Wall clock time and date at job start Thu Jan 16 2020 20:02:02 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 * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* 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 C 1.52998 * 1 3 3 H 1.08998 * 110.91551 * 2 1 4 4 C 1.55390 * 111.18805 * 235.93562 * 2 1 3 5 5 N 1.47425 * 104.87515 * 204.98258 * 4 2 1 6 6 C 1.34773 * 125.64856 * 204.17176 * 5 4 2 7 7 O 1.21555 * 119.99740 * 354.83800 * 6 5 4 8 8 C 1.47855 * 119.99990 * 174.83770 * 6 5 4 9 9 C 1.39721 * 120.12779 * 187.74156 * 8 6 5 10 10 C 1.38061 * 120.23136 * 179.73763 * 9 8 6 11 11 C 1.38134 * 120.27119 * 0.52336 * 10 9 8 12 12 C 1.39603 * 119.89002 * 359.75761 * 11 10 9 13 13 C 1.38832 * 120.25938 * 359.97438 * 12 11 10 14 Xx 1.57062 * 106.89638 * 179.97438 * 12 11 10 15 14 O 1.41999 * 126.47589 * 179.97438 * 14 12 11 16 15 O 1.42089 * 107.04933 * 0.02562 * 14 12 11 17 16 C 1.42647 * 108.81784 * 359.97438 * 16 14 12 18 17 C 1.47020 * 108.69998 * 24.13206 * 5 4 2 19 18 C 1.54318 * 107.27388 * 358.94232 * 18 5 4 20 19 H 1.09005 * 110.71834 * 219.26005 * 19 18 5 21 20 N 1.46499 * 110.72142 * 96.16924 * 19 18 5 22 21 C 1.34780 * 120.00222 * 88.83719 * 21 19 18 23 22 O 1.21603 * 119.99647 * 0.02562 * 22 21 19 24 23 C 1.47506 * 120.00069 * 180.27303 * 22 21 19 25 24 N 1.31173 * 122.58210 * 359.44536 * 24 22 21 26 25 S 1.56196 * 108.93431 * 179.84671 * 25 24 22 27 26 N 1.69336 * 97.40273 * 0.35676 * 26 25 24 28 27 C 1.30927 * 106.29881 * 359.79213 * 27 26 25 29 28 O 1.35787 * 123.73867 * 180.02562 * 28 27 26 30 29 H 1.09000 * 109.47015 * 296.10316 * 1 2 3 31 30 H 1.09003 * 109.47192 * 56.09890 * 1 2 3 32 31 H 1.08997 * 109.47637 * 176.10469 * 1 2 3 33 32 H 1.09003 * 110.33884 * 86.13349 * 4 2 1 34 33 H 1.09000 * 110.44331 * 323.88496 * 4 2 1 35 34 H 1.08012 * 119.88266 * 0.02562 * 9 8 6 36 35 H 1.08005 * 119.86521 * 180.28039 * 10 9 8 37 36 H 1.07999 * 120.20078 * 179.97438 * 13 12 11 38 37 H 0.96697 * 113.99766 * 180.02562 * 15 14 12 39 38 H 1.09004 * 109.49725 * 240.01128 * 17 16 14 40 39 H 1.08997 * 109.46485 * 119.97152 * 17 16 14 41 40 H 1.09002 * 109.88290 * 239.51795 * 18 5 4 42 41 H 1.09005 * 110.00902 * 118.43657 * 18 5 4 43 42 H 0.96994 * 120.00217 * 268.84466 * 21 19 18 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 6 1.5300 0.0000 0.0000 3 1 1.9191 1.0182 0.0000 4 6 2.0916 -0.8115 -1.2002 5 7 3.4326 -1.2462 -0.7688 6 6 4.4559 -1.5644 -1.5861 7 8 4.2858 -1.5952 -2.7893 8 6 5.7854 -1.8761 -1.0192 9 6 6.8853 -2.0474 -1.8637 10 6 8.1288 -2.3331 -1.3363 11 6 8.2931 -2.4624 0.0292 12 6 7.1986 -2.2986 0.8802 13 6 5.9453 -2.0057 0.3596 14 8 6.9548 -2.4356 3.5366 15 8 9.1145 -2.7865 2.2533 16 6 9.4975 -2.7682 0.8794 17 6 3.4690 -1.2742 0.7007 18 6 2.0861 -0.8079 1.2022 19 1 2.1892 -0.1706 2.0806 20 7 1.2267 -1.9573 1.4963 21 6 1.2426 -2.5142 2.7235 22 8 1.9700 -2.0623 3.5869 23 6 0.3817 -3.6753 3.0178 24 7 -0.4258 -4.1997 2.1270 25 16 -1.1770 -5.4075 2.7726 26 7 -0.4736 -5.3055 4.3096 27 6 0.3596 -4.2965 4.2662 28 8 1.1185 -3.8991 5.3198 29 1 -0.3633 0.4522 0.9229 30 1 -0.3634 0.5732 -0.8530 31 1 -0.3634 -1.0252 -0.0698 32 1 2.1643 -0.1786 -2.0847 33 1 1.4599 -1.6761 -1.4042 34 1 6.7632 -1.9514 -2.9325 35 1 8.9759 -2.4598 -1.9942 36 1 5.0992 -1.8796 1.0188 37 1 7.4631 -2.5961 4.3434 38 1 9.9018 -3.7416 0.6014 39 1 10.2564 -2.0013 0.7241 40 1 4.2428 -0.5986 1.0653 41 1 3.6675 -2.2876 1.0496 42 1 0.6463 -2.3177 0.8077 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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) S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) 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. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300033761489.mol2 43 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 20:02:02 Heat of formation + Delta-G solvation = 49.368166 kcal Electronic energy + Delta-G solvation = -34268.567292 eV Core-core repulsion = 29383.344344 eV Total energy + Delta-G solvation = -4885.222947 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 376.107 amu Computer time = 38.48 seconds Orbital eigenvalues (eV) -42.36210 -41.42718 -40.50872 -39.63895 -38.64839 -36.34742 -35.60469 -34.78260 -33.80347 -33.17030 -32.60729 -32.24702 -32.09712 -30.44185 -28.33416 -27.41171 -26.82534 -25.02064 -23.82091 -23.18620 -22.57149 -21.24475 -21.04153 -20.88576 -19.63532 -18.78439 -18.39050 -17.97976 -17.51520 -17.03658 -16.78861 -16.72602 -16.43696 -16.07278 -15.82303 -15.75920 -15.63722 -15.43598 -15.10728 -14.96063 -14.82428 -14.53933 -14.35025 -14.07364 -14.03607 -13.89439 -13.59224 -13.47228 -13.35362 -12.98091 -12.62550 -12.42001 -12.32240 -11.98343 -11.76894 -11.60063 -11.52007 -11.38735 -11.17218 -11.05346 -10.94387 -10.61837 -10.33119 -10.27382 -10.08238 -9.97854 -9.91666 -8.60942 -6.99821 -3.12579 -1.04330 -0.70997 -0.47425 0.71933 1.18559 1.27909 1.47656 1.52171 1.99838 2.06741 2.43224 2.57063 2.63599 2.96187 3.10758 3.19107 3.29540 3.40488 3.66007 3.75070 3.80203 3.92988 4.06147 4.07534 4.16601 4.16840 4.28485 4.42840 4.43921 4.47578 4.52396 4.53319 4.60676 4.62934 4.68804 4.73830 4.88263 4.97605 4.99921 5.09799 5.34164 5.34582 5.38719 6.02679 6.14099 6.26667 6.48332 6.65075 7.06668 7.16784 Molecular weight = 376.11amu Principal moments of inertia in cm(-1) A = 0.008501 B = 0.003242 C = 0.002644 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 3292.916967 B = 8634.555490 C =10587.616451 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.141 4.141 2 C -0.089 4.089 3 H 0.129 0.871 4 C 0.107 3.893 5 N -0.602 5.602 6 C 0.585 3.415 7 O -0.536 6.536 8 C -0.092 4.092 9 C -0.014 4.014 10 C -0.057 4.057 11 C -0.033 4.033 12 C 0.250 3.750 13 C -0.138 4.138 14 O -0.690 6.690 15 O -0.508 6.508 16 C 0.068 3.932 17 C 0.071 3.929 18 C 0.129 3.871 19 H 0.105 0.895 20 N -0.692 5.692 21 C 0.604 3.396 22 O -0.548 6.548 23 C -0.085 4.085 24 N -0.469 5.469 25 S 0.517 5.483 26 N -0.644 5.644 27 C 0.354 3.646 28 O -0.731 6.731 29 H 0.058 0.942 30 H 0.091 0.909 31 H 0.054 0.946 32 H 0.107 0.893 33 H 0.077 0.923 34 H 0.203 0.797 35 H 0.236 0.764 36 H 0.189 0.811 37 H 0.344 0.656 38 H 0.103 0.897 39 H 0.107 0.893 40 H 0.105 0.895 41 H 0.064 0.936 42 H 0.415 0.585 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.878 10.180 -28.898 31.899 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 -0.199 4.199 2 C -0.108 4.108 3 H 0.147 0.853 4 C -0.014 4.014 5 N -0.334 5.334 6 C 0.374 3.626 7 O -0.415 6.415 8 C -0.095 4.095 9 C -0.032 4.032 10 C -0.074 4.074 11 C -0.034 4.034 12 C 0.240 3.760 13 C -0.155 4.155 14 O -0.522 6.522 15 O -0.454 6.454 16 C -0.013 4.013 17 C -0.052 4.052 18 C 0.023 3.977 19 H 0.123 0.877 20 N -0.347 5.347 21 C 0.386 3.614 22 O -0.423 6.423 23 C -0.274 4.274 24 N -0.319 5.319 25 S 0.557 5.443 26 N -0.518 5.518 27 C 0.138 3.862 28 O -0.644 6.644 29 H 0.077 0.923 30 H 0.110 0.890 31 H 0.073 0.927 32 H 0.125 0.875 33 H 0.095 0.905 34 H 0.220 0.780 35 H 0.252 0.748 36 H 0.205 0.795 37 H 0.179 0.821 38 H 0.120 0.880 39 H 0.124 0.876 40 H 0.122 0.878 41 H 0.082 0.918 42 H 0.254 0.746 Dipole moment (debyes) X Y Z Total from point charges 7.892 9.494 -29.595 32.067 hybrid contribution 1.097 0.228 3.034 3.234 sum 8.990 9.722 -26.562 29.680 Atomic orbital electron populations 1.21675 0.91972 1.02714 1.03545 1.22796 0.97839 0.99965 0.90228 0.85296 1.22705 0.80971 0.99245 0.98483 1.48358 1.13267 1.65636 1.06142 1.17435 0.82599 0.77196 0.85356 1.90842 1.83190 1.53640 1.13781 1.19885 0.96540 1.06479 0.86598 1.22155 0.88748 0.89015 1.03288 1.21681 1.00480 0.96920 0.88335 1.23400 0.91195 0.96498 0.92274 1.30051 0.95519 1.11050 0.39374 1.23199 0.98586 0.98272 0.95475 1.93451 1.34336 1.96933 1.27431 1.95078 1.36594 1.94604 1.19144 1.21221 0.91687 1.03257 0.85125 1.23090 0.99905 1.01701 0.80551 1.22162 0.87955 0.87298 1.00272 0.87735 1.45607 1.44759 1.32817 1.11566 1.16958 0.80556 0.81020 0.82821 1.90829 1.41219 1.62439 1.47834 1.22534 1.06224 1.05623 0.92995 1.71930 1.11080 1.13876 1.34972 1.80956 1.40319 1.24097 0.98974 1.77085 1.26598 1.29693 1.18413 1.21197 0.87421 0.86146 0.91471 1.93865 1.53899 1.76829 1.39781 0.92325 0.89004 0.92721 0.87469 0.90454 0.77999 0.74792 0.79520 0.82135 0.88004 0.87622 0.87756 0.91791 0.74582 Number of geometries 1 Number of calculations of the screened coulomb radii 6 The total number of SCF iterations 410. 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 -0.14 -1.93 8.86 71.98 0.64 -1.29 16 2 C -0.09 -1.26 3.53 -9.23 -0.03 -1.30 16 3 H 0.13 1.26 8.14 -2.39 -0.02 1.24 16 4 C 0.11 1.55 6.35 87.02 0.55 2.10 16 5 N -0.60 -11.02 3.33 -824.38 -2.74 -13.77 16 6 C 0.59 10.61 7.81 86.79 0.68 11.29 16 7 O -0.54 -11.25 16.67 -3.89 -0.06 -11.32 16 8 C -0.09 -1.36 5.87 -20.09 -0.12 -1.48 16 9 C -0.01 -0.09 9.59 22.59 0.22 0.13 16 10 C -0.06 -0.19 10.02 22.20 0.22 0.03 16 11 C -0.03 -0.47 6.31 -19.60 -0.12 -0.59 16 12 C 0.25 6.24 10.26 22.74 0.23 6.47 16 13 C -0.14 -2.94 8.63 22.69 0.20 -2.75 16 14 O -0.69 -34.26 18.54 -128.57 -2.38 -36.64 16 15 O -0.51 -18.63 15.05 -128.57 -1.94 -20.57 16 16 C 0.07 1.30 7.74 71.19 0.55 1.85 16 17 C 0.07 1.65 4.62 86.73 0.40 2.05 16 18 C 0.13 3.14 3.04 46.18 0.14 3.28 16 19 H 0.10 2.90 7.62 -2.38 -0.02 2.88 16 20 N -0.69 -22.29 4.51 -440.09 -1.98 -24.27 16 21 C 0.60 29.05 7.81 86.69 0.68 29.72 16 22 O -0.55 -31.72 15.41 13.45 0.21 -31.51 16 23 C -0.09 -4.50 6.69 41.98 0.28 -4.22 16 24 N -0.47 -20.17 10.83 -77.91 -0.84 -21.01 16 25 S 0.52 21.55 24.20 -56.49 -1.37 20.18 16 26 N -0.64 -37.58 12.18 -177.22 -2.16 -39.74 16 27 C 0.35 23.00 8.19 85.12 0.70 23.69 16 28 O -0.73 -57.21 17.64 -73.68 -1.30 -58.51 16 29 H 0.06 0.96 8.14 -2.39 -0.02 0.94 16 30 H 0.09 0.79 8.14 -2.39 -0.02 0.77 16 31 H 0.05 0.86 6.44 -2.39 -0.02 0.84 16 32 H 0.11 1.23 8.09 -2.39 -0.02 1.21 16 33 H 0.08 1.17 8.00 -2.39 -0.02 1.15 16 34 H 0.20 0.21 7.66 -2.90 -0.02 0.19 16 35 H 0.24 -1.74 8.06 -2.91 -0.02 -1.77 16 36 H 0.19 4.82 2.79 -6.83 -0.02 4.80 16 37 H 0.34 15.51 9.30 -74.06 -0.69 14.83 16 38 H 0.10 1.46 8.14 -2.39 -0.02 1.44 16 39 H 0.11 1.40 8.14 -2.39 -0.02 1.38 16 40 H 0.10 2.16 6.68 -2.39 -0.02 2.15 16 41 H 0.06 1.88 6.69 -2.38 -0.02 1.87 16 42 H 0.42 11.58 6.50 -92.71 -0.60 10.98 16 Total: -1.00 -112.33 372.20 -10.92 -123.25 By element: Atomic # 1 Polarization: 46.46 SS G_CDS: -1.56 Total: 44.91 kcal Atomic # 6 Polarization: 63.79 SS G_CDS: 5.21 Total: 69.00 kcal Atomic # 7 Polarization: -91.06 SS G_CDS: -7.73 Total: -98.79 kcal Atomic # 8 Polarization: -153.07 SS G_CDS: -5.48 Total: -158.55 kcal Atomic # 16 Polarization: 21.55 SS G_CDS: -1.37 Total: 20.18 kcal Total: -112.33 -10.92 -123.25 kcal The number of atoms in the molecule is 42 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. REAL300033761489.mol2 43 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 172.617 kcal (2) G-P(sol) polarization free energy of solvation -112.330 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 60.287 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.919 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -123.249 kcal (6) G-S(sol) free energy of system = (1) + (5) 49.368 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 38.48 seconds