Wall clock time and date at job start Mon Jan 13 2020 22:46:33 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 1.21921 * 1 3 3 O 1.21920 * 120.00020 * 2 1 4 4 C 1.50704 * 120.00009 * 179.97438 * 2 1 3 5 5 C 1.50705 * 109.54070 * 0.02562 * 4 2 1 6 6 O 1.21281 * 119.99746 * 239.82214 * 5 4 2 7 7 N 1.34773 * 119.99988 * 59.81903 * 5 4 2 8 8 C 1.47536 * 125.66271 * 0.03185 * 7 5 4 9 9 C 1.55134 * 104.99860 * 203.90701 * 8 7 5 10 10 C 1.53956 * 101.42338 * 324.25373 * 9 8 7 11 11 C 1.52496 * 115.79875 * 163.38274 * 10 9 8 12 12 C 1.54019 * 86.68140 * 93.33472 * 11 10 9 13 13 C 1.52998 * 113.64422 * 139.08994 * 12 11 10 14 Xx 1.57004 * 109.47002 * 87.20924 * 13 12 11 15 14 O 1.41996 * 120.00129 * 359.97438 * 14 13 12 16 15 O 1.41999 * 119.99683 * 179.97438 * 14 13 12 17 16 C 1.52507 * 115.78918 * 264.89780 * 10 9 8 18 17 C 1.47338 * 125.65696 * 179.97438 * 7 5 4 19 18 C 1.53178 * 109.61512 * 120.22188 * 4 2 1 20 19 C 1.53092 * 109.16163 * 176.89263 * 19 4 2 21 20 O 1.42901 * 109.41337 * 302.39309 * 20 19 4 22 21 C 1.42901 * 114.09978 * 61.15868 * 21 20 19 23 22 C 1.53089 * 109.41754 * 298.84274 * 22 21 20 24 23 H 1.09009 * 110.32664 * 322.78124 * 8 7 5 25 24 H 1.08999 * 110.33986 * 84.91621 * 8 7 5 26 25 H 1.08998 * 111.03455 * 206.22025 * 9 8 7 27 26 H 1.08998 * 111.03536 * 82.28563 * 9 8 7 28 27 H 1.09000 * 113.67984 * 207.77859 * 11 10 9 29 28 H 1.09002 * 113.67990 * 338.88717 * 11 10 9 30 29 H 1.09004 * 113.57025 * 269.85358 * 12 11 10 31 30 H 1.09001 * 109.46896 * 207.20704 * 13 12 11 32 31 H 1.08992 * 109.47186 * 327.20981 * 13 12 11 33 32 H 0.96697 * 114.00055 * 180.02562 * 15 14 13 34 33 H 0.96703 * 113.99377 * 179.97438 * 16 14 13 35 34 H 1.08992 * 113.67812 * 21.10742 * 17 10 9 36 35 H 1.08996 * 113.67622 * 152.21142 * 17 10 9 37 36 H 1.09004 * 109.97508 * 58.70566 * 18 7 5 38 37 H 1.09002 * 109.98015 * 297.41620 * 18 7 5 39 38 H 1.08996 * 109.51975 * 296.79655 * 19 4 2 40 39 H 1.08996 * 109.51904 * 56.98699 * 19 4 2 41 40 H 1.08995 * 109.48246 * 182.40978 * 20 19 4 42 41 H 1.08998 * 109.48707 * 62.37915 * 20 19 4 43 42 H 1.08999 * 109.48244 * 178.85553 * 22 21 20 44 43 H 1.09003 * 109.48867 * 58.82970 * 22 21 20 45 44 H 1.09010 * 109.51725 * 297.70327 * 23 22 21 46 45 H 1.08994 * 109.52368 * 177.51663 * 23 22 21 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 1.2192 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9948 -2.4518 0.0005 6 8 1.0027 -3.2556 0.9086 7 7 0.1115 -2.5840 -1.0088 8 6 -0.0073 -1.6835 -2.1714 9 6 -1.4650 -1.8628 -2.6709 10 6 -1.6953 -3.3621 -2.4075 11 6 -3.1496 -3.8210 -2.4120 12 6 -2.9456 -4.1568 -3.9012 13 6 -3.6010 -5.4714 -4.3292 14 8 -5.6197 -3.8861 -4.6790 15 8 -5.9114 -6.2762 -5.1806 16 6 -1.4428 -4.2901 -3.5911 17 6 -0.8951 -3.6525 -1.1348 18 6 2.8588 -1.3879 -1.2462 19 6 3.6769 -2.6809 -1.1963 20 8 4.4530 -2.7059 0.0034 21 6 3.6755 -2.6786 1.2020 22 6 2.8572 -1.3856 1.2486 23 1 0.1652 -0.6504 -1.8694 24 1 0.6996 -1.9732 -2.9489 25 1 -1.5451 -1.6356 -3.7339 26 1 -2.1559 -1.2528 -2.0889 27 1 -3.3347 -4.6950 -1.7875 28 1 -3.8633 -3.0156 -2.2386 29 1 -3.1808 -3.3295 -4.5708 30 1 -3.0582 -5.8888 -5.1773 31 1 -3.5759 -6.1771 -3.4989 32 1 -6.5448 -3.8198 -4.9526 33 1 -6.8125 -6.0133 -5.4130 34 1 -0.7979 -3.8582 -4.3562 35 1 -1.1433 -5.2973 -3.3014 36 1 -1.5572 -3.6444 -0.2689 37 1 -0.4018 -4.6210 -1.2178 38 1 2.2329 -1.3871 -2.1385 39 1 3.5324 -0.5314 -1.2717 40 1 4.3408 -2.7246 -2.0596 41 1 3.0037 -3.5380 -1.2116 42 1 4.3383 -2.7207 2.0663 43 1 3.0021 -3.5356 1.2183 44 1 3.5309 -0.5290 1.2733 45 1 2.2304 -1.3831 2.1402 There are 62 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 62 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 REAL300009850856.mol2 46 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 22:46:33 Heat of formation + Delta-G solvation = -95.715476 kcal Electronic energy + Delta-G solvation = -30644.956297 eV Core-core repulsion = 26283.930710 eV Total energy + Delta-G solvation = -4361.025588 eV No. of doubly occupied orbitals = 62 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.180 amu Computer time = 1.07 seconds Orbital eigenvalues (eV) -41.16280 -40.04958 -37.61370 -37.00622 -35.81257 -32.81641 -32.50355 -31.74621 -31.13573 -31.08577 -30.39960 -29.29545 -27.04774 -26.49149 -25.18354 -23.29358 -22.79244 -21.55344 -20.49137 -19.32038 -18.92265 -17.82854 -16.15662 -16.13131 -15.96820 -15.54310 -15.52531 -15.16043 -14.80844 -14.54852 -14.31179 -14.20846 -13.91794 -13.66512 -13.53185 -13.47312 -13.15076 -12.91350 -12.71360 -12.62544 -12.34756 -12.19860 -12.03382 -11.92523 -11.73578 -11.38593 -11.24984 -10.84117 -10.79436 -10.56568 -10.55102 -10.29026 -9.96616 -9.87244 -9.76305 -9.30927 -8.89618 -8.75283 -8.14192 -7.86321 -7.65870 -7.22438 -5.13313 -1.49403 3.29292 3.38335 3.46562 3.57602 3.73400 3.86844 4.08177 4.23656 4.29964 4.37037 4.79761 4.89719 4.92560 5.03934 5.11791 5.19606 5.27358 5.40503 5.42679 5.53492 5.58716 5.61551 5.66588 5.68939 5.75155 5.82027 5.86191 5.93949 5.97374 6.03355 6.07444 6.20081 6.28287 6.40530 6.48655 6.53115 6.61103 6.72980 6.88161 6.92614 7.62158 7.69030 7.87432 8.06500 8.83409 10.23732 10.63842 Molecular weight = 313.18amu Principal moments of inertia in cm(-1) A = 0.022949 B = 0.003768 C = 0.003533 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1219.828916 B = 7428.900914 C = 7922.278193 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.513 3.487 3 O -0.678 6.678 4 C -0.149 4.149 5 C 0.571 3.429 6 O -0.564 6.564 7 N -0.599 5.599 8 C 0.090 3.910 9 C -0.105 4.105 10 C -0.092 4.092 11 C -0.114 4.114 12 C -0.168 4.168 13 C 0.388 3.612 14 O -0.706 6.706 15 O -0.747 6.747 16 C -0.089 4.089 17 C 0.128 3.872 18 C -0.133 4.133 19 C 0.063 3.937 20 O -0.388 6.388 21 C 0.052 3.948 22 C -0.112 4.112 23 H 0.115 0.885 24 H 0.053 0.947 25 H 0.080 0.920 26 H 0.090 0.910 27 H 0.093 0.907 28 H 0.093 0.907 29 H 0.146 0.854 30 H 0.136 0.864 31 H 0.137 0.863 32 H 0.326 0.674 33 H 0.324 0.676 34 H 0.100 0.900 35 H 0.098 0.902 36 H 0.071 0.929 37 H 0.062 0.938 38 H 0.072 0.928 39 H 0.086 0.914 40 H 0.088 0.912 41 H 0.039 0.961 42 H 0.085 0.915 43 H 0.071 0.929 44 H 0.078 0.922 45 H 0.070 0.930 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.085 -11.909 -8.702 14.750 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 -0.593 6.593 2 C 0.346 3.654 3 O -0.592 6.592 4 C -0.154 4.154 5 C 0.362 3.638 6 O -0.444 6.444 7 N -0.332 5.332 8 C -0.032 4.032 9 C -0.143 4.143 10 C -0.093 4.093 11 C -0.151 4.151 12 C -0.186 4.186 13 C 0.346 3.654 14 O -0.536 6.536 15 O -0.577 6.577 16 C -0.126 4.126 17 C 0.005 3.995 18 C -0.171 4.171 19 C -0.014 4.014 20 O -0.307 6.307 21 C -0.024 4.024 22 C -0.150 4.150 23 H 0.133 0.867 24 H 0.071 0.929 25 H 0.099 0.901 26 H 0.109 0.891 27 H 0.112 0.888 28 H 0.111 0.889 29 H 0.163 0.837 30 H 0.154 0.846 31 H 0.155 0.845 32 H 0.159 0.841 33 H 0.158 0.842 34 H 0.118 0.882 35 H 0.116 0.884 36 H 0.089 0.911 37 H 0.081 0.919 38 H 0.091 0.909 39 H 0.104 0.896 40 H 0.107 0.893 41 H 0.058 0.942 42 H 0.103 0.897 43 H 0.089 0.911 44 H 0.097 0.903 45 H 0.088 0.912 Dipole moment (debyes) X Y Z Total from point charges 1.623 -12.220 -7.735 14.553 hybrid contribution -1.992 0.040 -0.506 2.055 sum -0.369 -12.180 -8.241 14.711 Atomic orbital electron populations 1.90673 1.17093 1.89880 1.61632 1.17668 0.86093 0.84933 0.76717 1.90673 1.73891 1.32908 1.61754 1.22292 0.96277 0.99879 0.96984 1.20089 0.79868 0.84606 0.79189 1.90518 1.72837 1.45380 1.35675 1.48100 1.34397 1.27284 1.23382 1.22753 0.94930 0.98774 0.86781 1.22499 0.97822 0.92350 1.01609 1.21952 0.95922 0.96863 0.94533 1.23000 0.96288 1.03245 0.92568 1.24096 0.94263 0.99086 1.01138 1.32037 0.36204 0.97014 1.00161 1.93471 1.28571 1.39584 1.91942 1.93423 1.29910 1.41854 1.92528 1.23162 0.88899 1.01511 0.99007 1.21551 0.90590 0.91175 0.96223 1.22107 0.98690 0.99219 0.97075 1.22539 0.94652 0.96372 0.87789 1.87812 1.33972 1.94940 1.13994 1.22849 0.94667 0.98414 0.86489 1.21720 0.97943 0.98440 0.96918 0.86732 0.92874 0.90107 0.89149 0.88813 0.88857 0.83657 0.84581 0.84463 0.84051 0.84185 0.88180 0.88359 0.91117 0.91934 0.90932 0.89580 0.89350 0.94235 0.89695 0.91111 0.90310 0.91168 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 15. 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 -0.68 -21.11 14.52 -20.23 -0.29 -21.40 16 2 C 0.51 15.05 5.34 36.01 0.19 15.24 16 3 O -0.68 -22.12 17.58 -20.23 -0.36 -22.48 16 4 C -0.15 -3.52 0.43 -156.63 -0.07 -3.58 16 5 C 0.57 12.81 4.75 -10.98 -0.05 12.76 16 6 O -0.56 -13.36 14.17 5.56 0.08 -13.28 16 7 N -0.60 -11.15 3.08 -170.77 -0.53 -11.67 16 8 C 0.09 1.51 4.66 -2.35 -0.01 1.50 16 9 C -0.10 -1.34 6.26 -25.10 -0.16 -1.50 16 10 C -0.09 -0.90 0.94 -154.49 -0.14 -1.04 16 11 C -0.11 -0.94 6.95 -26.46 -0.18 -1.13 16 12 C -0.17 -0.99 3.18 -89.59 -0.29 -1.28 16 13 C 0.39 1.93 9.53 37.16 0.35 2.28 16 14 O -0.71 -11.30 16.53 -57.73 -0.95 -12.25 16 15 O -0.75 -12.63 17.78 -57.73 -1.03 -13.65 16 16 C -0.09 -0.45 6.87 -26.45 -0.18 -0.63 16 17 C 0.13 1.78 6.37 -3.52 -0.02 1.75 16 18 C -0.13 -2.64 4.71 -26.59 -0.13 -2.76 16 19 C 0.06 1.08 6.62 37.21 0.25 1.33 16 20 O -0.39 -7.36 10.77 -35.23 -0.38 -7.74 16 21 C 0.05 1.00 6.55 37.20 0.24 1.24 16 22 C -0.11 -2.52 4.50 -26.60 -0.12 -2.64 16 23 H 0.11 2.52 4.58 -51.92 -0.24 2.28 16 24 H 0.05 0.74 7.01 -51.93 -0.36 0.38 16 25 H 0.08 0.81 8.06 -51.93 -0.42 0.39 16 26 H 0.09 1.38 8.14 -51.93 -0.42 0.96 16 27 H 0.09 0.62 7.90 -51.93 -0.41 0.21 16 28 H 0.09 0.99 8.12 -51.93 -0.42 0.57 16 29 H 0.15 1.11 7.73 -51.93 -0.40 0.71 16 30 H 0.14 0.14 8.14 -51.93 -0.42 -0.29 16 31 H 0.14 0.25 7.85 -51.93 -0.41 -0.16 16 32 H 0.33 4.78 8.90 45.56 0.41 5.18 16 33 H 0.32 4.92 8.90 45.56 0.41 5.32 16 34 H 0.10 0.43 8.12 -51.93 -0.42 0.01 16 35 H 0.10 0.26 7.97 -51.93 -0.41 -0.15 16 36 H 0.07 1.09 8.09 -51.93 -0.42 0.67 16 37 H 0.06 0.76 7.86 -51.93 -0.41 0.35 16 38 H 0.07 1.31 4.98 -51.93 -0.26 1.05 16 39 H 0.09 1.82 8.03 -51.93 -0.42 1.40 16 40 H 0.09 1.23 8.14 -51.93 -0.42 0.81 16 41 H 0.04 0.67 7.38 -51.93 -0.38 0.29 16 42 H 0.08 1.41 8.14 -51.93 -0.42 0.99 16 43 H 0.07 1.43 5.80 -51.93 -0.30 1.13 16 44 H 0.08 1.82 8.03 -51.92 -0.42 1.40 16 45 H 0.07 1.64 8.03 -51.93 -0.42 1.22 16 LS Contribution 347.98 15.07 5.24 5.24 Total: -1.00 -45.05 347.98 -5.92 -50.98 By element: Atomic # 1 Polarization: 32.10 SS G_CDS: -7.40 Total: 24.71 kcal Atomic # 6 Polarization: 21.86 SS G_CDS: -0.31 Total: 21.54 kcal Atomic # 7 Polarization: -11.15 SS G_CDS: -0.53 Total: -11.67 kcal Atomic # 8 Polarization: -87.87 SS G_CDS: -2.93 Total: -90.80 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -45.05 -5.92 -50.98 kcal The number of atoms in the molecule is 45 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. REAL300009850856.mol2 46 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 -44.737 kcal (2) G-P(sol) polarization free energy of solvation -45.054 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -89.791 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.924 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.978 kcal (6) G-S(sol) free energy of system = (1) + (5) -95.715 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.07 seconds