Wall clock time and date at job start Mon Jan 13 2020 22:06:56 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 1.21925 * 1 3 3 O 1.21920 * 119.99656 * 2 1 4 4 C 1.50703 * 120.00189 * 180.02562 * 2 1 3 5 5 O 1.42900 * 109.46974 * 359.97438 * 4 2 1 6 6 C 1.35908 * 116.99852 * 180.02562 * 5 4 2 7 7 C 1.38816 * 119.98350 * 0.02562 * 6 5 4 8 8 C 1.38288 * 120.23599 * 180.02562 * 7 6 5 9 9 C 1.37967 * 120.20850 * 359.95658 * 8 7 6 10 10 C 1.39598 * 119.96469 * 0.02562 * 9 8 7 11 11 C 1.47856 * 120.11777 * 179.97438 * 10 9 8 12 12 O 1.21558 * 120.00419 * 172.04903 * 11 10 9 13 13 N 1.34780 * 120.00175 * 352.04755 * 11 10 9 14 14 C 1.47026 * 125.64368 * 4.94673 * 13 11 10 15 15 C 1.54318 * 107.27365 * 180.96748 * 14 13 11 16 16 C 1.55162 * 102.86105 * 22.52924 * 15 14 13 17 17 C 1.53005 * 111.03435 * 206.21248 * 16 15 14 18 Xx 1.56994 * 109.47008 * 178.66976 * 17 16 15 19 18 O 1.42007 * 120.00091 * 0.02562 * 18 17 16 20 19 O 1.42001 * 120.00052 * 179.97438 * 18 17 16 21 20 C 1.47424 * 125.65042 * 185.26114 * 13 11 10 22 21 C 1.38490 * 119.98658 * 179.97438 * 6 5 4 23 22 H 1.09004 * 109.46821 * 240.00057 * 4 2 1 24 23 H 1.08998 * 109.47107 * 119.99878 * 4 2 1 25 24 H 1.07993 * 119.88070 * 0.02562 * 7 6 5 26 25 H 1.07998 * 119.89564 * 179.97438 * 8 7 6 27 26 H 1.08000 * 120.01747 * 180.29566 * 9 8 7 28 27 H 1.09001 * 109.88480 * 300.51581 * 14 13 11 29 28 H 1.08997 * 109.87992 * 61.68273 * 14 13 11 30 29 H 1.08997 * 110.92706 * 264.11685 * 15 14 13 31 30 H 1.09004 * 110.58956 * 140.78686 * 15 14 13 32 31 H 1.09000 * 111.00181 * 82.38242 * 16 15 14 33 32 H 1.09003 * 109.46954 * 298.66803 * 17 16 15 34 33 H 1.09002 * 109.47155 * 58.66917 * 17 16 15 35 34 H 0.96700 * 113.99891 * 180.02562 * 19 18 17 36 35 H 0.96699 * 114.00055 * 179.97438 * 20 18 17 37 36 H 1.09006 * 110.36154 * 274.66845 * 21 13 11 38 37 H 1.08996 * 110.36942 * 36.99047 * 21 13 11 39 38 H 1.08005 * 120.10530 * 359.97438 * 22 6 5 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 1.2193 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9728 -1.3051 -0.0006 5 8 1.0442 -2.3913 -0.0005 6 6 1.5637 -3.6471 -0.0004 7 6 2.9400 -3.8286 0.0001 8 6 3.4742 -5.1041 -0.0004 9 6 2.6426 -6.2050 -0.0004 10 6 1.2574 -6.0324 -0.0006 11 6 0.3630 -7.2098 -0.0012 12 8 -0.8349 -7.0634 0.1443 13 7 0.8760 -8.4457 -0.1631 14 6 2.3063 -8.7755 -0.2460 15 6 2.4135 -10.3008 -0.4548 16 6 1.0287 -10.6657 -1.0520 17 6 0.6653 -12.1204 -0.7473 18 8 -1.4789 -11.4329 -2.0280 19 8 -1.3123 -13.7362 -1.1816 20 6 0.0956 -9.6896 -0.2930 21 6 0.7199 -4.7453 0.0002 22 1 2.5995 -1.3632 0.8894 23 1 2.5994 -1.3624 -0.8906 24 1 3.5958 -2.9706 0.0008 25 1 4.5457 -5.2389 -0.0004 26 1 3.0632 -7.1997 0.0040 27 1 2.7595 -8.2515 -1.0876 28 1 2.8059 -8.4943 0.6810 29 1 2.5715 -10.8134 0.4939 30 1 3.2114 -10.5361 -1.1592 31 1 1.0036 -10.4755 -2.1250 32 1 1.4042 -12.7819 -1.1997 33 1 0.6530 -12.2735 0.3318 34 1 -2.3417 -11.7232 -2.3543 35 1 -2.1888 -13.8372 -1.5775 36 1 -0.1499 -10.0879 0.6916 37 1 -0.8130 -9.5093 -0.8675 38 1 -0.3511 -4.6055 0.0011 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850740.mol2 39 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 22:06:56 Heat of formation + Delta-G solvation = -55.916562 kcal Electronic energy + Delta-G solvation = -25086.885265 eV Core-core repulsion = 20937.746064 eV Total energy + Delta-G solvation = -4149.139201 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.133 amu Computer time = 1.84 seconds Orbital eigenvalues (eV) -40.99856 -39.57720 -38.22486 -37.31480 -36.29512 -33.86368 -32.35795 -31.95337 -31.38143 -31.16131 -30.72835 -29.88681 -27.07264 -27.02699 -24.58072 -22.97098 -21.98568 -21.34558 -20.22168 -18.24570 -18.05815 -17.17233 -16.82335 -16.01203 -15.73433 -15.36707 -15.33577 -15.16293 -14.70179 -14.53701 -14.19330 -13.97770 -13.84551 -13.80971 -13.60457 -13.31258 -13.16143 -13.12852 -12.92276 -12.79594 -12.20815 -12.11167 -11.96272 -11.76325 -11.14587 -10.76316 -10.37659 -10.13787 -10.09026 -10.01067 -9.19530 -8.97898 -8.93288 -7.95413 -7.81982 -7.68220 -7.30416 -5.35014 -1.82290 0.84659 1.51422 2.34875 2.75789 3.07521 3.21959 3.39327 3.58776 3.77747 3.87518 3.92142 4.09397 4.22918 4.42270 4.55849 4.66004 4.79182 4.85923 4.99462 5.05684 5.21652 5.22350 5.25429 5.39050 5.53222 5.58202 5.78911 5.90813 5.97900 6.24315 6.34149 6.40403 6.44391 6.57436 6.76514 7.04783 7.47274 7.65550 7.91199 7.95916 10.32010 10.74311 Molecular weight = 295.13amu Principal moments of inertia in cm(-1) A = 0.032162 B = 0.002974 C = 0.002767 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 870.380197 B = 9412.004723 C =10118.137199 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.668 6.668 2 C 0.501 3.499 3 O -0.687 6.687 4 C -0.008 4.008 5 O -0.277 6.277 6 C 0.136 3.864 7 C -0.192 4.192 8 C -0.086 4.086 9 C -0.180 4.180 10 C -0.100 4.100 11 C 0.581 3.419 12 O -0.519 6.519 13 N -0.622 5.622 14 C 0.094 3.906 15 C -0.109 4.109 16 C -0.163 4.163 17 C 0.383 3.617 18 O -0.695 6.695 19 O -0.734 6.734 20 C 0.118 3.882 21 C -0.098 4.098 22 H 0.061 0.939 23 H 0.061 0.939 24 H 0.133 0.867 25 H 0.127 0.873 26 H 0.152 0.848 27 H 0.093 0.907 28 H 0.094 0.906 29 H 0.094 0.906 30 H 0.108 0.892 31 H 0.133 0.867 32 H 0.143 0.857 33 H 0.140 0.860 34 H 0.332 0.668 35 H 0.329 0.671 36 H 0.075 0.925 37 H 0.108 0.892 38 H 0.143 0.857 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 12.506 -30.670 0.002 33.122 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 -0.582 6.582 2 C 0.334 3.666 3 O -0.604 6.604 4 C -0.086 4.086 5 O -0.188 6.188 6 C 0.088 3.912 7 C -0.211 4.211 8 C -0.104 4.104 9 C -0.198 4.198 10 C -0.103 4.103 11 C 0.372 3.628 12 O -0.394 6.394 13 N -0.358 5.358 14 C -0.029 4.029 15 C -0.147 4.147 16 C -0.182 4.182 17 C 0.339 3.661 18 O -0.526 6.526 19 O -0.565 6.565 20 C -0.004 4.004 21 C -0.118 4.118 22 H 0.079 0.921 23 H 0.079 0.921 24 H 0.151 0.849 25 H 0.145 0.855 26 H 0.169 0.831 27 H 0.111 0.889 28 H 0.112 0.888 29 H 0.112 0.888 30 H 0.127 0.873 31 H 0.151 0.849 32 H 0.161 0.839 33 H 0.158 0.842 34 H 0.167 0.833 35 H 0.163 0.837 36 H 0.093 0.907 37 H 0.126 0.874 38 H 0.161 0.839 Dipole moment (debyes) X Y Z Total from point charges 12.745 -29.724 0.675 32.348 hybrid contribution -0.926 -0.657 -0.703 1.335 sum 11.819 -30.381 -0.027 32.599 Atomic orbital electron populations 1.90684 1.17393 1.89833 1.60241 1.17894 0.86713 0.84799 0.77213 1.90713 1.74176 1.31795 1.63717 1.24589 0.94461 0.89400 1.00132 1.86420 1.35786 1.10590 1.86028 1.19320 0.91611 0.86913 0.93321 1.21638 0.94479 0.98954 1.06010 1.20842 0.99550 0.91621 0.98431 1.22230 0.92371 1.00747 1.04482 1.19350 0.93292 0.92082 1.05559 1.18022 0.87562 0.81255 0.75963 1.90836 1.15465 1.84925 1.48215 1.48246 1.06745 1.06404 1.74383 1.22654 0.83745 0.93105 1.03392 1.23003 0.92583 0.96469 1.02653 1.23625 0.96031 0.92488 1.06049 1.31607 0.44706 0.95230 0.94582 1.93395 1.37087 1.39439 1.82638 1.93397 1.36180 1.45522 1.81356 1.22310 0.95794 0.82373 0.99960 1.20502 1.00976 0.88756 1.01524 0.92082 0.92076 0.84902 0.85523 0.83149 0.88889 0.88788 0.88779 0.87339 0.84877 0.83870 0.84216 0.83349 0.83708 0.90664 0.87369 0.83887 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 O -0.67 -24.63 17.40 -26.63 -0.46 -25.09 16 2 C 0.50 16.74 8.13 36.01 0.29 17.03 16 3 O -0.69 -24.56 18.00 -20.23 -0.36 -24.93 16 4 C -0.01 -0.21 5.30 36.01 0.19 -0.02 16 5 O -0.28 -6.92 9.67 -39.30 -0.38 -7.30 16 6 C 0.14 2.67 6.68 -39.27 -0.26 2.41 16 7 C -0.19 -3.02 9.03 -39.35 -0.36 -3.38 16 8 C -0.09 -1.00 10.03 -39.66 -0.40 -1.40 16 9 C -0.18 -1.92 8.59 -39.17 -0.34 -2.26 16 10 C -0.10 -1.44 5.87 -104.99 -0.62 -2.05 16 11 C 0.58 8.23 7.81 -12.32 -0.10 8.13 16 12 O -0.52 -9.62 16.67 5.31 0.09 -9.53 16 13 N -0.62 -5.52 3.33 -175.13 -0.58 -6.11 16 14 C 0.09 0.32 4.87 -3.06 -0.01 0.31 16 15 C -0.11 0.10 6.42 -24.90 -0.16 -0.06 16 16 C -0.16 -0.40 2.70 -88.47 -0.24 -0.64 16 17 C 0.38 0.53 9.10 37.16 0.34 0.87 16 18 O -0.70 -9.42 15.19 -57.73 -0.88 -10.29 16 19 O -0.73 -10.46 17.78 -57.73 -1.03 -11.49 16 20 C 0.12 0.89 5.85 -2.53 -0.01 0.88 16 21 C -0.10 -1.78 9.53 -39.02 -0.37 -2.16 16 22 H 0.06 1.39 7.65 -51.93 -0.40 1.00 16 23 H 0.06 1.39 7.66 -51.93 -0.40 1.00 16 24 H 0.13 2.02 6.28 -52.49 -0.33 1.69 16 25 H 0.13 1.02 8.06 -52.49 -0.42 0.60 16 26 H 0.15 0.92 2.77 -57.03 -0.16 0.76 16 27 H 0.09 0.30 6.70 -51.93 -0.35 -0.05 16 28 H 0.09 0.23 6.77 -51.93 -0.35 -0.12 16 29 H 0.09 -0.31 8.04 -51.93 -0.42 -0.73 16 30 H 0.11 -0.35 8.14 -51.93 -0.42 -0.77 16 31 H 0.13 0.50 8.13 -51.93 -0.42 0.08 16 32 H 0.14 -0.42 8.14 -51.93 -0.42 -0.85 16 33 H 0.14 -0.27 8.10 -51.93 -0.42 -0.69 16 34 H 0.33 4.20 8.90 45.56 0.41 4.60 16 35 H 0.33 4.22 8.90 45.56 0.41 4.62 16 36 H 0.08 0.49 8.00 -51.93 -0.42 0.07 16 37 H 0.11 1.30 6.86 -51.93 -0.36 0.94 16 38 H 0.14 2.81 7.67 -52.48 -0.40 2.40 16 LS Contribution 324.71 15.07 4.89 4.89 Total: -1.00 -52.01 324.71 -5.63 -57.63 By element: Atomic # 1 Polarization: 19.43 SS G_CDS: -4.87 Total: 14.55 kcal Atomic # 6 Polarization: 19.71 SS G_CDS: -2.04 Total: 17.66 kcal Atomic # 7 Polarization: -5.52 SS G_CDS: -0.58 Total: -6.11 kcal Atomic # 8 Polarization: -85.61 SS G_CDS: -3.02 Total: -88.64 kcal Total LS contribution 4.89 Total: 4.89 kcal Total: -52.01 -5.63 -57.63 kcal The number of atoms in the molecule is 38 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. REAL300009850740.mol2 39 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 1.717 kcal (2) G-P(sol) polarization free energy of solvation -52.006 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -50.288 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.628 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.634 kcal (6) G-S(sol) free energy of system = (1) + (5) -55.917 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.84 seconds