99426 8.38689 10.20904 10.55414 Molecular weight = 296.13amu Principal moments of inertia in cm(-1) A = 0.019241 B = 0.004574 C = 0.004339 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1454.884236 B = 6120.736743 C = 6451.198570 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.489 3.511 3 O -0.683 6.683 4 C 0.009 3.991 5 N -0.447 5.447 6 C 0.196 3.804 7 C -0.268 4.268 8 C 0.034 3.966 9 C -0.294 4.294 10 C 0.607 3.393 11 O -0.503 6.503 12 N -0.627 5.627 13 C 0.132 3.868 14 C -0.184 4.184 15 C 0.389 3.611 16 O -0.735 6.735 17 O -0.733 6.733 18 C -0.186 4.186 19 C 0.132 3.868 20 C 0.537 3.463 21 O -0.536 6.536 22 H 0.104 0.896 23 H 0.095 0.905 24 H 0.162 0.838 25 H 0.149 0.851 26 H 0.134 0.866 27 H 0.130 0.870 28 H 0.090 0.910 29 H 0.126 0.874 30 H 0.112 0.888 31 H 0.146 0.854 32 H 0.322 0.678 33 H 0.322 0.678 34 H 0.126 0.874 35 H 0.113 0.887 36 H 0.092 0.908 37 H 0.123 0.877 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -3.481 -22.239 -3.640 22.802 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 -0.590 6.590 2 C 0.322 3.678 3 O -0.598 6.598 4 C -0.114 4.114 5 N -0.150 5.150 6 C 0.060 3.940 7 C -0.291 4.291 8 C 0.011 3.989 9 C -0.302 4.302 10 C 0.396 3.604 11 O -0.375 6.375 12 N -0.363 5.363 13 C 0.009 3.991 14 C -0.222 4.222 15 C 0.365 3.635 16 O -0.565 6.565 17 O -0.563 6.563 18 C -0.223 4.223 19 C 0.008 3.992 20 C 0.338 3.662 21 O -0.417 6.417 22 H 0.122 0.878 23 H 0.113 0.887 24 H 0.179 0.821 25 H 0.166 0.834 26 H 0.152 0.848 27 H 0.148 0.852 28 H 0.108 0.892 29 H 0.144 0.856 30 H 0.130 0.870 31 H 0.164 0.836 32 H 0.155 0.845 33 H 0.156 0.844 34 H 0.144 0.856 35 H 0.131 0.869 36 H 0.110 0.890 37 H 0.141 0.859 Dipole moment (debyes) X Y Z Total from point charges -5.011 -20.721 -3.526 21.608 hybrid contribution 1.757 -0.706 1.083 2.181 sum -3.254 -21.427 -2.443 21.810 Atomic orbital electron populations 1.90709 1.17223 1.89721 1.61384 1.18232 0.86725 0.85641 0.77217 1.90713 1.73921 1.32519 1.62628 1.23806 0.93329 0.89965 1.04315 1.45325 1.35817 1.27632 1.06223 1.22227 0.91090 0.90518 0.90171 1.20343 1.06269 1.03409 0.99082 1.21613 0.92053 0.94625 0.90650 1.20405 1.11059 1.05006 0.93701 1.17623 0.80008 0.78405 0.84357 1.90834 1.32583 1.57816 1.56251 1.48466 1.38471 1.21982 1.27339 1.21773 0.93113 1.00107 0.84077 1.23184 0.93968 1.03283 1.01715 1.31652 0.61557 0.98780 0.71531 1.93468 1.29643 1.95748 1.37665 1.93467 1.35811 1.95856 1.31192 1.23261 1.01196 1.04144 0.93716 1.21969 0.84769 0.99196 0.93247 1.16471 0.82880 0.83568 0.83330 1.90925 1.59204 1.62110 1.29488 0.87822 0.88714 0.82057 0.83375 0.84816 0.85177 0.89193 0.85619 0.86955 0.83636 0.84469 0.84428 0.85562 0.86853 0.88953 0.85907 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 40. 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 -23.31 17.33 -20.23 -0.35 -23.66 16 2 C 0.49 15.36 8.12 36.01 0.29 15.65 16 3 O -0.68 -23.75 18.00 -20.23 -0.36 -24.12 16 4 C 0.01 0.21 5.88 -5.20 -0.03 0.18 16 5 N -0.45 -8.92 2.06 -120.64 -0.25 -9.17 16 6 C 0.20 2.83 10.25 -16.85 -0.17 2.66 16 7 C -0.27 -2.96 9.99 -40.01 -0.40 -3.36 16 8 C 0.03 0.39 9.47 -38.71 -0.37 0.02 16 9 C -0.29 -4.74 3.83 -104.50 -0.40 -5.14 16 10 C 0.61 9.29 6.69 -12.68 -0.08 9.20 16 11 O -0.50 -9.87 16.52 5.23 0.09 -9.79 16 12 N -0.63 -5.89 2.98 -174.42 -0.52 -6.41 16 13 C 0.13 0.88 6.41 -3.93 -0.03 0.85 16 14 C -0.18 -1.41 5.27 -26.83 -0.14 -1.55 16 15 C 0.39 3.09 5.89 -26.69 -0.16 2.93 16 16 O -0.74 -13.15 16.88 -57.73 -0.97 -14.12 16 17 O -0.73 -13.10 16.88 -57.73 -0.97 -14.08 16 18 C -0.19 -1.41 5.29 -26.61 -0.14 -1.55 16 19 C 0.13 0.79 6.23 -3.71 -0.02 0.77 16 20 C 0.54 11.44 7.43 -14.92 -0.11 11.33 16 21 O -0.54 -13.85 16.11 5.03 0.08 -13.77 16 22 H 0.10 2.42 7.38 -51.93 -0.38 2.04 16 23 H 0.09 1.74 8.00 -51.93 -0.42 1.33 16 24 H 0.16 1.84 8.02 -52.48 -0.42 1.41 16 25 H 0.15 1.05 8.06 -52.48 -0.42 0.63 16 26 H 0.13 0.99 8.06 -52.48 -0.42 0.56 16 27 H 0.13 1.10 6.99 -51.93 -0.36 0.74 16 28 H 0.09 0.24 8.14 -51.93 -0.42 -0.19 16 29 H 0.13 0.91 7.88 -51.93 -0.41 0.50 16 30 H 0.11 1.18 8.14 -51.93 -0.42 0.76 16 31 H 0.15 0.45 8.14 -51.93 -0.42 0.03 16 32 H 0.32 5.27 8.90 45.56 0.41 5.67 16 33 H 0.32 5.27 8.90 45.56 0.41 5.68 16 34 H 0.13 0.89 7.88 -51.92 -0.41 0.48 16 35 H 0.11 1.21 8.14 -51.93 -0.42 0.79 16 36 H 0.09 0.16 8.14 -51.93 -0.42 -0.26 16 37 H 0.12 0.87 6.14 -51.93 -0.32 0.55 16 LS Contribution 324.43 15.07 4.89 4.89 Total: -1.00 -52.50 324.43 -5.00 -57.51 By element: Atomic # 1 Polarization: 25.59 SS G_CDS: -4.87 Total: 20.72 kcal Atomic # 6 Polarization: 33.76 SS G_CDS: -1.76 Total: 32.00 kcal Atomic # 7 Polarization: -14.81 SS G_CDS: -0.77 Total: -15.58 kcal Atomic # 8 Polarization: -97.04 SS G_CDS: -2.50 Total: -99.53 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -52.50 -5.00 -57.51 kcal The number of atoms in the molecule is 37 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. REAL300009850667.mol2 38 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 -16.156 kcal (2) G-P(sol) polarization free energy of solvation -52.504 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -68.660 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.004 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.508 kcal (6) G-S(sol) free energy of system = (1) + (5) -73.664 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.10 seconds