Wall clock time and date at job start Fri Jan 17 2020 01:18:41 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 1.46501 * 1 3 3 C 1.34946 * 126.03869 * 2 1 4 4 C 1.35314 * 107.74817 * 180.15057 * 3 2 1 5 5 C 1.50702 * 126.04234 * 179.87641 * 4 3 2 6 6 O 1.47976 * 112.12967 * 209.24671 * 5 4 3 7 7 C 1.46003 * 101.89919 * 242.54900 * 6 5 4 8 8 C 1.52998 * 117.30262 * 178.92738 * 7 6 5 9 9 N 1.46907 * 109.47519 * 57.71081 * 8 7 6 10 10 H 1.00896 * 109.46479 * 59.99644 * 9 8 7 11 11 H 1.00903 * 109.46694 * 299.99777 * 9 8 7 12 12 C 1.46898 * 109.47064 * 180.02562 * 9 8 7 13 13 C 1.50707 * 109.46680 * 180.02562 * 12 9 8 14 14 C 1.37957 * 120.05786 * 259.97118 * 13 12 9 15 15 C 1.38385 * 120.11929 * 180.02562 * 14 13 12 16 16 C 1.38351 * 120.24788 * 359.70687 * 15 14 13 17 17 C 1.37999 * 120.11891 * 0.55373 * 16 15 14 18 18 C 1.39371 * 119.87493 * 359.46785 * 17 16 15 19 Xx 1.57001 * 120.12280 * 180.23641 * 18 17 16 20 19 O 1.42002 * 119.99840 * 359.97438 * 19 18 17 21 20 O 1.41994 * 120.00289 * 180.02562 * 19 18 17 22 21 C 1.55597 * 109.45195 * 318.26028 * 7 6 5 23 22 C 1.56042 * 80.83763 * 59.71395 * 22 7 6 24 23 C 1.50706 * 120.46701 * 163.64659 * 23 22 7 25 24 O 1.21915 * 119.99973 * 50.89555 * 24 23 22 26 25 O 1.21918 * 119.99609 * 230.89844 * 24 23 22 27 26 C 1.54822 * 103.95644 * 44.37481 * 7 6 5 28 27 C 1.39872 * 107.91798 * 359.60620 * 4 3 2 29 28 N 1.30842 * 108.20312 * 0.24377 * 28 4 3 30 29 H 1.09000 * 109.46969 * 270.31009 * 1 2 3 31 30 H 1.08998 * 109.47179 * 30.31065 * 1 2 3 32 31 H 1.09004 * 109.47488 * 150.31316 * 1 2 3 33 32 H 1.08001 * 126.12627 * 359.97438 * 3 2 1 34 33 H 1.09005 * 111.24702 * 334.66034 * 5 4 3 35 34 H 1.08999 * 109.47171 * 297.71023 * 8 7 6 36 35 H 1.09000 * 109.47374 * 177.71556 * 8 7 6 37 36 H 1.08996 * 109.47265 * 60.00085 * 12 9 8 38 37 H 1.08999 * 109.46805 * 299.99533 * 12 9 8 39 38 H 1.07993 * 119.93853 * 0.02822 * 14 13 12 40 39 H 1.08002 * 119.87762 * 179.97438 * 15 14 13 41 40 H 1.08004 * 119.94524 * 180.29672 * 16 15 14 42 41 H 1.08002 * 120.06557 * 179.75064 * 17 16 15 43 42 H 0.96697 * 114.00014 * 180.02562 * 20 19 18 44 43 H 0.96702 * 113.99903 * 179.97438 * 21 19 18 45 44 H 1.08994 * 114.63272 * 172.70023 * 22 7 6 46 45 H 1.09006 * 114.63283 * 306.72801 * 22 7 6 47 46 H 1.08997 * 114.55733 * 47.47022 * 27 7 6 48 47 H 1.09007 * 114.55061 * 181.20092 * 27 7 6 49 48 H 1.08002 * 125.89795 * 180.26651 * 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 1.0912 0.0000 4 6 3.5437 0.6665 -0.0034 5 6 4.7680 1.5452 -0.0073 6 8 5.9164 0.8983 -0.6799 7 6 6.8840 0.7956 0.4086 8 6 8.2280 0.1362 0.0930 9 7 8.8845 0.8621 -1.0026 10 1 9.0366 1.8207 -0.7271 11 1 8.2967 0.8369 -1.8224 12 6 10.1746 0.2285 -1.3060 13 6 10.8482 0.9736 -2.4295 14 6 10.7895 0.4824 -3.7173 15 6 11.4081 1.1653 -4.7499 16 6 12.0831 2.3465 -4.4984 17 6 12.1526 2.8442 -3.2131 18 6 11.5319 2.1604 -2.1693 19 8 12.3005 3.9328 -0.4435 20 8 10.9697 2.0252 0.3558 21 6 6.8694 2.1104 1.2407 22 6 5.3813 1.6803 1.4294 23 6 4.5414 2.2926 2.5207 24 8 4.4838 3.5047 2.6381 25 8 3.9197 1.5757 3.2861 26 6 6.0454 0.2886 1.6072 27 6 3.5346 -0.7321 0.0036 28 7 2.2891 -1.1328 0.0057 29 1 -0.3633 0.0056 1.0277 30 1 -0.3633 0.8872 -0.5186 31 1 -0.3634 -0.8928 -0.5090 32 1 1.9282 2.1193 -0.0004 33 1 4.5524 2.5213 -0.4420 34 1 8.0636 -0.8994 -0.2045 35 1 8.8630 0.1633 0.9786 36 1 10.0098 -0.8070 -1.6037 37 1 10.8097 0.2554 -0.4205 38 1 10.2600 -0.4367 -3.9200 39 1 11.3600 0.7770 -5.7565 40 1 12.5600 2.8780 -5.3087 41 1 12.6832 3.7642 -3.0171 42 1 12.2895 4.1996 0.4858 43 1 11.0681 2.4488 1.2195 44 1 7.4700 2.0794 2.1497 45 1 7.0089 3.0197 0.6559 46 1 5.3950 -0.5561 1.3799 47 1 6.6064 0.1687 2.5341 48 1 4.4054 -1.3710 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 REAL300018632690.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 01:18:41 Heat of formation + Delta-G solvation = 222.802006 kcal Electronic energy + Delta-G solvation = -35286.812802 eV Core-core repulsion = 30472.643097 eV Total energy + Delta-G solvation = -4814.169705 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 = 2.69 seconds Orbital eigenvalues (eV) -43.25209 -42.34532 -41.45588 -40.57671 -37.58783 -34.98831 -34.36023 -33.86931 -33.84041 -33.21011 -33.18741 -33.04911 -31.88367 -30.34633 -28.35815 -27.84146 -26.24738 -25.84975 -24.97560 -23.98130 -23.23102 -21.87979 -21.38078 -20.98324 -20.92246 -19.71394 -18.77515 -18.41232 -17.87412 -17.74177 -17.38527 -16.97535 -16.59599 -16.45495 -16.26415 -15.94171 -15.78309 -15.69566 -15.56668 -15.37407 -15.13118 -14.86976 -14.75222 -14.32765 -14.25884 -14.18806 -13.92127 -13.80597 -13.66717 -13.49132 -13.34589 -13.20270 -12.99867 -12.76886 -12.48961 -12.09419 -11.76206 -11.74603 -11.63120 -11.60795 -11.35362 -10.78033 -10.62558 -10.57707 -9.92737 -8.93113 -8.63925 -8.51162 -8.16424 -7.01238 -3.89652 -1.69789 -1.37572 0.01495 1.02613 1.34007 1.41628 1.75286 1.82221 1.97246 2.09984 2.20657 2.28241 2.38059 2.55487 2.65060 2.67642 2.72930 2.87129 3.05771 3.10864 3.30450 3.36842 3.40918 3.52142 3.58026 3.69748 3.72593 3.79372 3.94854 3.97920 4.07464 4.10157 4.31272 4.48441 4.49844 4.55612 4.71919 4.79726 4.80356 4.82021 4.96072 5.04112 5.16102 5.20492 5.33288 5.48404 5.53879 5.73325 5.77183 6.04955 6.10660 6.42908 7.13029 9.54303 9.93335 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.102 3.898 2 N -0.372 5.372 3 C 0.086 3.914 4 C -0.236 4.236 5 C 0.191 3.809 6 O -0.366 6.366 7 C 0.006 3.994 8 C 0.051 3.949 9 N -0.498 5.498 10 H 0.436 0.564 11 H 0.425 0.575 12 C 0.044 3.956 13 C -0.138 4.138 14 C -0.058 4.058 15 C -0.105 4.105 16 C -0.045 4.045 17 C -0.110 4.110 18 C 0.314 3.686 19 O -0.582 6.582 20 O -0.727 6.727 21 C -0.130 4.130 22 C -0.157 4.157 23 C 0.526 3.474 24 O -0.685 6.685 25 O -0.674 6.674 26 C -0.128 4.128 27 C 0.069 3.931 28 N -0.301 5.301 29 H 0.077 0.923 30 H 0.087 0.913 31 H 0.088 0.912 32 H 0.174 0.826 33 H 0.101 0.899 34 H 0.135 0.865 35 H 0.145 0.855 36 H 0.141 0.859 37 H 0.171 0.829 38 H 0.175 0.825 39 H 0.167 0.833 40 H 0.175 0.825 41 H 0.181 0.819 42 H 0.356 0.644 43 H 0.347 0.653 44 H 0.107 0.893 45 H 0.073 0.927 46 H 0.085 0.915 47 H 0.096 0.904 48 H 0.176 0.824 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.453 -7.041 -23.482 32.576 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 -0.153 5.153 3 C -0.061 4.061 4 C -0.247 4.247 5 C 0.134 3.866 6 O -0.287 6.287 7 C -0.034 4.034 8 C -0.071 4.071 9 N 0.009 4.991 10 H 0.273 0.727 11 H 0.256 0.744 12 C -0.077 4.077 13 C -0.139 4.139 14 C -0.076 4.076 15 C -0.122 4.122 16 C -0.062 4.062 17 C -0.127 4.127 18 C 0.302 3.698 19 O -0.412 6.412 20 O -0.560 6.560 21 C -0.168 4.168 22 C -0.160 4.160 23 C 0.359 3.641 24 O -0.601 6.601 25 O -0.588 6.588 26 C -0.167 4.167 27 C -0.117 4.117 28 N -0.122 5.122 29 H 0.095 0.905 30 H 0.106 0.894 31 H 0.107 0.893 32 H 0.191 0.809 33 H 0.119 0.881 34 H 0.153 0.847 35 H 0.163 0.837 36 H 0.159 0.841 37 H 0.188 0.812 38 H 0.193 0.807 39 H 0.185 0.815 40 H 0.192 0.808 41 H 0.198 0.802 42 H 0.194 0.806 43 H 0.186 0.814 44 H 0.125 0.875 45 H 0.092 0.908 46 H 0.103 0.897 47 H 0.115 0.885 48 H 0.193 0.807 Dipole moment (debyes) X Y Z Total from point charges 20.320 -8.724 -24.564 33.051 hybrid contribution 0.752 1.806 1.813 2.667 sum 21.072 -6.918 -22.750 31.772 Atomic orbital electron populations 1.21881 0.74001 1.04276 1.03799 1.48361 1.06686 1.03637 1.56636 1.22153 0.90544 0.93584 0.99796 1.19545 0.93306 0.93941 1.17925 1.21602 0.82154 0.92812 0.89995 1.89908 1.26022 1.82816 1.29916 1.24414 0.88541 1.00679 0.89793 1.23261 0.93543 0.98762 0.91495 1.44201 1.15157 1.21136 1.18625 0.72695 0.74432 1.22587 0.84555 0.98319 1.02247 1.20144 1.04753 0.93924 0.95121 1.21563 0.98364 1.00529 0.87145 1.21894 0.94630 0.94151 1.01566 1.21700 0.96498 0.95241 0.92806 1.21947 0.99764 1.03644 0.87356 1.29031 0.99548 0.89238 0.52010 1.93410 1.77447 1.43053 1.27249 1.93044 1.83700 1.50264 1.29009 1.24306 0.98836 0.94313 0.99304 1.25975 0.95029 0.96018 0.98943 1.17136 0.79683 0.85980 0.81285 1.90699 1.72345 1.18712 1.78325 1.90713 1.52083 1.67294 1.48715 1.24289 0.97333 0.99761 0.95278 1.23436 0.94876 0.93955 0.99463 1.77291 1.01512 1.08453 1.24937 0.90451 0.89407 0.89306 0.80869 0.88114 0.84738 0.83661 0.84103 0.81226 0.80743 0.81546 0.80783 0.80163 0.80569 0.81381 0.87502 0.90793 0.89669 0.88511 0.80707 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 26. 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 0.29 11.47 59.85 0.69 0.97 16 2 N -0.37 -2.67 4.01 -68.16 -0.27 -2.95 16 3 C 0.09 0.66 11.40 -17.22 -0.20 0.46 16 4 C -0.24 -1.71 5.03 -105.05 -0.53 -2.24 16 5 C 0.19 1.06 4.01 -25.84 -0.10 0.95 16 6 O -0.37 0.29 11.30 -35.23 -0.40 -0.10 16 7 C 0.01 -0.02 2.12 -96.75 -0.20 -0.22 16 8 C 0.05 -0.58 5.67 -3.82 -0.02 -0.60 16 9 N -0.50 7.24 1.59 -115.05 -0.18 7.06 16 10 H 0.44 -5.53 7.05 -39.29 -0.28 -5.80 16 11 H 0.42 -7.01 8.45 -39.29 -0.33 -7.34 16 12 C 0.04 -0.68 4.64 -4.97 -0.02 -0.71 16 13 C -0.14 1.93 5.38 -104.29 -0.56 1.36 16 14 C -0.06 0.90 9.66 -39.63 -0.38 0.51 16 15 C -0.10 1.52 10.04 -39.49 -0.40 1.12 16 16 C -0.04 0.59 10.03 -39.63 -0.40 0.19 16 17 C -0.11 1.18 9.75 -39.25 -0.38 0.80 16 18 C 0.31 -3.15 9.76 -38.73 -0.38 -3.53 16 19 O -0.58 0.92 17.25 -57.73 -1.00 -0.07 16 20 O -0.73 4.54 12.36 -57.73 -0.71 3.82 16 21 C -0.13 -0.27 7.60 -30.08 -0.23 -0.50 16 22 C -0.16 -1.37 1.61 -159.27 -0.26 -1.63 16 23 C 0.53 9.92 7.53 36.01 0.27 10.19 16 24 O -0.69 -15.59 18.00 -20.22 -0.36 -15.95 16 25 O -0.67 -15.62 17.86 -20.22 -0.36 -15.98 16 26 C -0.13 -0.46 7.04 -30.95 -0.22 -0.68 16 27 C 0.07 0.45 10.21 -17.36 -0.18 0.27 16 28 N -0.30 -2.50 12.58 30.63 0.39 -2.11 16 29 H 0.08 0.23 8.14 -51.93 -0.42 -0.19 16 30 H 0.09 0.01 8.14 -51.93 -0.42 -0.41 16 31 H 0.09 0.13 8.14 -51.93 -0.42 -0.29 16 32 H 0.17 1.02 8.06 -52.49 -0.42 0.59 16 33 H 0.10 0.57 8.14 -51.93 -0.42 0.15 16 34 H 0.13 -1.86 8.14 -51.93 -0.42 -2.28 16 35 H 0.15 -1.70 8.14 -51.93 -0.42 -2.12 16 36 H 0.14 -2.66 8.00 -51.93 -0.42 -3.07 16 37 H 0.17 -2.21 5.77 -51.93 -0.30 -2.51 16 38 H 0.18 -3.20 8.03 -52.49 -0.42 -3.62 16 39 H 0.17 -2.67 8.06 -52.49 -0.42 -3.09 16 40 H 0.17 -2.60 8.06 -52.48 -0.42 -3.02 16 41 H 0.18 -1.76 7.77 -52.49 -0.41 -2.17 16 42 H 0.36 -1.20 8.90 45.56 0.41 -0.80 16 43 H 0.35 -1.89 8.90 45.56 0.41 -1.49 16 44 H 0.11 0.20 7.83 -51.93 -0.41 -0.21 16 45 H 0.07 0.11 8.14 -51.93 -0.42 -0.31 16 46 H 0.08 0.38 5.07 -51.93 -0.26 0.12 16 47 H 0.10 0.33 7.83 -51.93 -0.41 -0.07 16 48 H 0.18 0.54 6.98 -52.49 -0.37 0.17 16 LS Contribution 399.67 15.07 6.02 6.02 Total: 0.00 -43.92 399.67 -7.39 -51.31 By element: Atomic # 1 Polarization: -30.76 SS G_CDS: -7.01 Total: -37.78 kcal Atomic # 6 Polarization: 10.23 SS G_CDS: -3.50 Total: 6.73 kcal Atomic # 7 Polarization: 2.07 SS G_CDS: -0.07 Total: 2.00 kcal Atomic # 8 Polarization: -25.45 SS G_CDS: -2.83 Total: -28.29 kcal Total LS contribution 6.02 Total: 6.02 kcal Total: -43.92 -7.39 -51.31 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. REAL300018632690.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 274.114 kcal (2) G-P(sol) polarization free energy of solvation -43.918 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 230.196 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.394 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.312 kcal (6) G-S(sol) free energy of system = (1) + (5) 222.802 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.69 seconds