Wall clock time and date at job start Mon Jan 13 2020 22:24:03 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 C 2 2 N 1.46505 * 1 3 3 N 1.39918 * 125.83857 * 2 1 4 4 C 1.30739 * 109.16027 * 180.31371 * 3 2 1 5 5 C 1.40664 * 108.33265 * 359.74129 * 4 3 2 6 6 C 1.47439 * 126.44789 * 180.02562 * 5 4 3 7 7 O 1.22300 * 119.99854 * 359.96884 * 6 5 4 8 8 O 1.22300 * 120.00323 * 179.97438 * 6 5 4 9 9 C 1.35150 * 125.83060 * 179.86152 * 2 1 3 10 10 C 1.47583 * 126.46737 * 359.96632 * 9 2 1 11 11 O 1.21568 * 120.00172 * 99.65895 * 10 9 2 12 12 N 1.34781 * 119.99838 * 279.65638 * 10 9 2 13 13 C 1.46887 * 120.47547 * 174.97290 * 12 10 9 14 14 C 1.53326 * 108.76531 * 124.48826 * 13 12 10 15 15 C 1.52757 * 109.10348 * 52.54110 * 14 13 12 16 16 C 1.53394 * 113.52739 * 171.09842 * 15 14 13 17 17 C 1.53844 * 86.98035 * 220.21598 * 16 15 14 18 18 C 1.52993 * 113.60945 * 139.72451 * 17 16 15 19 Xx 1.56997 * 109.47674 * 87.43478 * 18 17 16 20 19 O 1.41999 * 120.00321 * 150.00271 * 19 18 17 21 20 O 1.42005 * 119.99839 * 330.00265 * 19 18 17 22 21 C 1.53413 * 113.47891 * 73.25866 * 15 14 13 23 22 C 1.52760 * 113.00545 * 302.22484 * 15 14 13 24 23 C 1.46881 * 120.47451 * 354.94560 * 12 10 9 25 24 H 1.09003 * 109.46928 * 275.13403 * 1 2 3 26 25 H 1.08998 * 109.46869 * 35.13373 * 1 2 3 27 26 H 1.08999 * 109.47514 * 155.13932 * 1 2 3 28 27 H 1.07997 * 125.83357 * 179.74689 * 4 3 2 29 28 H 1.09000 * 109.58998 * 4.70062 * 13 12 10 30 29 H 1.09007 * 109.58463 * 244.26910 * 13 12 10 31 30 H 1.08997 * 109.52574 * 292.65438 * 14 13 12 32 31 H 1.09003 * 109.53063 * 172.42938 * 14 13 12 33 32 H 1.09006 * 113.62777 * 334.73554 * 16 15 14 34 33 H 1.08996 * 113.63185 * 105.68898 * 16 15 14 35 34 H 1.09009 * 113.60266 * 270.59485 * 17 16 15 36 35 H 1.09008 * 109.47400 * 207.43978 * 18 17 16 37 36 H 1.09004 * 109.46584 * 327.43198 * 18 17 16 38 37 H 0.96698 * 114.00190 * 180.02562 * 20 19 18 39 38 H 0.96696 * 114.00056 * 180.02562 * 21 19 18 40 39 H 1.09001 * 113.63203 * 254.35016 * 22 15 14 41 40 H 1.08993 * 113.63564 * 25.30893 * 22 15 14 42 41 H 1.09004 * 109.53118 * 177.65004 * 23 15 14 43 42 H 1.09003 * 109.53768 * 297.87553 * 23 15 14 44 43 H 1.09001 * 109.59182 * 355.29550 * 24 12 10 45 44 H 1.09011 * 109.58182 * 115.71990 * 24 12 10 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 1.4651 0.0000 0.0000 3 7 2.2843 1.1343 0.0000 4 6 3.5367 0.7591 -0.0068 5 6 3.5773 -0.6470 -0.0054 6 6 4.7881 -1.4883 -0.0109 7 8 5.8946 -0.9674 -0.0179 8 8 4.6860 -2.7070 -0.0085 9 6 2.2562 -1.0957 0.0026 10 6 1.8075 -2.5017 0.0067 11 8 1.7904 -3.1373 -1.0294 12 7 1.4166 -3.0809 1.1593 13 6 0.8647 -4.4422 1.1591 14 6 1.6848 -5.3070 2.1237 15 6 1.7546 -4.6120 3.4822 16 6 2.3656 -5.4847 4.5858 17 6 1.2867 -4.9136 5.5221 18 6 0.6875 -5.9525 6.4721 19 8 0.9581 -6.3842 9.0120 20 8 2.9532 -5.7644 7.7140 21 6 0.4360 -4.6655 4.2645 22 6 2.3610 -3.2120 3.4062 23 6 1.5369 -2.3602 2.4334 24 1 -0.3633 0.0920 1.0236 25 1 -0.3633 0.8404 -0.5914 26 1 -0.3634 -0.9324 -0.4320 27 1 4.3936 1.4163 -0.0123 28 1 0.9229 -4.8600 0.1541 29 1 -0.1747 -4.4151 1.4863 30 1 2.6924 -5.4376 1.7290 31 1 1.2073 -6.2803 2.2363 32 1 2.2640 -6.5545 4.4034 33 1 3.3800 -5.1953 4.8602 34 1 1.5904 -3.9987 6.0311 35 1 -0.3294 -5.6609 6.7348 36 1 0.6712 -6.9260 5.9821 37 1 1.5749 -6.4098 9.7563 38 1 3.4061 -5.8417 8.5648 39 1 -0.1013 -3.7173 4.2806 40 1 -0.1991 -5.5087 3.9933 41 1 2.3452 -2.7538 4.3951 42 1 3.3893 -3.2789 3.0507 43 1 2.0380 -1.4065 2.2680 44 1 0.5446 -2.1866 2.8501 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300009850791.mol2 45 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 22:24:03 Heat of formation + Delta-G solvation = 27.750801 kcal Electronic energy + Delta-G solvation = -30989.425779 eV Core-core repulsion = 26565.132180 eV Total energy + Delta-G solvation = -4424.293599 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 323.171 amu Computer time = 3.16 seconds Orbital eigenvalues (eV) -41.30529 -40.60455 -38.74919 -36.58679 -36.00560 -32.92969 -32.16202 -32.07913 -31.68869 -31.34401 -31.12213 -29.64475 -28.02938 -26.55647 -26.50169 -24.47186 -23.55713 -22.34183 -21.22977 -20.63863 -19.52298 -18.65065 -17.65509 -16.92192 -16.22817 -16.15300 -15.34130 -15.18809 -14.94746 -14.85149 -14.72158 -14.32010 -14.11092 -13.99635 -13.76526 -13.62787 -13.42218 -13.21049 -13.05031 -12.96886 -12.82161 -12.58254 -12.41717 -12.28286 -12.09806 -12.05777 -11.81930 -11.61898 -11.29607 -10.78744 -10.65241 -10.39321 -10.36116 -9.88597 -9.75093 -9.70520 -8.89634 -8.74497 -8.51980 -7.74521 -7.60052 -7.45824 -7.29044 -5.13176 -1.51786 2.02789 2.56270 2.90046 3.21308 3.36359 3.45019 3.51252 3.67211 3.82340 4.04198 4.22486 4.38505 4.61611 4.76036 4.81339 4.89932 4.98163 4.99785 5.07857 5.12923 5.17071 5.18440 5.34388 5.40012 5.43135 5.52301 5.58219 5.68049 5.71768 5.79418 5.87813 5.96549 6.13590 6.14350 6.21591 6.31548 6.36998 6.64891 6.70736 7.23787 7.36206 7.50810 7.68133 7.87559 8.15555 8.43069 10.53042 10.97579 Molecular weight = 323.17amu Principal moments of inertia in cm(-1) A = 0.016076 B = 0.003706 C = 0.003548 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1741.269952 B = 7553.182197 C = 7890.902882 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.104 3.896 2 N -0.364 5.364 3 N -0.304 5.304 4 C 0.076 3.924 5 C -0.226 4.226 6 C 0.547 3.453 7 O -0.689 6.689 8 O -0.680 6.680 9 C 0.052 3.948 10 C 0.619 3.381 11 O -0.513 6.513 12 N -0.604 5.604 13 C 0.118 3.882 14 C -0.120 4.120 15 C -0.070 4.070 16 C -0.117 4.117 17 C -0.170 4.170 18 C 0.390 3.610 19 O -0.754 6.754 20 O -0.698 6.698 21 C -0.098 4.098 22 C -0.116 4.116 23 C 0.116 3.884 24 H 0.071 0.929 25 H 0.088 0.912 26 H 0.079 0.921 27 H 0.191 0.809 28 H 0.095 0.905 29 H 0.064 0.936 30 H 0.085 0.915 31 H 0.076 0.924 32 H 0.092 0.908 33 H 0.090 0.910 34 H 0.140 0.860 35 H 0.135 0.865 36 H 0.136 0.864 37 H 0.324 0.676 38 H 0.327 0.673 39 H 0.095 0.905 40 H 0.097 0.903 41 H 0.077 0.923 42 H 0.090 0.910 43 H 0.086 0.914 44 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -18.700 -4.595 8.078 20.882 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 -0.038 4.038 2 N -0.150 5.150 3 N -0.127 5.127 4 C -0.108 4.108 5 C -0.241 4.241 6 C 0.381 3.619 7 O -0.604 6.604 8 O -0.595 6.595 9 C -0.078 4.078 10 C 0.404 3.596 11 O -0.385 6.385 12 N -0.339 5.339 13 C -0.004 4.004 14 C -0.158 4.158 15 C -0.070 4.070 16 C -0.154 4.154 17 C -0.188 4.188 18 C 0.347 3.653 19 O -0.584 6.584 20 O -0.528 6.528 21 C -0.135 4.135 22 C -0.154 4.154 23 C -0.007 4.007 24 H 0.090 0.910 25 H 0.106 0.894 26 H 0.098 0.902 27 H 0.207 0.793 28 H 0.113 0.887 29 H 0.082 0.918 30 H 0.104 0.896 31 H 0.094 0.906 32 H 0.110 0.890 33 H 0.109 0.891 34 H 0.158 0.842 35 H 0.153 0.847 36 H 0.154 0.846 37 H 0.157 0.843 38 H 0.161 0.839 39 H 0.114 0.886 40 H 0.115 0.885 41 H 0.096 0.904 42 H 0.109 0.891 43 H 0.104 0.896 44 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges -20.161 -4.143 6.195 21.495 hybrid contribution 1.294 -0.431 1.652 2.143 sum -18.867 -4.573 7.848 20.940 Atomic orbital electron populations 1.21776 0.75096 1.03987 1.02936 1.48392 1.05892 1.02938 1.57779 1.77055 1.02554 1.06768 1.26343 1.24006 0.94009 0.95300 0.97530 1.23706 0.95835 0.95119 1.09394 1.15987 0.83822 0.85349 0.76751 1.90721 1.28226 1.78873 1.62627 1.90742 1.89919 1.16948 1.61931 1.21114 0.92225 0.87965 1.06478 1.16960 0.74895 0.84416 0.83297 1.90750 1.51777 1.63650 1.32334 1.47775 1.63813 1.15844 1.06483 1.21516 0.95538 0.81632 1.01731 1.21888 1.02920 0.97547 0.93441 1.21483 0.94185 0.96808 0.94567 1.23159 0.99969 0.99589 0.92689 1.24046 1.01171 1.01433 0.92154 1.32044 0.79912 1.02242 0.51078 1.93417 1.35224 1.96218 1.33530 1.93462 1.37312 1.95179 1.26866 1.23363 0.97523 1.03825 0.88811 1.21758 1.01528 0.92589 0.99488 1.21612 0.99401 0.96142 0.83557 0.91028 0.89366 0.90196 0.79260 0.88652 0.91798 0.89632 0.90585 0.88973 0.89122 0.84194 0.84693 0.84641 0.84264 0.83911 0.88640 0.88471 0.90428 0.89145 0.89568 0.91800 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 1.28 11.31 59.85 0.68 1.96 16 2 N -0.36 -6.81 4.01 -63.79 -0.26 -7.06 16 3 N -0.30 -6.19 12.50 30.78 0.38 -5.81 16 4 C 0.08 1.73 11.79 -17.10 -0.20 1.53 16 5 C -0.23 -6.02 6.16 -104.76 -0.64 -6.67 16 6 C 0.55 18.05 8.06 34.48 0.28 18.32 16 7 O -0.69 -24.50 17.82 -20.54 -0.37 -24.87 16 8 O -0.68 -23.80 16.69 -20.54 -0.34 -24.14 16 9 C 0.05 1.18 4.65 -82.11 -0.38 0.79 16 10 C 0.62 13.15 5.58 -12.45 -0.07 13.08 16 11 O -0.51 -12.60 16.50 5.31 0.09 -12.51 16 12 N -0.60 -9.44 2.94 -173.88 -0.51 -9.95 16 13 C 0.12 1.39 6.31 -3.66 -0.02 1.36 16 14 C -0.12 -1.20 5.25 -26.69 -0.14 -1.34 16 15 C -0.07 -0.58 0.75 -154.34 -0.12 -0.70 16 16 C -0.12 -0.92 6.70 -26.09 -0.17 -1.09 16 17 C -0.17 -0.90 3.12 -89.74 -0.28 -1.18 16 18 C 0.39 1.77 9.38 37.15 0.35 2.12 16 19 O -0.75 -12.68 17.78 -57.73 -1.03 -13.70 16 20 O -0.70 -11.22 17.00 -57.73 -0.98 -12.20 16 21 C -0.10 -0.36 6.41 -26.08 -0.17 -0.52 16 22 C -0.12 -1.36 5.20 -26.69 -0.14 -1.50 16 23 C 0.12 1.50 6.18 -3.67 -0.02 1.47 16 24 H 0.07 0.69 8.14 -51.93 -0.42 0.26 16 25 H 0.09 0.95 8.14 -51.93 -0.42 0.52 16 26 H 0.08 0.92 7.65 -51.93 -0.40 0.52 16 27 H 0.19 3.96 8.06 -52.49 -0.42 3.54 16 28 H 0.10 1.33 6.97 -51.93 -0.36 0.97 16 29 H 0.06 0.51 8.05 -51.92 -0.42 0.09 16 30 H 0.09 1.20 8.14 -51.93 -0.42 0.78 16 31 H 0.08 0.50 8.12 -51.93 -0.42 0.07 16 32 H 0.09 0.57 7.85 -51.93 -0.41 0.16 16 33 H 0.09 1.01 8.09 -51.93 -0.42 0.58 16 34 H 0.14 0.96 7.60 -51.92 -0.39 0.56 16 35 H 0.14 0.13 8.14 -51.92 -0.42 -0.29 16 36 H 0.14 0.14 7.84 -51.93 -0.41 -0.27 16 37 H 0.32 4.92 8.90 45.56 0.41 5.33 16 38 H 0.33 4.83 8.90 45.56 0.41 5.24 16 39 H 0.10 0.28 7.33 -51.93 -0.38 -0.10 16 40 H 0.10 0.09 8.03 -51.93 -0.42 -0.33 16 41 H 0.08 0.75 7.30 -51.93 -0.38 0.37 16 42 H 0.09 1.49 8.14 -51.93 -0.42 1.07 16 43 H 0.09 1.39 6.33 -51.93 -0.33 1.06 16 44 H 0.06 0.57 7.42 -51.92 -0.39 0.18 16 LS Contribution 367.26 15.07 5.53 5.53 Total: -1.00 -51.35 367.26 -5.38 -56.73 By element: Atomic # 1 Polarization: 27.18 SS G_CDS: -6.85 Total: 20.33 kcal Atomic # 6 Polarization: 28.70 SS G_CDS: -1.06 Total: 27.64 kcal Atomic # 7 Polarization: -22.43 SS G_CDS: -0.38 Total: -22.82 kcal Atomic # 8 Polarization: -84.80 SS G_CDS: -2.63 Total: -87.42 kcal Total LS contribution 5.53 Total: 5.53 kcal Total: -51.35 -5.38 -56.73 kcal The number of atoms in the molecule is 44 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. REAL300009850791.mol2 45 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 84.485 kcal (2) G-P(sol) polarization free energy of solvation -51.354 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 33.131 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.381 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -56.734 kcal (6) G-S(sol) free energy of system = (1) + (5) 27.751 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.16 seconds