Wall clock time and date at job start Mon Jan 13 2020 18:57:26 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 1.21284 * 1 3 3 C 1.50704 * 119.99367 * 2 1 4 4 C 1.52992 * 109.47539 * 359.97438 * 3 2 1 5 5 C 1.50697 * 109.47332 * 179.97438 * 4 3 2 6 6 C 1.38062 * 120.14822 * 264.98183 * 5 4 3 7 7 C 1.38391 * 120.06193 * 180.02562 * 6 5 4 8 8 C 1.38369 * 120.37796 * 0.02562 * 7 6 5 9 9 C 1.38043 * 120.04981 * 359.94152 * 8 7 6 10 10 C 1.39096 * 120.14254 * 85.00367 * 5 4 3 11 Xx 1.57026 * 132.97228 * 359.95620 * 10 5 4 12 11 O 1.41999 * 126.47922 * 359.97438 * 11 10 5 13 12 O 1.42103 * 107.04226 * 180.02562 * 11 10 5 14 13 C 1.42669 * 108.78598 * 0.02562 * 13 11 10 15 14 N 1.34771 * 120.00268 * 179.97438 * 2 1 3 16 15 C 1.46928 * 120.63134 * 174.46529 * 15 2 1 17 16 C 1.53186 * 108.77765 * 126.36763 * 16 15 2 18 17 C 1.53049 * 109.30928 * 54.63708 * 17 16 15 19 18 C 1.53042 * 109.53870 * 298.63455 * 18 17 16 20 19 C 1.46920 * 120.63240 * 354.19298 * 15 2 1 21 20 C 1.53005 * 109.58536 * 353.41043 * 20 15 2 22 21 C 1.50701 * 109.47099 * 181.69500 * 21 20 15 23 22 N 1.32103 * 126.53895 * 274.74107 * 22 21 20 24 23 N 1.28939 * 107.64239 * 179.86954 * 23 22 21 25 24 N 1.28786 * 108.89210 * 0.40124 * 24 23 22 26 25 N 1.28937 * 108.89538 * 359.74878 * 25 24 23 27 26 H 1.09004 * 109.46431 * 239.99606 * 3 2 1 28 27 H 1.09000 * 109.46929 * 120.00411 * 3 2 1 29 28 H 1.08999 * 109.46880 * 59.99888 * 4 3 2 30 29 H 1.09000 * 109.47590 * 300.00305 * 4 3 2 31 30 H 1.08000 * 119.96943 * 0.03964 * 6 5 4 32 31 H 1.07996 * 119.81496 * 179.97438 * 7 6 5 33 32 H 1.08002 * 119.96362 * 179.97438 * 8 7 6 34 33 H 0.96702 * 114.00045 * 180.02562 * 12 11 10 35 34 H 1.08996 * 109.50428 * 119.98434 * 14 13 11 36 35 H 1.09005 * 109.49985 * 240.05843 * 14 13 11 37 36 H 1.08996 * 109.59183 * 246.16385 * 16 15 2 38 37 H 1.09003 * 109.58423 * 6.43991 * 16 15 2 39 38 H 1.09000 * 109.50027 * 174.58563 * 17 16 15 40 39 H 1.09000 * 109.50104 * 294.69389 * 17 16 15 41 40 H 1.08998 * 109.45912 * 58.65579 * 18 17 16 42 41 H 1.09002 * 109.45972 * 178.62858 * 18 17 16 43 42 H 1.08996 * 109.49442 * 181.31356 * 19 18 17 44 43 H 1.08997 * 109.49613 * 301.38324 * 19 18 17 45 44 H 1.08997 * 109.59379 * 113.83990 * 20 15 2 46 45 H 1.08998 * 109.47378 * 301.70098 * 21 20 15 47 46 H 1.08999 * 109.46889 * 61.70183 * 21 20 15 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 1.3052 0.0000 4 6 0.9720 2.4680 -0.0006 5 6 1.7254 3.7732 0.0000 6 6 1.9807 4.4258 1.1895 7 6 2.6723 5.6246 1.1880 8 6 3.1117 6.1774 -0.0020 9 6 2.8625 5.5331 -1.1971 10 6 2.1662 4.3258 -1.1980 11 8 1.4222 2.6850 -3.1696 12 8 2.7033 4.8517 -3.4844 13 6 3.2049 5.8724 -2.6230 14 7 1.8868 -1.1671 0.0005 15 6 3.3508 -1.1862 -0.1214 16 6 3.9321 -1.9947 1.0427 17 6 3.2853 -3.3816 1.0684 18 6 1.7770 -3.2391 1.2848 19 6 1.1719 -2.4442 0.1290 20 6 -0.3079 -2.1775 0.4119 21 6 -1.0306 -3.4886 0.5845 22 7 -1.5355 -4.2409 -0.3769 23 7 -2.0679 -5.2768 0.1762 24 7 -1.9187 -5.1910 1.4525 25 7 -1.2850 -4.1020 1.7266 26 1 2.5929 1.3629 -0.8900 27 1 2.5929 1.3630 0.8900 28 1 0.3450 2.4104 0.8891 29 1 0.3456 2.4101 -0.8908 30 1 1.6407 4.0004 2.1221 31 1 2.8695 6.1319 2.1207 32 1 3.6504 7.1134 0.0046 33 1 1.4591 2.5784 -4.1301 34 1 4.2872 5.9411 -2.7319 35 1 2.7511 6.8274 -2.8878 36 1 3.6329 -1.6512 -1.0660 37 1 3.7336 -0.1662 -0.0877 38 1 5.0093 -2.0980 0.9119 39 1 3.7267 -1.4802 1.9814 40 1 3.4700 -3.8860 0.1199 41 1 3.7148 -3.9676 1.8810 42 1 1.3204 -4.2279 1.3263 43 1 1.5920 -2.7132 2.2215 44 1 1.2726 -3.0140 -0.7947 45 1 -0.4030 -1.5875 1.3234 46 1 -0.7443 -1.6293 -0.4230 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 REAL300020216281.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 18:57:26 Heat of formation + Delta-G solvation = 162.942583 kcal Electronic energy + Delta-G solvation = -32241.926390 eV Core-core repulsion = 27789.791669 eV Total energy + Delta-G solvation = -4452.134721 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 = 3.87 seconds Orbital eigenvalues (eV) -40.94952 -40.60367 -40.11865 -37.34896 -35.70729 -34.43471 -33.15318 -32.67801 -32.35783 -31.19317 -30.34484 -30.22695 -29.36718 -26.67546 -26.02134 -25.24735 -24.27412 -22.42733 -22.03069 -21.20804 -20.66802 -20.22486 -19.27457 -18.75423 -17.09091 -16.66205 -16.49309 -15.95547 -15.45794 -15.25533 -15.13791 -14.81928 -14.39511 -14.32878 -14.23628 -14.08751 -13.95333 -13.64902 -13.52189 -13.41290 -13.25833 -13.03665 -12.84550 -12.49322 -12.29374 -12.00752 -11.82596 -11.50336 -11.48391 -11.29717 -10.88991 -10.81085 -10.78475 -10.48679 -10.32228 -10.11487 -9.91731 -9.74446 -9.33892 -9.04245 -9.02498 -8.56129 -8.32430 -8.13536 -8.13388 -7.38807 -5.80707 -2.20218 0.13412 0.20582 2.57262 2.80089 3.08165 3.58220 3.68321 3.94383 4.12518 4.22314 4.39809 4.55316 4.67944 4.73363 4.76108 4.82975 4.84072 4.91314 4.94471 5.06489 5.17578 5.18954 5.21367 5.28887 5.32061 5.35648 5.43117 5.46423 5.51274 5.64447 5.69948 5.74610 5.85239 5.89073 5.91012 6.03191 6.06886 6.12683 6.23930 6.34785 6.38504 6.54880 6.76760 6.79759 7.09588 7.18671 7.60908 7.77905 8.21365 8.29202 8.46035 8.81862 11.57169 Molecular weight = 343.18amu Principal moments of inertia in cm(-1) A = 0.015375 B = 0.002769 C = 0.002678 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1820.713710 B =10111.278650 C =10453.084757 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.522 6.522 2 C 0.514 3.486 3 C -0.135 4.135 4 C -0.071 4.071 5 C -0.075 4.075 6 C -0.085 4.085 7 C -0.097 4.097 8 C -0.106 4.106 9 C -0.078 4.078 10 C 0.258 3.742 11 O -0.530 6.530 12 O -0.470 6.470 13 C 0.092 3.908 14 N -0.607 5.607 15 C 0.107 3.893 16 C -0.133 4.133 17 C -0.121 4.121 18 C -0.121 4.121 19 C 0.158 3.842 20 C 0.010 3.990 21 C 0.056 3.944 22 N -0.391 5.391 23 N -0.203 5.203 24 N -0.204 5.204 25 N -0.390 5.390 26 H 0.096 0.904 27 H 0.093 0.907 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 0.356 0.644 34 H 0.067 0.933 35 H 0.067 0.933 36 H 0.069 0.931 37 H 0.081 0.919 38 H 0.071 0.929 39 H 0.066 0.934 40 H 0.061 0.939 41 H 0.063 0.937 42 H 0.080 0.920 43 H 0.065 0.935 44 H 0.071 0.929 45 H 0.069 0.931 46 H 0.095 0.905 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.665 26.246 2.812 32.916 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 -0.399 6.399 2 C 0.302 3.698 3 C -0.175 4.175 4 C -0.108 4.108 5 C -0.076 4.076 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.124 4.124 9 C -0.079 4.079 10 C 0.243 3.757 11 O -0.363 6.363 12 O -0.410 6.410 13 C 0.011 3.989 14 N -0.341 5.341 15 C -0.016 4.016 16 C -0.171 4.171 17 C -0.158 4.158 18 C -0.160 4.160 19 C 0.055 3.945 20 C -0.031 4.031 21 C -0.227 4.227 22 N -0.256 5.256 23 N -0.195 5.195 24 N -0.196 5.196 25 N -0.255 5.255 26 H 0.115 0.885 27 H 0.111 0.889 28 H 0.115 0.885 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 0.193 0.807 34 H 0.084 0.916 35 H 0.084 0.916 36 H 0.087 0.913 37 H 0.100 0.900 38 H 0.090 0.910 39 H 0.085 0.915 40 H 0.080 0.920 41 H 0.081 0.919 42 H 0.098 0.902 43 H 0.084 0.916 44 H 0.089 0.911 45 H 0.088 0.912 46 H 0.113 0.887 Dipole moment (debyes) X Y Z Total from point charges 18.377 25.210 3.430 31.385 hybrid contribution 0.531 0.410 -1.165 1.344 sum 18.909 25.620 2.265 31.922 Atomic orbital electron populations 1.90801 1.13540 1.86575 1.48950 1.20382 0.88111 0.84898 0.76415 1.21704 0.99041 0.92315 1.04437 1.20497 0.96816 0.86788 1.06717 1.20700 0.99499 1.00108 0.87265 1.21270 0.99176 0.94971 0.94842 1.21504 0.95858 0.95089 0.99026 1.21087 1.01118 1.01005 0.89153 1.23343 0.96353 0.89814 0.98405 1.30640 1.01055 0.85436 0.58549 1.93495 1.78854 1.37950 1.26013 1.94974 1.78338 1.38027 1.29628 1.20553 0.98701 0.94923 0.84740 1.48221 1.06947 1.06318 1.72619 1.21732 0.79907 1.01009 0.98951 1.21914 0.99628 0.96857 0.98689 1.21557 0.96242 0.96137 1.01914 1.21816 0.94054 1.01722 0.98366 1.21217 0.92549 0.82358 0.98352 1.19965 0.89985 0.89858 1.03317 1.25477 1.07887 1.01112 0.88245 1.74606 1.16380 1.03115 1.31481 1.77916 1.21471 1.17739 1.02389 1.77898 1.17706 1.14023 1.09958 1.74604 1.18212 1.04897 1.27788 0.88532 0.88853 0.88508 0.87955 0.81865 0.83042 0.82297 0.80721 0.91564 0.91570 0.91282 0.90037 0.91029 0.91518 0.92032 0.91859 0.90189 0.91596 0.91124 0.91225 0.88653 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.52 -10.21 11.54 5.55 0.06 -10.14 16 2 C 0.51 7.94 7.53 -10.99 -0.08 7.86 16 3 C -0.13 -1.42 4.04 -27.88 -0.11 -1.53 16 4 C -0.07 -0.73 4.62 -27.89 -0.13 -0.86 16 5 C -0.08 -0.59 5.16 -104.37 -0.54 -1.13 16 6 C -0.08 -0.37 9.68 -39.59 -0.38 -0.75 16 7 C -0.10 -0.26 10.04 -39.48 -0.40 -0.66 16 8 C -0.11 -0.39 10.04 -39.60 -0.40 -0.79 16 9 C -0.08 -0.59 6.31 -104.36 -0.66 -1.24 16 10 C 0.26 2.58 9.97 -38.84 -0.39 2.19 16 11 O -0.53 -8.38 17.75 -56.57 -1.00 -9.39 16 12 O -0.47 -7.16 15.05 -56.57 -0.85 -8.02 16 13 C 0.09 0.89 7.74 35.92 0.28 1.17 16 14 N -0.61 -9.25 2.98 -165.47 -0.49 -9.74 16 15 C 0.11 1.17 6.35 -3.71 -0.02 1.15 16 16 C -0.13 -1.38 6.08 -26.61 -0.16 -1.54 16 17 C -0.12 -1.64 5.89 -26.68 -0.16 -1.80 16 18 C -0.12 -2.23 4.96 -26.83 -0.13 -2.36 16 19 C 0.16 3.08 3.01 -67.82 -0.20 2.88 16 20 C 0.01 0.23 3.81 -27.88 -0.11 0.12 16 21 C 0.06 1.63 6.48 -156.72 -1.02 0.62 16 22 N -0.39 -12.51 12.43 32.44 0.40 -12.10 16 23 N -0.20 -6.77 13.47 60.35 0.81 -5.96 16 24 N -0.20 -6.74 13.47 60.35 0.81 -5.92 16 25 N -0.39 -12.16 12.17 32.44 0.39 -11.77 16 26 H 0.10 1.02 7.71 -51.93 -0.40 0.62 16 27 H 0.09 0.71 7.92 -51.93 -0.41 0.29 16 28 H 0.10 0.93 8.01 -51.93 -0.42 0.51 16 29 H 0.10 1.39 7.30 -51.93 -0.38 1.01 16 30 H 0.16 0.36 8.06 -52.49 -0.42 -0.06 16 31 H 0.15 -0.04 8.06 -52.49 -0.42 -0.46 16 32 H 0.16 0.12 8.06 -52.49 -0.42 -0.30 16 33 H 0.36 4.70 9.30 45.56 0.42 5.13 16 34 H 0.07 0.53 8.14 -51.93 -0.42 0.10 16 35 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 36 H 0.07 0.74 8.14 -51.93 -0.42 0.32 16 37 H 0.08 0.67 5.93 -51.93 -0.31 0.36 16 38 H 0.07 0.58 8.14 -51.93 -0.42 0.15 16 39 H 0.07 0.68 8.14 -51.93 -0.42 0.26 16 40 H 0.06 0.83 8.14 -51.93 -0.42 0.41 16 41 H 0.06 0.80 8.14 -51.93 -0.42 0.38 16 42 H 0.08 1.80 7.20 -51.93 -0.37 1.42 16 43 H 0.07 1.23 8.14 -51.93 -0.42 0.80 16 44 H 0.07 1.48 8.14 -51.93 -0.42 1.06 16 45 H 0.07 1.67 7.25 -51.93 -0.38 1.29 16 46 H 0.10 2.41 6.22 -51.93 -0.32 2.09 16 LS Contribution 374.85 15.07 5.65 5.65 Total: -1.00 -42.12 374.85 -6.46 -48.58 By element: Atomic # 1 Polarization: 23.14 SS G_CDS: -7.64 Total: 15.51 kcal Atomic # 6 Polarization: 7.92 SS G_CDS: -4.61 Total: 3.31 kcal Atomic # 7 Polarization: -47.43 SS G_CDS: 1.93 Total: -45.50 kcal Atomic # 8 Polarization: -25.75 SS G_CDS: -1.79 Total: -27.54 kcal Total LS contribution 5.65 Total: 5.65 kcal Total: -42.12 -6.46 -48.58 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. REAL300020216281.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 211.519 kcal (2) G-P(sol) polarization free energy of solvation -42.118 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 169.401 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.458 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.576 kcal (6) G-S(sol) free energy of system = (1) + (5) 162.943 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.87 seconds