Wall clock time and date at job start Fri Jan 17 2020 01:18:55 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 N 1.46500 * 1 3 3 C 1.34951 * 126.03735 * 2 1 4 4 C 1.35321 * 107.74573 * 180.14780 * 3 2 1 5 5 C 1.50700 * 126.04052 * 179.87533 * 4 3 2 6 6 O 1.45494 * 111.44704 * 146.16783 * 5 4 3 7 7 C 1.45997 * 102.28380 * 117.25083 * 6 5 4 8 8 C 1.53006 * 117.29790 * 178.92866 * 7 6 5 9 9 N 1.46900 * 109.47278 * 60.48325 * 8 7 6 10 10 H 1.00905 * 109.46867 * 299.99550 * 9 8 7 11 11 H 1.00902 * 109.47187 * 59.99314 * 9 8 7 12 12 C 1.46896 * 109.47022 * 179.97438 * 9 8 7 13 13 C 1.50701 * 109.47044 * 179.97438 * 12 9 8 14 14 C 1.38367 * 119.87979 * 269.72413 * 13 12 9 15 15 C 1.37979 * 120.12389 * 179.76201 * 14 13 12 16 16 C 1.39389 * 119.87365 * 0.53514 * 15 14 13 17 Xx 1.57000 * 120.11870 * 179.69583 * 16 15 14 18 17 O 1.42002 * 119.99855 * 180.02562 * 17 16 15 19 18 O 1.41994 * 120.00228 * 0.02562 * 17 16 15 20 19 C 1.39387 * 119.75930 * 359.72353 * 16 15 14 21 20 C 1.37980 * 119.87709 * 359.97438 * 20 16 15 22 21 C 1.54825 * 103.95939 * 44.38004 * 7 6 5 23 22 C 1.55234 * 81.33581 * 294.93568 * 22 7 6 24 23 C 1.50705 * 121.30778 * 196.17997 * 23 22 7 25 24 O 1.21920 * 119.99514 * 238.09685 * 24 23 22 26 25 O 1.21918 * 120.00165 * 58.10208 * 24 23 22 27 26 C 1.55594 * 108.89085 * 317.59277 * 7 6 5 28 27 C 1.39872 * 107.91674 * 359.60804 * 4 3 2 29 28 N 1.30836 * 108.20537 * 0.24208 * 28 4 3 30 29 H 1.08994 * 109.47176 * 270.31606 * 1 2 3 31 30 H 1.09003 * 109.46646 * 30.31082 * 1 2 3 32 31 H 1.08995 * 109.47258 * 150.30317 * 1 2 3 33 32 H 1.07999 * 126.12970 * 359.97438 * 3 2 1 34 33 H 1.08997 * 111.24811 * 21.11300 * 5 4 3 35 34 H 1.09004 * 109.46640 * 180.48114 * 8 7 6 36 35 H 1.08998 * 109.46976 * 300.48101 * 8 7 6 37 36 H 1.08995 * 109.47092 * 299.99798 * 12 9 8 38 37 H 1.09001 * 109.47459 * 59.99936 * 12 9 8 39 38 H 1.08001 * 119.94138 * 0.02587 * 14 13 12 40 39 H 1.07997 * 120.06179 * 180.23639 * 15 14 13 41 40 H 0.96704 * 114.00123 * 180.02562 * 18 17 16 42 41 H 0.96699 * 114.00392 * 179.97438 * 19 17 16 43 42 H 1.08000 * 120.06212 * 180.02562 * 20 16 15 44 43 H 1.07997 * 119.94034 * 180.02562 * 21 20 16 45 44 H 1.08997 * 114.55499 * 47.46358 * 22 7 6 46 45 H 1.08999 * 114.55414 * 181.24452 * 22 7 6 47 46 H 1.09006 * 114.63201 * 173.38159 * 27 7 6 48 47 H 1.09000 * 114.63850 * 307.41989 * 27 7 6 49 48 H 1.08007 * 125.89708 * 180.25977 * 28 4 3 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 7 1.4650 0.0000 0.0000 3 6 2.2589 1.0913 0.0000 4 6 3.5438 0.6666 -0.0033 5 6 4.7681 1.5453 -0.0072 6 8 5.8582 0.9420 0.7441 7 6 6.8777 0.7546 -0.2841 8 6 8.2127 0.1488 0.1536 9 7 7.9832 -1.1904 0.7121 10 1 7.3678 -1.1215 1.5089 11 1 7.5603 -1.7795 0.0105 12 6 9.2650 -1.7722 1.1318 13 6 9.0295 -3.1457 1.7054 14 6 8.7879 -3.2951 3.0596 15 6 8.5667 -4.5498 3.5893 16 6 8.5980 -5.6692 2.7593 17 8 8.3871 -8.2390 2.5093 18 8 8.1006 -7.2560 4.7455 19 6 8.8471 -5.5135 1.3967 20 6 9.0608 -4.2534 0.8767 21 6 6.8635 2.0877 -1.0714 22 6 5.4356 1.5920 -1.4251 23 6 4.6606 2.1899 -2.5711 24 8 3.5714 2.6994 -2.3702 25 8 5.1229 2.1639 -3.6990 26 6 6.1971 0.2183 -1.5765 27 6 3.5346 -0.7321 0.0037 28 7 2.2891 -1.1328 0.0057 29 1 -0.3633 0.0057 1.0276 30 1 -0.3633 0.8872 -0.5187 31 1 -0.3633 -0.8926 -0.5091 32 1 1.9282 2.1194 -0.0004 33 1 4.5374 2.5457 0.3588 34 1 8.8775 0.0744 -0.7071 35 1 8.6694 0.7852 0.9115 36 1 9.9294 -1.8466 0.2709 37 1 9.7222 -1.1359 1.8896 38 1 8.7682 -2.4275 3.7025 39 1 8.3744 -4.6648 4.6457 40 1 8.2256 -9.0752 2.9673 41 1 7.9626 -8.1730 5.0198 42 1 8.8721 -6.3774 0.7491 43 1 9.2535 -4.1315 -0.1789 44 1 6.8812 2.9819 -0.4484 45 1 7.5599 2.1264 -1.9091 46 1 6.8556 0.1514 -2.4425 47 1 5.5771 -0.6662 -1.4300 48 1 4.4054 -1.3711 0.0071 There are 69 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 69 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=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 REAL300018632691.mol2 49 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:18:55 Heat of formation + Delta-G solvation = 220.912403 kcal Electronic energy + Delta-G solvation = -34595.221684 eV Core-core repulsion = 29780.970040 eV Total energy + Delta-G solvation = -4814.251644 eV No. of doubly occupied orbitals = 69 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 360.179 amu Computer time = 1.35 seconds Orbital eigenvalues (eV) -43.56374 -42.52243 -41.57106 -40.71815 -37.72429 -35.06038 -34.30021 -33.96097 -33.73044 -33.42423 -33.32756 -32.87050 -31.88920 -30.40255 -28.37519 -27.81146 -26.88732 -25.81303 -25.30214 -23.92416 -23.35218 -22.00615 -21.68716 -21.33259 -21.01630 -19.97948 -19.01533 -18.42563 -17.81293 -17.71277 -17.48593 -17.23138 -16.93810 -16.38812 -16.08636 -16.06506 -15.98670 -15.75350 -15.42642 -15.36393 -15.30111 -15.10963 -14.94369 -14.84121 -14.47356 -14.30805 -14.12625 -13.80575 -13.69361 -13.62422 -13.46679 -13.34605 -13.05942 -12.85877 -12.77396 -11.83147 -11.74380 -11.63209 -11.54558 -11.53533 -11.51745 -11.04393 -10.69382 -10.32283 -10.06627 -9.02946 -8.77074 -8.62393 -8.29901 -6.64125 -3.53980 -1.73797 -1.27521 -0.38655 0.99562 1.23029 1.27366 1.44148 1.63589 1.80764 1.88600 2.06580 2.16072 2.21631 2.29290 2.41867 2.45672 2.58109 2.73124 2.74986 2.83988 3.13215 3.23070 3.29551 3.32315 3.39054 3.46064 3.48266 3.70639 3.74901 4.03378 4.04199 4.09146 4.22514 4.35436 4.43688 4.53944 4.57903 4.65285 4.71280 4.73316 4.83361 4.85527 4.98994 5.04841 5.14056 5.31008 5.43844 5.65203 5.92088 6.10646 6.29559 6.34953 6.99895 9.43339 9.79306 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.101 3.899 2 N -0.374 5.374 3 C 0.106 3.894 4 C -0.236 4.236 5 C 0.190 3.810 6 O -0.362 6.362 7 C 0.008 3.992 8 C 0.043 3.957 9 N -0.511 5.511 10 H 0.436 0.564 11 H 0.430 0.570 12 C 0.046 3.954 13 C -0.159 4.159 14 C -0.050 4.050 15 C -0.107 4.107 16 C 0.326 3.674 17 O -0.638 6.638 18 O -0.640 6.640 19 C -0.106 4.106 20 C -0.051 4.051 21 C -0.128 4.128 22 C -0.154 4.154 23 C 0.526 3.474 24 O -0.675 6.675 25 O -0.684 6.684 26 C -0.140 4.140 27 C 0.055 3.945 28 N -0.305 5.305 29 H 0.074 0.926 30 H 0.091 0.909 31 H 0.088 0.912 32 H 0.178 0.822 33 H 0.104 0.896 34 H 0.148 0.852 35 H 0.141 0.859 36 H 0.149 0.851 37 H 0.148 0.852 38 H 0.171 0.829 39 H 0.179 0.821 40 H 0.345 0.655 41 H 0.345 0.655 42 H 0.180 0.820 43 H 0.171 0.829 44 H 0.080 0.920 45 H 0.105 0.895 46 H 0.112 0.888 47 H 0.074 0.926 48 H 0.165 0.835 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.342 -8.278 13.344 23.395 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 -0.040 4.040 2 N -0.155 5.155 3 C -0.041 4.041 4 C -0.247 4.247 5 C 0.133 3.867 6 O -0.282 6.282 7 C -0.032 4.032 8 C -0.078 4.078 9 N -0.001 5.001 10 H 0.269 0.731 11 H 0.262 0.738 12 C -0.075 4.075 13 C -0.159 4.159 14 C -0.068 4.068 15 C -0.124 4.124 16 C 0.312 3.688 17 O -0.467 6.467 18 O -0.469 6.469 19 C -0.124 4.124 20 C -0.069 4.069 21 C -0.166 4.166 22 C -0.157 4.157 23 C 0.359 3.641 24 O -0.589 6.589 25 O -0.600 6.600 26 C -0.177 4.177 27 C -0.131 4.131 28 N -0.127 5.127 29 H 0.092 0.908 30 H 0.109 0.891 31 H 0.107 0.893 32 H 0.195 0.805 33 H 0.122 0.878 34 H 0.166 0.834 35 H 0.159 0.841 36 H 0.167 0.833 37 H 0.166 0.834 38 H 0.188 0.812 39 H 0.197 0.803 40 H 0.182 0.818 41 H 0.182 0.818 42 H 0.197 0.803 43 H 0.189 0.811 44 H 0.098 0.902 45 H 0.124 0.876 46 H 0.131 0.869 47 H 0.092 0.908 48 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 16.677 -7.692 12.704 22.331 hybrid contribution -0.061 -1.642 0.983 1.915 sum 16.615 -9.334 13.687 23.464 Atomic orbital electron populations 1.21890 0.73961 1.04923 1.03220 1.48380 1.06716 1.03673 1.56781 1.22290 0.90428 0.93543 0.97849 1.19601 0.93828 0.93368 1.17943 1.21304 0.82492 0.94123 0.88762 1.89538 1.26071 1.83429 1.29203 1.24492 0.87964 1.01563 0.89224 1.23436 0.99702 0.79802 1.04879 1.44332 1.17386 1.17464 1.20914 0.73126 0.73771 1.22524 0.84802 0.93350 1.06839 1.19904 1.07004 0.94324 0.94687 1.21205 0.96421 0.95071 0.94120 1.21697 0.99252 0.86609 1.04851 1.29050 0.97811 0.55417 0.86502 1.93433 1.97164 1.25845 1.30296 1.93432 1.97199 1.25495 1.30754 1.21702 0.98593 0.99470 0.92624 1.21214 0.96832 0.87589 1.01244 1.24203 0.99157 0.94169 0.99111 1.26434 0.94163 0.96044 0.99072 1.17121 0.83978 0.78582 0.84387 1.90669 1.25796 1.54579 1.87845 1.90700 1.75644 1.68468 1.25178 1.24712 0.99507 0.98861 0.94657 1.23234 0.94749 0.93978 1.01116 1.77249 1.01430 1.08895 1.25096 0.90754 0.89070 0.89318 0.80459 0.87808 0.83380 0.84093 0.83348 0.83398 0.81178 0.80337 0.81822 0.81847 0.80301 0.81123 0.90184 0.87630 0.86946 0.90756 0.81764 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 13. 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 0.10 0.16 11.47 59.85 0.69 0.84 16 2 N -0.37 -2.02 4.01 -68.16 -0.27 -2.29 16 3 C 0.11 0.65 11.07 -17.22 -0.19 0.46 16 4 C -0.24 -1.14 4.89 -105.05 -0.51 -1.66 16 5 C 0.19 0.64 3.47 -25.83 -0.09 0.55 16 6 O -0.36 1.28 11.23 -35.23 -0.40 0.88 16 7 C 0.01 -0.06 2.07 -96.75 -0.20 -0.26 16 8 C 0.04 -0.73 5.67 -3.82 -0.02 -0.76 16 9 N -0.51 10.72 1.74 -115.06 -0.20 10.52 16 10 H 0.44 -9.18 8.52 -39.29 -0.33 -9.52 16 11 H 0.43 -9.33 8.64 -39.29 -0.34 -9.67 16 12 C 0.05 -1.03 5.50 -4.98 -0.03 -1.05 16 13 C -0.16 2.83 5.36 -104.52 -0.56 2.27 16 14 C -0.05 0.77 9.68 -39.63 -0.38 0.39 16 15 C -0.11 1.07 9.75 -39.25 -0.38 0.69 16 16 C 0.33 -2.13 9.80 -38.73 -0.38 -2.51 16 17 O -0.64 -1.70 17.25 -57.73 -1.00 -2.70 16 18 O -0.64 -1.69 17.25 -57.73 -1.00 -2.69 16 19 C -0.11 1.07 9.75 -39.25 -0.38 0.69 16 20 C -0.05 0.78 9.68 -39.63 -0.38 0.40 16 21 C -0.13 0.03 7.27 -28.61 -0.21 -0.18 16 22 C -0.15 -0.91 1.62 -158.28 -0.26 -1.17 16 23 C 0.53 8.73 7.82 36.01 0.28 9.01 16 24 O -0.67 -13.51 16.97 -20.23 -0.34 -13.85 16 25 O -0.68 -14.17 17.98 -20.22 -0.36 -14.53 16 26 C -0.14 0.24 7.48 -26.75 -0.20 0.04 16 27 C 0.06 0.17 10.54 -17.36 -0.18 -0.02 16 28 N -0.31 -1.73 12.58 30.63 0.39 -1.34 16 29 H 0.07 -0.03 8.14 -51.93 -0.42 -0.45 16 30 H 0.09 0.05 8.14 -51.93 -0.42 -0.38 16 31 H 0.09 0.10 8.14 -51.93 -0.42 -0.32 16 32 H 0.18 0.96 8.06 -52.49 -0.42 0.54 16 33 H 0.10 0.50 8.14 -51.93 -0.42 0.08 16 34 H 0.15 -2.81 8.14 -51.93 -0.42 -3.23 16 35 H 0.14 -2.60 8.14 -51.93 -0.42 -3.03 16 36 H 0.15 -3.52 8.08 -51.93 -0.42 -3.94 16 37 H 0.15 -3.48 8.08 -51.93 -0.42 -3.90 16 38 H 0.17 -3.14 8.06 -52.49 -0.42 -3.56 16 39 H 0.18 -1.57 7.77 -52.49 -0.41 -1.98 16 40 H 0.35 0.19 8.90 45.56 0.41 0.59 16 41 H 0.34 0.18 8.90 45.56 0.41 0.59 16 42 H 0.18 -1.57 7.77 -52.49 -0.41 -1.98 16 43 H 0.17 -3.18 8.06 -52.49 -0.42 -3.60 16 44 H 0.08 0.02 8.10 -51.93 -0.42 -0.40 16 45 H 0.11 -0.05 7.89 -51.93 -0.41 -0.46 16 46 H 0.11 -0.21 7.89 -51.93 -0.41 -0.62 16 47 H 0.07 -0.18 5.86 -51.93 -0.30 -0.48 16 48 H 0.17 -0.38 7.03 -52.48 -0.37 -0.75 16 LS Contribution 408.36 15.07 6.15 6.15 Total: 0.00 -50.93 408.36 -7.66 -58.60 By element: Atomic # 1 Polarization: -39.24 SS G_CDS: -7.24 Total: -46.48 kcal Atomic # 6 Polarization: 11.13 SS G_CDS: -3.40 Total: 7.73 kcal Atomic # 7 Polarization: 6.97 SS G_CDS: -0.09 Total: 6.88 kcal Atomic # 8 Polarization: -29.79 SS G_CDS: -3.09 Total: -32.88 kcal Total LS contribution 6.15 Total: 6.15 kcal Total: -50.93 -7.66 -58.60 kcal The number of atoms in the molecule is 48 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. REAL300018632691.mol2 49 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 279.508 kcal (2) G-P(sol) polarization free energy of solvation -50.934 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 228.573 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.661 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.595 kcal (6) G-S(sol) free energy of system = (1) + (5) 220.912 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.35 seconds