Wall clock time and date at job start Mon Jan 13 2020 22:39:29 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 1.21921 * 1 3 3 O 1.21926 * 119.99696 * 2 1 4 4 C 1.50697 * 120.00192 * 180.02562 * 2 1 3 5 5 N 1.46499 * 109.46846 * 359.97438 * 4 2 1 6 6 C 1.35434 * 119.47048 * 90.00259 * 5 4 2 7 7 C 1.35755 * 121.23506 * 179.71638 * 6 5 4 8 8 C 1.39471 * 120.12603 * 0.28263 * 7 6 5 9 9 C 1.39340 * 118.96116 * 359.97438 * 8 7 6 10 10 C 1.47087 * 120.58435 * 180.02562 * 9 8 7 11 11 O 1.21647 * 120.00281 * 314.61596 * 10 9 8 12 12 N 1.34779 * 119.99658 * 134.61350 * 10 9 8 13 13 C 1.46925 * 120.63025 * 4.90146 * 12 10 9 14 14 C 1.52765 * 109.00529 * 233.58377 * 13 12 10 15 15 C 1.53042 * 109.37989 * 305.58083 * 14 13 12 16 16 C 1.53042 * 109.53328 * 61.24490 * 15 14 13 17 Xx 1.57002 * 109.49676 * 178.67855 * 16 15 14 18 17 O 1.41998 * 120.00016 * 179.83516 * 17 16 15 19 18 O 1.42001 * 120.00082 * 359.84307 * 17 16 15 20 19 C 1.46918 * 120.62890 * 185.17460 * 12 10 9 21 20 C 1.34659 * 119.47250 * 270.23834 * 5 4 2 22 21 O 1.21879 * 120.10378 * 0.02562 * 21 5 4 23 22 H 1.09006 * 109.46838 * 239.99766 * 4 2 1 24 23 H 1.09000 * 109.47129 * 119.99757 * 4 2 1 25 24 H 1.08006 * 119.38653 * 0.02562 * 6 5 4 26 25 H 1.07993 * 119.93838 * 180.25297 * 7 6 5 27 26 H 1.08005 * 120.51911 * 179.97438 * 8 7 6 28 27 H 1.09001 * 109.58794 * 353.41289 * 13 12 10 29 28 H 1.09000 * 109.59161 * 113.84026 * 13 12 10 30 29 H 1.09002 * 109.56121 * 185.55075 * 14 13 12 31 30 H 1.08992 * 109.36406 * 65.49487 * 14 13 12 32 31 H 1.08998 * 109.46217 * 301.22389 * 15 14 13 33 32 H 1.09001 * 109.44863 * 181.25072 * 15 14 13 34 33 H 1.09006 * 109.49886 * 58.58534 * 16 15 14 35 34 H 0.96700 * 113.99743 * 180.02562 * 18 17 16 36 35 H 0.96692 * 114.00087 * 179.97438 * 19 17 16 37 36 H 1.09005 * 109.58966 * 246.15770 * 20 12 10 38 37 H 1.09002 * 109.58990 * 6.58304 * 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0207 -2.4185 -0.0005 6 6 0.5873 -2.9248 -1.1795 7 6 -0.2901 -3.9598 -1.2212 8 6 -0.7684 -4.5202 -0.0370 9 6 -0.3310 -4.0011 1.1799 10 6 -0.8119 -4.5652 2.4503 11 8 -1.9956 -4.8014 2.6016 12 7 0.0589 -4.8204 3.4469 13 6 1.4730 -4.4423 3.3204 14 6 2.3420 -5.6700 3.5872 15 6 1.9705 -6.2697 4.9454 16 6 0.5044 -6.7082 4.9273 17 8 -1.1821 -7.8376 6.5370 18 8 1.1136 -7.4544 7.3321 19 6 -0.3867 -5.4873 4.6778 20 6 0.5869 -2.9192 1.1719 21 8 0.9847 -2.4472 2.2228 22 1 2.5994 -1.3631 0.8894 23 1 2.5994 -1.3624 -0.8906 24 1 0.9503 -2.5003 -2.1040 25 1 -0.6187 -4.3498 -2.1731 26 1 -1.4669 -5.3435 -0.0627 27 1 1.6639 -4.0733 2.3126 28 1 1.7100 -3.6653 4.0471 29 1 3.3925 -5.3793 3.5930 30 1 2.1730 -6.4094 2.8045 31 1 2.1162 -5.5217 5.7247 32 1 2.6051 -7.1327 5.1469 33 1 0.3527 -7.4380 4.1318 34 1 -1.3150 -8.2171 7.4164 35 1 0.7920 -7.8653 8.1461 36 1 -0.3045 -4.7973 5.5176 37 1 -1.4225 -5.8077 4.5655 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=WATER REAL300009850834.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 22:39:29 Heat of formation + Delta-G solvation = -99.521649 kcal Electronic energy + Delta-G solvation = -26908.927939 eV Core-core repulsion = 22692.471969 eV Total energy + Delta-G solvation = -4216.455970 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 = 0.80 seconds Orbital eigenvalues (eV) -42.90415 -41.27253 -39.55587 -38.94569 -38.13183 -35.55501 -34.98723 -34.22474 -32.91613 -32.45200 -32.28585 -31.09298 -29.24546 -27.34963 -25.52418 -24.22041 -23.96821 -22.41512 -21.02647 -20.40782 -19.45007 -18.51418 -17.94028 -17.58995 -17.24285 -16.96594 -16.47590 -16.25096 -15.98087 -15.90646 -15.66765 -15.49541 -15.35868 -15.13261 -14.97159 -14.70459 -14.45893 -14.36555 -13.75965 -13.48626 -13.30459 -13.08877 -12.99770 -12.54857 -12.27028 -12.02117 -11.60402 -11.28497 -11.02625 -10.97140 -10.92887 -10.55735 -10.43638 -10.23843 -9.94901 -9.81531 -8.98243 -6.38089 -2.38204 -0.48959 0.82802 1.25906 1.47483 1.62651 2.51234 2.61872 2.72203 2.81784 3.03144 3.30215 3.52670 3.56997 3.66618 3.78867 3.95110 3.97183 4.02799 4.04270 4.16452 4.29781 4.31802 4.39882 4.48640 4.49753 4.68853 4.78572 4.85483 4.96335 5.00503 5.08300 5.14370 5.53155 5.83632 6.00784 6.59259 6.72084 6.77851 6.85031 7.84065 8.09601 Molecular weight = 296.13amu Principal moments of inertia in cm(-1) A = 0.022431 B = 0.004692 C = 0.004348 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1247.983660 B = 5966.027840 C = 6438.180461 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.721 6.721 2 C 0.464 3.536 3 O -0.733 6.733 4 C 0.040 3.960 5 N -0.462 5.462 6 C 0.178 3.822 7 C -0.236 4.236 8 C 0.080 3.920 9 C -0.325 4.325 10 C 0.599 3.401 11 O -0.561 6.561 12 N -0.584 5.584 13 C 0.085 3.915 14 C -0.097 4.097 15 C -0.160 4.160 16 C 0.404 3.596 17 O -0.779 6.779 18 O -0.753 6.753 19 C 0.063 3.937 20 C 0.514 3.486 21 O -0.579 6.579 22 H 0.107 0.893 23 H 0.145 0.855 24 H 0.198 0.802 25 H 0.203 0.797 26 H 0.170 0.830 27 H 0.117 0.883 28 H 0.074 0.926 29 H 0.150 0.850 30 H 0.113 0.887 31 H 0.102 0.898 32 H 0.133 0.867 33 H 0.189 0.811 34 H 0.325 0.675 35 H 0.326 0.674 36 H 0.099 0.901 37 H 0.113 0.887 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.261 -18.870 -5.688 21.003 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 -0.639 6.639 2 C 0.302 3.698 3 O -0.651 6.651 4 C -0.084 4.084 5 N -0.166 5.166 6 C 0.046 3.954 7 C -0.257 4.257 8 C 0.057 3.943 9 C -0.332 4.332 10 C 0.391 3.609 11 O -0.440 6.440 12 N -0.318 5.318 13 C -0.036 4.036 14 C -0.134 4.134 15 C -0.197 4.197 16 C 0.378 3.622 17 O -0.611 6.611 18 O -0.585 6.585 19 C -0.059 4.059 20 C 0.319 3.681 21 O -0.466 6.466 22 H 0.125 0.875 23 H 0.163 0.837 24 H 0.215 0.785 25 H 0.220 0.780 26 H 0.187 0.813 27 H 0.135 0.865 28 H 0.092 0.908 29 H 0.168 0.832 30 H 0.132 0.868 31 H 0.120 0.880 32 H 0.151 0.849 33 H 0.206 0.794 34 H 0.159 0.841 35 H 0.160 0.840 36 H 0.117 0.883 37 H 0.131 0.869 Dipole moment (debyes) X Y Z Total from point charges 7.098 -17.583 -6.316 19.986 hybrid contribution -0.725 -0.108 2.296 2.411 sum 6.372 -17.691 -4.019 19.229 Atomic orbital electron populations 1.90664 1.19693 1.91179 1.62332 1.19328 0.86527 0.88386 0.75575 1.90666 1.74375 1.36342 1.63677 1.22961 0.92487 0.85952 1.06963 1.45239 1.36319 1.27403 1.07592 1.23095 0.91406 0.91047 0.89830 1.21101 1.03319 1.00597 1.00692 1.22228 0.88666 0.93923 0.89528 1.20361 1.11839 1.06069 0.94967 1.17828 0.84546 0.75879 0.82653 1.90806 1.16894 1.54745 1.81552 1.48114 1.11739 1.57030 1.14898 1.22814 0.77036 0.97052 1.06652 1.22546 1.03287 0.96054 0.91555 1.23020 0.90468 1.05678 1.00499 1.32881 0.94984 0.91696 0.42603 1.93455 1.49678 1.86115 1.31814 1.93447 1.43510 1.85136 1.36390 1.22069 1.01300 0.93209 0.89317 1.17006 0.82844 0.85102 0.83163 1.90900 1.61430 1.63929 1.30354 0.87510 0.83734 0.78508 0.78025 0.81259 0.86508 0.90762 0.83243 0.86844 0.87969 0.84916 0.79446 0.84149 0.83996 0.88263 0.86860 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 -0.72 -48.23 17.33 19.05 0.33 -47.90 16 2 C 0.46 27.58 8.12 71.24 0.58 28.16 16 3 O -0.73 -49.45 18.00 19.04 0.34 -49.11 16 4 C 0.04 1.58 5.87 85.63 0.50 2.09 16 5 N -0.46 -15.59 2.06 -653.78 -1.35 -16.94 16 6 C 0.18 4.06 10.25 83.56 0.86 4.92 16 7 C -0.24 -3.93 9.99 21.99 0.22 -3.71 16 8 C 0.08 1.68 9.81 22.83 0.22 1.90 16 9 C -0.33 -9.82 5.24 -19.79 -0.10 -9.93 16 10 C 0.60 19.02 7.08 86.56 0.61 19.63 16 11 O -0.56 -21.12 16.43 -4.18 -0.07 -21.19 16 12 N -0.58 -14.69 2.97 -823.99 -2.44 -17.14 16 13 C 0.08 1.75 4.37 86.22 0.38 2.12 16 14 C -0.10 -0.83 6.06 30.53 0.19 -0.65 16 15 C -0.16 -1.99 4.65 30.62 0.14 -1.85 16 16 C 0.40 7.50 5.91 30.67 0.18 7.68 16 17 O -0.78 -30.60 17.67 -127.47 -2.25 -32.86 16 18 O -0.75 -26.58 16.79 -127.47 -2.14 -28.73 16 19 C 0.06 1.51 6.28 86.36 0.54 2.05 16 20 C 0.51 18.76 5.90 85.16 0.50 19.26 16 21 O -0.58 -24.52 12.29 -4.92 -0.06 -24.58 16 22 H 0.11 4.20 7.39 -2.38 -0.02 4.18 16 23 H 0.14 4.22 8.00 -2.39 -0.02 4.20 16 24 H 0.20 3.03 8.02 -2.91 -0.02 3.01 16 25 H 0.20 1.38 8.06 -2.91 -0.02 1.36 16 26 H 0.17 2.57 8.06 -2.91 -0.02 2.55 16 27 H 0.12 2.82 3.83 -9.66 -0.04 2.78 16 28 H 0.07 1.81 7.80 -2.39 -0.02 1.79 16 29 H 0.15 0.59 8.14 -2.39 -0.02 0.57 16 30 H 0.11 0.40 8.14 -2.39 -0.02 0.38 16 31 H 0.10 1.62 8.14 -2.39 -0.02 1.60 16 32 H 0.13 1.35 8.13 -2.39 -0.02 1.33 16 33 H 0.19 2.01 8.14 -2.38 -0.02 1.99 16 34 H 0.32 11.54 8.90 -74.06 -0.66 10.88 16 35 H 0.33 10.68 8.90 -74.06 -0.66 10.03 16 36 H 0.10 2.52 8.14 -2.38 -0.02 2.50 16 37 H 0.11 3.25 7.04 -2.39 -0.02 3.23 16 Total: -1.00 -109.95 317.91 -4.44 -114.38 By element: Atomic # 1 Polarization: 53.99 SS G_CDS: -1.61 Total: 52.38 kcal Atomic # 6 Polarization: 66.85 SS G_CDS: 4.82 Total: 71.67 kcal Atomic # 7 Polarization: -30.28 SS G_CDS: -3.79 Total: -34.07 kcal Atomic # 8 Polarization: -200.51 SS G_CDS: -3.85 Total: -204.36 kcal Total: -109.95 -4.44 -114.38 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. REAL300009850834.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 14.861 kcal (2) G-P(sol) polarization free energy of solvation -109.947 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -95.086 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.436 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -114.383 kcal (6) G-S(sol) free energy of system = (1) + (5) -99.522 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.80 seconds