Wall clock time and date at job start Mon Jan 13 2020 20:02:12 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 1.21279 * 1 3 3 C 1.50700 * 119.99770 * 2 1 4 4 C 1.52999 * 109.47482 * 359.97438 * 3 2 1 5 5 C 1.50700 * 109.47482 * 180.02562 * 4 3 2 6 6 C 1.38061 * 120.14539 * 265.02650 * 5 4 3 7 7 C 1.38396 * 120.05564 * 179.97438 * 6 5 4 8 8 C 1.38375 * 120.38222 * 359.50837 * 7 6 5 9 9 C 1.37981 * 120.06713 * 0.78102 * 8 7 6 10 10 C 1.39092 * 120.13884 * 85.00222 * 5 4 3 11 Xx 1.57021 * 132.97726 * 0.04544 * 10 5 4 12 11 O 1.42005 * 126.47472 * 359.97438 * 11 10 5 13 12 O 1.42101 * 107.04356 * 179.71755 * 11 10 5 14 13 C 1.42663 * 108.78587 * 0.26114 * 13 11 10 15 14 N 1.34774 * 120.00075 * 179.97438 * 2 1 3 16 15 C 1.46926 * 120.63118 * 179.72023 * 15 2 1 17 16 C 1.53624 * 108.54413 * 126.37166 * 16 15 2 18 17 C 1.53048 * 109.24187 * 54.85486 * 17 16 15 19 18 C 1.53034 * 109.53815 * 298.51612 * 18 17 16 20 19 C 1.53000 * 109.52458 * 181.32779 * 19 18 17 21 20 C 1.50699 * 109.47399 * 175.14406 * 20 19 18 22 21 N 1.32102 * 126.53319 * 269.69173 * 21 20 19 23 22 N 1.28941 * 107.63962 * 179.86948 * 22 21 20 24 23 N 1.28780 * 108.89657 * 0.39711 * 23 22 21 25 24 N 1.28946 * 108.88782 * 359.75362 * 24 23 22 26 25 C 1.46927 * 120.63238 * 0.02562 * 15 2 1 27 26 H 1.09001 * 109.46760 * 239.99371 * 3 2 1 28 27 H 1.09000 * 109.46915 * 120.00082 * 3 2 1 29 28 H 1.08997 * 109.46430 * 59.99922 * 4 3 2 30 29 H 1.09001 * 109.46953 * 300.00487 * 4 3 2 31 30 H 1.08006 * 119.97298 * 359.97438 * 6 5 4 32 31 H 1.08002 * 119.80676 * 180.02562 * 7 6 5 33 32 H 1.07994 * 119.96426 * 179.87987 * 8 7 6 34 33 H 0.96705 * 113.99700 * 179.71052 * 12 11 10 35 34 H 1.09000 * 109.49711 * 119.98664 * 14 13 11 36 35 H 1.09000 * 109.50192 * 240.05776 * 14 13 11 37 36 H 1.09002 * 109.58896 * 246.20557 * 16 15 2 38 37 H 1.08999 * 109.58489 * 6.63288 * 16 15 2 39 38 H 1.09002 * 109.63419 * 294.87008 * 17 16 15 40 39 H 1.08996 * 109.43753 * 174.72831 * 17 16 15 41 40 H 1.09000 * 109.45926 * 178.49025 * 18 17 16 42 41 H 1.09005 * 109.44132 * 58.52953 * 18 17 16 43 42 H 1.09003 * 109.50037 * 301.40932 * 19 18 17 44 43 H 1.08999 * 109.47503 * 295.14852 * 20 19 18 45 44 H 1.09002 * 109.46605 * 55.14559 * 20 19 18 46 45 H 1.09004 * 109.58550 * 353.37179 * 26 15 2 47 46 H 1.09004 * 109.58868 * 113.79348 * 26 15 2 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 1.2128 0.0000 0.0000 3 6 1.9662 1.3051 0.0000 4 6 0.9720 2.4681 -0.0006 5 6 1.7255 3.7732 -0.0013 6 6 1.9824 4.4260 1.1878 7 6 2.6750 5.6242 1.1851 8 6 3.1230 6.1709 -0.0045 9 6 2.8668 5.5304 -1.1995 10 6 2.1654 4.3250 -1.1999 11 8 1.4166 2.6850 -3.1703 12 8 2.6941 4.8536 -3.4876 13 6 3.1991 5.8731 -2.6269 14 7 1.8867 -1.1672 0.0005 15 6 3.3558 -1.1833 -0.0056 16 6 3.8398 -2.0490 1.1676 17 6 3.1959 -3.4341 1.0716 18 6 1.6746 -3.2991 1.1685 19 6 1.0331 -4.6867 1.1058 20 6 -0.4533 -4.5632 1.3206 21 7 -1.0878 -4.6171 2.4781 22 7 -2.3464 -4.4678 2.2410 23 7 -2.5185 -4.3307 0.9722 24 7 -1.3708 -4.3860 0.3869 25 6 1.1661 -2.4476 0.0005 26 1 2.5930 1.3628 -0.8900 27 1 2.5929 1.3629 0.8900 28 1 0.3451 2.4104 0.8891 29 1 0.3457 2.4101 -0.8908 30 1 1.6427 4.0013 2.1209 31 1 2.8741 6.1313 2.1177 32 1 3.6611 7.1073 0.0011 33 1 1.4480 2.5806 -4.1312 34 1 4.2807 5.9436 -2.7420 35 1 2.7425 6.8280 -2.8870 36 1 3.7127 -1.6044 -0.9456 37 1 3.7329 -0.1670 0.1084 38 1 3.5561 -1.5805 2.1099 39 1 4.9243 -2.1480 1.1221 40 1 3.5577 -4.0600 1.8874 41 1 3.4600 -3.8917 0.1182 42 1 1.4112 -2.8188 2.1109 43 1 1.2234 -5.1312 0.1289 44 1 1.4611 -5.3202 1.8828 45 1 0.0979 -2.2658 0.1186 46 1 1.3484 -2.9695 -0.9389 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300019889569.mol2 47 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 20:02:12 Heat of formation + Delta-G solvation = 144.434640 kcal Electronic energy + Delta-G solvation = -31826.896197 eV Core-core repulsion = 27373.958911 eV Total energy + Delta-G solvation = -4452.937286 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 343.178 amu Computer time = 2.61 seconds Orbital eigenvalues (eV) -40.92769 -40.57715 -39.92526 -37.56215 -35.68446 -34.31905 -33.89676 -32.36384 -31.91827 -31.21861 -30.51831 -30.37362 -29.26577 -26.40318 -26.01250 -25.67871 -24.17755 -22.38235 -22.24439 -21.23073 -20.47286 -20.19817 -19.11559 -18.73743 -17.32771 -16.68982 -16.57892 -15.80740 -15.53929 -15.23430 -15.15552 -14.84475 -14.59371 -14.43261 -14.16877 -14.08175 -13.97141 -13.67451 -13.60625 -13.32849 -13.22933 -13.00191 -12.75467 -12.43873 -12.36941 -12.18276 -11.84321 -11.54466 -11.49000 -11.32766 -11.04454 -10.81511 -10.67661 -10.51538 -10.14278 -10.11501 -9.93866 -9.77740 -9.54630 -9.32218 -9.04263 -8.73828 -8.41161 -8.19098 -8.15885 -7.46534 -5.81430 -2.20611 0.13111 0.20590 2.57227 2.81361 3.12103 3.58027 3.68143 3.94807 4.12497 4.22427 4.41759 4.45182 4.67978 4.70947 4.73611 4.82028 4.84794 4.90824 4.94355 5.04379 5.17185 5.18659 5.20272 5.25865 5.28902 5.35291 5.40493 5.43099 5.50948 5.64438 5.71438 5.74109 5.79560 5.85746 5.90710 6.02126 6.07069 6.10182 6.21250 6.23449 6.32583 6.44935 6.66655 6.74550 6.82195 7.09359 7.59960 7.67609 8.17758 8.27583 8.38135 8.77473 11.53267 Molecular weight = 343.18amu Principal moments of inertia in cm(-1) A = 0.015115 B = 0.002614 C = 0.002548 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1851.959977 B =10709.328672 C =10984.716093 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.530 6.530 2 C 0.512 3.488 3 C -0.132 4.132 4 C -0.072 4.072 5 C -0.075 4.075 6 C -0.085 4.085 7 C -0.096 4.096 8 C -0.105 4.105 9 C -0.078 4.078 10 C 0.258 3.742 11 O -0.531 6.531 12 O -0.469 6.469 13 C 0.093 3.907 14 N -0.612 5.612 15 C 0.106 3.894 16 C -0.133 4.133 17 C -0.115 4.115 18 C -0.089 4.089 19 C 0.006 3.994 20 C 0.053 3.947 21 N -0.392 5.392 22 N -0.201 5.201 23 N -0.198 5.198 24 N -0.386 5.386 25 C 0.121 3.879 26 H 0.098 0.902 27 H 0.094 0.906 28 H 0.096 0.904 29 H 0.102 0.898 30 H 0.164 0.836 31 H 0.152 0.848 32 H 0.160 0.840 33 H 0.355 0.645 34 H 0.067 0.933 35 H 0.067 0.933 36 H 0.069 0.931 37 H 0.080 0.920 38 H 0.066 0.934 39 H 0.073 0.927 40 H 0.067 0.933 41 H 0.064 0.936 42 H 0.072 0.928 43 H 0.067 0.933 44 H 0.070 0.930 45 H 0.103 0.897 46 H 0.065 0.935 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 21.361 22.972 -0.064 31.369 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 -0.406 6.406 2 C 0.299 3.701 3 C -0.172 4.172 4 C -0.109 4.109 5 C -0.076 4.076 6 C -0.102 4.102 7 C -0.114 4.114 8 C -0.123 4.123 9 C -0.079 4.079 10 C 0.243 3.757 11 O -0.365 6.365 12 O -0.409 6.409 13 C 0.011 3.989 14 N -0.345 5.345 15 C -0.017 4.017 16 C -0.171 4.171 17 C -0.152 4.152 18 C -0.110 4.110 19 C -0.036 4.036 20 C -0.229 4.229 21 N -0.257 5.257 22 N -0.193 5.193 23 N -0.189 5.189 24 N -0.251 5.251 25 C 0.000 4.000 26 H 0.116 0.884 27 H 0.112 0.888 28 H 0.114 0.886 29 H 0.120 0.880 30 H 0.181 0.819 31 H 0.170 0.830 32 H 0.177 0.823 33 H 0.192 0.808 34 H 0.085 0.915 35 H 0.085 0.915 36 H 0.088 0.912 37 H 0.098 0.902 38 H 0.085 0.915 39 H 0.091 0.909 40 H 0.085 0.915 41 H 0.083 0.917 42 H 0.090 0.910 43 H 0.086 0.914 44 H 0.088 0.912 45 H 0.122 0.878 46 H 0.083 0.917 Dipole moment (debyes) X Y Z Total from point charges 19.504 22.990 0.584 30.154 hybrid contribution 0.908 -0.386 -1.181 1.538 sum 20.412 22.604 -0.597 30.462 Atomic orbital electron populations 1.90780 1.13792 1.87047 1.48969 1.20406 0.88063 0.85100 0.76485 1.21647 0.98966 0.92083 1.04475 1.20497 0.96835 0.86843 1.06721 1.20691 0.99510 1.00048 0.87306 1.21279 0.99198 0.94919 0.94850 1.21509 0.95761 0.95088 0.99057 1.21072 1.01067 1.01051 0.89146 1.23350 0.96309 0.89807 0.98401 1.30673 1.00961 0.85541 0.58488 1.93503 1.79138 1.37937 1.25880 1.94972 1.78134 1.38202 1.29615 1.20554 0.98741 0.94914 0.84704 1.48171 1.06574 1.06503 1.73268 1.21836 0.80110 1.00738 0.99065 1.21985 1.00004 0.96592 0.98528 1.21599 0.95170 0.96214 1.02255 1.21431 0.93827 0.96536 0.99180 1.19360 0.87831 0.95082 1.01309 1.25162 0.97340 1.11702 0.88727 1.74575 1.00886 1.23111 1.27115 1.77910 1.09660 1.20688 1.11016 1.77928 1.18454 1.21037 1.01529 1.74605 0.96552 1.22526 1.31392 1.21737 0.98960 0.81608 0.97700 0.88415 0.88808 0.88555 0.87991 0.81859 0.82996 0.82255 0.80766 0.91528 0.91549 0.91247 0.90214 0.91529 0.90881 0.91464 0.91697 0.90956 0.91442 0.91161 0.87841 0.91667 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.53 -11.79 15.39 5.56 0.09 -11.70 16 2 C 0.51 8.66 7.70 -10.99 -0.08 8.58 16 3 C -0.13 -1.51 4.03 -27.88 -0.11 -1.63 16 4 C -0.07 -0.81 4.62 -27.88 -0.13 -0.94 16 5 C -0.08 -0.64 5.16 -104.37 -0.54 -1.17 16 6 C -0.08 -0.41 9.69 -39.59 -0.38 -0.80 16 7 C -0.10 -0.30 10.04 -39.47 -0.40 -0.69 16 8 C -0.11 -0.41 10.04 -39.63 -0.40 -0.81 16 9 C -0.08 -0.60 6.31 -104.35 -0.66 -1.26 16 10 C 0.26 2.68 9.97 -38.81 -0.39 2.30 16 11 O -0.53 -8.62 17.74 -56.57 -1.00 -9.62 16 12 O -0.47 -7.24 15.05 -56.57 -0.85 -8.09 16 13 C 0.09 0.90 7.74 35.91 0.28 1.18 16 14 N -0.61 -9.70 2.97 -172.48 -0.51 -10.22 16 15 C 0.11 1.15 6.37 -3.49 -0.02 1.13 16 16 C -0.13 -1.37 6.10 -26.38 -0.16 -1.53 16 17 C -0.11 -1.46 5.17 -26.69 -0.14 -1.60 16 18 C -0.09 -1.61 2.33 -90.49 -0.21 -1.82 16 19 C 0.01 0.12 5.32 -27.88 -0.15 -0.03 16 20 C 0.05 1.50 6.83 -156.73 -1.07 0.43 16 21 N -0.39 -12.25 12.43 32.43 0.40 -11.85 16 22 N -0.20 -6.69 13.47 60.35 0.81 -5.88 16 23 N -0.20 -6.60 13.47 60.35 0.81 -5.79 16 24 N -0.39 -12.02 11.94 32.43 0.39 -11.63 16 25 C 0.12 2.36 5.42 -3.69 -0.02 2.34 16 26 H 0.10 1.10 7.93 -51.93 -0.41 0.68 16 27 H 0.09 0.78 7.70 -51.93 -0.40 0.38 16 28 H 0.10 1.05 8.01 -51.93 -0.42 0.64 16 29 H 0.10 1.49 7.29 -51.93 -0.38 1.11 16 30 H 0.16 0.47 8.06 -52.48 -0.42 0.05 16 31 H 0.15 0.01 8.06 -52.49 -0.42 -0.41 16 32 H 0.16 0.15 8.06 -52.49 -0.42 -0.27 16 33 H 0.36 4.78 9.30 45.56 0.42 5.21 16 34 H 0.07 0.54 8.14 -51.93 -0.42 0.11 16 35 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 36 H 0.07 0.70 8.14 -51.93 -0.42 0.28 16 37 H 0.08 0.67 5.93 -51.93 -0.31 0.36 16 38 H 0.07 0.72 8.14 -51.93 -0.42 0.30 16 39 H 0.07 0.56 8.14 -51.93 -0.42 0.14 16 40 H 0.07 0.80 8.14 -51.93 -0.42 0.37 16 41 H 0.06 0.77 8.14 -51.93 -0.42 0.34 16 42 H 0.07 1.47 8.14 -51.93 -0.42 1.05 16 43 H 0.07 1.31 8.14 -51.93 -0.42 0.89 16 44 H 0.07 1.36 8.14 -51.93 -0.42 0.94 16 45 H 0.10 2.61 6.05 -51.93 -0.31 2.30 16 46 H 0.07 1.22 8.14 -51.93 -0.42 0.80 16 LS Contribution 381.24 15.07 5.75 5.75 Total: -1.00 -43.53 381.24 -6.42 -49.95 By element: Atomic # 1 Polarization: 23.13 SS G_CDS: -7.72 Total: 15.40 kcal Atomic # 6 Polarization: 8.26 SS G_CDS: -4.58 Total: 3.68 kcal Atomic # 7 Polarization: -47.26 SS G_CDS: 1.90 Total: -45.36 kcal Atomic # 8 Polarization: -27.65 SS G_CDS: -1.77 Total: -29.42 kcal Total LS contribution 5.75 Total: 5.75 kcal Total: -43.53 -6.42 -49.95 kcal The number of atoms in the molecule is 46 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. REAL300019889569.mol2 47 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 194.388 kcal (2) G-P(sol) polarization free energy of solvation -43.529 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 150.859 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.424 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -49.953 kcal (6) G-S(sol) free energy of system = (1) + (5) 144.435 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.61 seconds