Wall clock time and date at job start Mon Jan 13 2020 22:15:31 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 O 2 2 C 1.21921 * 1 3 3 O 1.21924 * 120.00062 * 2 1 4 4 C 1.50695 * 119.99860 * 179.97438 * 2 1 3 5 5 C 1.54140 * 110.58673 * 254.29884 * 4 2 1 6 6 C 1.51193 * 103.98335 * 118.54565 * 5 4 2 7 7 C 1.46287 * 125.28331 * 179.97438 * 6 5 4 8 8 O 1.21728 * 120.00107 * 6.43917 * 7 6 5 9 9 N 1.34781 * 120.00309 * 186.43213 * 7 6 5 10 10 C 1.46920 * 120.63132 * 185.56708 * 9 7 6 11 11 C 1.53621 * 108.54676 * 126.36664 * 10 9 7 12 12 C 1.53040 * 109.23906 * 54.85700 * 11 10 9 13 13 C 1.53005 * 109.46069 * 178.49444 * 12 11 10 14 Xx 1.57005 * 109.46870 * 295.06450 * 13 12 11 15 14 O 1.42000 * 120.00173 * 149.99669 * 14 13 12 16 15 O 1.42003 * 119.99825 * 330.00162 * 14 13 12 17 16 C 1.53040 * 109.53559 * 298.50899 * 12 11 10 18 17 C 1.46926 * 120.62832 * 5.84226 * 9 7 6 19 18 N 1.29438 * 109.43954 * 359.74300 * 6 5 4 20 19 N 1.39339 * 113.98631 * 0.44374 * 19 6 5 21 20 C 1.39604 * 125.53962 * 179.81426 * 20 19 6 22 21 C 1.38970 * 120.07584 * 359.69933 * 21 20 19 23 22 C 1.38087 * 119.91859 * 180.27579 * 22 21 20 24 23 C 1.38300 * 120.07871 * 359.50836 * 23 22 21 25 24 C 1.38304 * 120.15841 * 0.46870 * 24 23 22 26 25 C 1.38083 * 120.08201 * 359.78802 * 25 24 23 27 26 H 1.09003 * 110.52252 * 131.34416 * 4 2 1 28 27 H 1.08995 * 110.52939 * 237.17267 * 5 4 2 29 28 H 1.09002 * 110.52681 * 359.78458 * 5 4 2 30 29 H 1.09002 * 109.58467 * 246.20046 * 10 9 7 31 30 H 1.08998 * 109.58795 * 6.61978 * 10 9 7 32 31 H 1.08992 * 109.63563 * 294.86572 * 11 10 9 33 32 H 1.09001 * 109.45756 * 174.73620 * 11 10 9 34 33 H 1.08996 * 109.45287 * 58.52440 * 12 11 10 35 34 H 1.08997 * 109.46928 * 55.06133 * 13 12 11 36 35 H 1.08996 * 109.47135 * 175.06676 * 13 12 11 37 36 H 0.96703 * 113.99873 * 179.97438 * 15 14 13 38 37 H 0.96696 * 114.00219 * 180.02562 * 16 14 13 39 38 H 1.09005 * 109.49951 * 301.41192 * 17 12 11 40 39 H 1.09008 * 109.52679 * 181.33480 * 17 12 11 41 40 H 1.09004 * 109.58747 * 353.37369 * 18 9 7 42 41 H 1.08999 * 109.58424 * 113.65677 * 18 9 7 43 42 H 1.07995 * 120.04193 * 359.97438 * 22 21 20 44 43 H 1.08003 * 119.96543 * 179.72126 * 23 22 21 45 44 H 1.07999 * 119.92272 * 180.21020 * 24 23 22 46 45 H 1.08003 * 119.95522 * 179.76709 * 25 24 23 47 46 H 1.07995 * 120.04131 * 179.97438 * 26 25 24 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 2.5818 -1.5786 1.3898 6 6 1.9221 -2.8654 1.8311 7 6 2.1699 -3.5502 3.0998 8 8 2.8714 -3.0279 3.9465 9 7 1.6214 -4.7594 3.3315 10 6 1.7597 -5.4051 4.6439 11 6 0.3598 -5.7780 5.1549 12 6 -0.3486 -6.6361 4.1042 13 6 -1.7293 -7.0418 4.6240 14 8 -2.5550 -7.9743 6.8954 15 8 -0.4229 -8.8082 5.9965 16 6 -0.5064 -5.8342 2.8103 17 6 0.8789 -5.4594 2.2744 18 7 1.1003 -3.2647 0.9142 19 7 1.0518 -2.4342 -0.2036 20 6 0.2545 -2.6373 -1.3314 21 6 -0.5778 -3.7478 -1.4052 22 6 -1.3608 -3.9485 -2.5247 23 6 -1.3250 -3.0406 -3.5674 24 6 -0.4983 -1.9341 -3.4972 25 6 0.2914 -1.7297 -2.3831 26 1 2.7477 -1.2992 -0.7658 27 1 3.6614 -1.7087 1.3149 28 1 2.3424 -0.7683 2.0784 29 1 2.3677 -6.3046 4.5462 30 1 2.2336 -4.7155 5.3423 31 1 -0.2181 -4.8715 5.3342 32 1 0.4505 -6.3414 6.0837 33 1 0.2425 -7.5304 3.9074 34 1 -2.2886 -6.1492 4.9042 35 1 -2.2683 -7.5782 3.8431 36 1 -2.3662 -8.5781 7.6268 37 1 -0.4093 -9.3435 6.8017 38 1 -1.0763 -4.9270 3.0117 39 1 -1.0320 -6.4371 2.0698 40 1 0.7713 -4.8055 1.4090 41 1 1.4178 -6.3618 1.9857 42 1 -0.6085 -4.4555 -0.5900 43 1 -2.0045 -4.8136 -2.5848 44 1 -1.9410 -3.1983 -4.4404 45 1 -0.4702 -1.2292 -4.3150 46 1 0.9370 -0.8656 -2.3292 There are 67 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 67 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=WATER REAL300009850766.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 22:15:31 Heat of formation + Delta-G solvation = -19.645829 kcal Electronic energy + Delta-G solvation = -33590.089380 eV Core-core repulsion = 28907.288229 eV Total energy + Delta-G solvation = -4682.801152 eV No. of doubly occupied orbitals = 67 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 347.171 amu Computer time = 2.19 seconds Orbital eigenvalues (eV) -42.17161 -41.06461 -39.61290 -39.13499 -38.77423 -35.40607 -35.10688 -34.17485 -32.75696 -32.65425 -32.16977 -32.00819 -31.42583 -30.08561 -29.15414 -25.87661 -25.44215 -24.40722 -23.76101 -23.10324 -22.29424 -21.39222 -20.59824 -19.99044 -18.89896 -18.15045 -17.58049 -17.31988 -16.87034 -16.54317 -16.20213 -15.95329 -15.85254 -15.56762 -15.50576 -15.42222 -15.25564 -15.04126 -14.89383 -14.82089 -14.61550 -14.48680 -14.25278 -14.17403 -13.87349 -13.67664 -13.42657 -13.16506 -12.92907 -12.80344 -12.41800 -12.33603 -12.19053 -11.89266 -11.76482 -11.64707 -10.99893 -10.91269 -10.86532 -10.79556 -10.49347 -10.39845 -9.92914 -9.87047 -9.84410 -9.80479 -8.31811 -6.29170 -1.94962 -0.28626 0.54274 0.79523 1.13161 1.72690 1.89706 2.66556 2.72819 2.94109 3.00100 3.17595 3.26189 3.37992 3.57464 3.60937 3.79497 3.82003 3.91628 4.00631 4.09173 4.10770 4.14964 4.21358 4.22745 4.33168 4.37701 4.48981 4.59452 4.62043 4.63097 4.64355 4.69948 4.76032 4.81847 4.85051 4.95443 5.05772 5.15288 5.17035 5.40803 5.51801 5.58661 5.70014 5.90210 6.03387 6.22035 6.60009 6.63647 6.82939 6.83127 7.79691 8.13637 Molecular weight = 347.17amu Principal moments of inertia in cm(-1) A = 0.011719 B = 0.003426 C = 0.002856 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2388.760857 B = 8171.095440 C = 9800.136548 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.701 6.701 2 C 0.480 3.520 3 O -0.731 6.731 4 C 0.051 3.949 5 C -0.082 4.082 6 C 0.006 3.994 7 C 0.605 3.395 8 O -0.559 6.559 9 N -0.590 5.590 10 C 0.115 3.885 11 C -0.130 4.130 12 C -0.141 4.141 13 C 0.402 3.598 14 O -0.802 6.802 15 O -0.740 6.740 16 C -0.103 4.103 17 C 0.064 3.936 18 N -0.150 5.150 19 N -0.440 5.440 20 C 0.206 3.794 21 C -0.167 4.167 22 C -0.078 4.078 23 C -0.159 4.159 24 C -0.093 4.093 25 C -0.183 4.183 26 H 0.094 0.906 27 H 0.121 0.879 28 H 0.072 0.928 29 H 0.090 0.910 30 H 0.081 0.919 31 H 0.076 0.924 32 H 0.085 0.915 33 H 0.131 0.869 34 H 0.168 0.832 35 H 0.198 0.802 36 H 0.322 0.678 37 H 0.327 0.673 38 H 0.088 0.912 39 H 0.145 0.855 40 H 0.136 0.864 41 H 0.101 0.899 42 H 0.149 0.851 43 H 0.170 0.830 44 H 0.156 0.844 45 H 0.134 0.866 46 H 0.077 0.923 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.522 -20.380 -2.749 21.056 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 -0.617 6.617 2 C 0.316 3.684 3 O -0.649 6.649 4 C -0.057 4.057 5 C -0.123 4.123 6 C -0.186 4.186 7 C 0.391 3.609 8 O -0.435 6.435 9 N -0.322 5.322 10 C -0.007 4.007 11 C -0.168 4.168 12 C -0.159 4.159 13 C 0.364 3.636 14 O -0.634 6.634 15 O -0.572 6.572 16 C -0.140 4.140 17 C -0.058 4.058 18 N 0.037 4.963 19 N -0.240 5.240 20 C 0.110 3.890 21 C -0.188 4.188 22 C -0.096 4.096 23 C -0.178 4.178 24 C -0.112 4.112 25 C -0.205 4.205 26 H 0.111 0.889 27 H 0.139 0.861 28 H 0.091 0.909 29 H 0.108 0.892 30 H 0.099 0.901 31 H 0.095 0.905 32 H 0.104 0.896 33 H 0.149 0.851 34 H 0.186 0.814 35 H 0.216 0.784 36 H 0.155 0.845 37 H 0.161 0.839 38 H 0.106 0.894 39 H 0.163 0.837 40 H 0.152 0.848 41 H 0.119 0.881 42 H 0.167 0.833 43 H 0.187 0.813 44 H 0.173 0.827 45 H 0.152 0.848 46 H 0.095 0.905 Dipole moment (debyes) X Y Z Total from point charges -5.172 -19.436 -3.876 20.482 hybrid contribution 1.461 0.613 1.951 2.513 sum -3.711 -18.823 -1.925 19.282 Atomic orbital electron populations 1.90637 1.18740 1.90774 1.61560 1.18887 0.86495 0.87255 0.75762 1.90648 1.74480 1.35925 1.63833 1.23320 0.93269 0.90463 0.98613 1.21519 1.02402 0.95052 0.93292 1.24471 1.00065 0.98186 0.95856 1.16556 0.79866 0.81234 0.83273 1.90843 1.39511 1.67009 1.46158 1.48019 1.52899 1.16505 1.14790 1.21807 0.97774 0.98201 0.82898 1.22091 0.95812 1.00084 0.98828 1.22544 0.96163 1.01293 0.95900 1.32824 0.98523 0.79125 0.53175 1.93393 1.58787 1.64989 1.46192 1.93370 1.55321 1.67799 1.40697 1.22047 0.98677 1.00583 0.92731 1.23058 0.91392 0.99869 0.91460 1.73914 1.12850 1.15253 0.94259 1.48321 1.41692 1.20445 1.13584 1.17670 0.91881 0.95991 0.83412 1.20962 0.98893 0.97314 1.01623 1.21375 0.97049 0.99667 0.91494 1.21391 1.00631 0.94753 1.01023 1.21116 0.95177 0.98666 0.96247 1.20668 1.04979 0.98899 0.95966 0.88867 0.86109 0.90924 0.89164 0.90085 0.90488 0.89619 0.85147 0.81429 0.78437 0.84522 0.83885 0.89354 0.83741 0.84762 0.88128 0.83314 0.81296 0.82664 0.84810 0.90513 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 -0.70 -48.07 16.20 19.05 0.31 -47.76 16 2 C 0.48 30.40 5.72 71.23 0.41 30.80 16 3 O -0.73 -51.69 18.00 19.04 0.34 -51.35 16 4 C 0.05 2.47 3.29 44.51 0.15 2.61 16 5 C -0.08 -3.46 6.39 30.39 0.19 -3.27 16 6 C 0.01 0.21 7.06 45.16 0.32 0.53 16 7 C 0.60 18.49 7.65 86.33 0.66 19.15 16 8 O -0.56 -20.67 16.36 -4.44 -0.07 -20.74 16 9 N -0.59 -11.99 2.97 -823.23 -2.44 -14.43 16 10 C 0.11 1.98 6.44 86.51 0.56 2.54 16 11 C -0.13 -1.69 5.38 30.82 0.17 -1.52 16 12 C -0.14 -0.81 1.95 -10.77 -0.02 -0.83 16 13 C 0.40 1.59 8.82 71.98 0.64 2.22 16 14 O -0.80 -25.92 17.78 -127.47 -2.27 -28.19 16 15 O -0.74 -20.28 16.37 -127.47 -2.09 -22.37 16 16 C -0.10 -0.41 5.36 30.67 0.16 -0.24 16 17 C 0.06 0.82 6.30 86.36 0.54 1.37 16 18 N -0.15 -4.99 7.56 -43.42 -0.33 -5.32 16 19 N -0.44 -18.27 3.55 -319.37 -1.13 -19.40 16 20 C 0.21 8.01 6.15 38.25 0.24 8.24 16 21 C -0.17 -4.62 9.64 22.41 0.22 -4.41 16 22 C -0.08 -1.67 10.04 22.25 0.22 -1.44 16 23 C -0.16 -3.75 10.04 22.30 0.22 -3.53 16 24 C -0.09 -2.96 10.04 22.25 0.22 -2.73 16 25 C -0.18 -7.56 8.50 22.41 0.19 -7.37 16 26 H 0.09 4.31 8.14 -2.39 -0.02 4.29 16 27 H 0.12 4.35 8.14 -2.39 -0.02 4.33 16 28 H 0.07 3.46 7.73 -2.39 -0.02 3.44 16 29 H 0.09 1.33 8.14 -2.39 -0.02 1.31 16 30 H 0.08 1.78 7.04 -2.39 -0.02 1.76 16 31 H 0.08 1.02 8.14 -2.39 -0.02 1.00 16 32 H 0.09 1.46 7.71 -2.39 -0.02 1.44 16 33 H 0.13 0.91 7.73 -2.39 -0.02 0.89 16 34 H 0.17 -0.13 8.14 -2.39 -0.02 -0.15 16 35 H 0.20 -1.39 8.14 -2.39 -0.02 -1.41 16 36 H 0.32 9.74 8.90 -74.06 -0.66 9.08 16 37 H 0.33 8.69 8.90 -74.06 -0.66 8.03 16 38 H 0.09 0.48 8.14 -2.38 -0.02 0.46 16 39 H 0.14 -0.66 8.14 -2.38 -0.02 -0.68 16 40 H 0.14 2.47 3.70 -99.68 -0.37 2.10 16 41 H 0.10 0.86 8.14 -2.39 -0.02 0.85 16 42 H 0.15 3.16 7.66 -2.91 -0.02 3.14 16 43 H 0.17 1.99 8.06 -2.91 -0.02 1.96 16 44 H 0.16 2.46 8.06 -2.91 -0.02 2.44 16 45 H 0.13 3.67 8.06 -2.91 -0.02 3.65 16 46 H 0.08 3.79 6.38 -2.91 -0.02 3.77 16 Total: -1.00 -111.10 380.77 -4.64 -115.73 By element: Atomic # 1 Polarization: 53.74 SS G_CDS: -2.05 Total: 51.70 kcal Atomic # 6 Polarization: 37.04 SS G_CDS: 5.09 Total: 42.13 kcal Atomic # 7 Polarization: -35.24 SS G_CDS: -3.90 Total: -39.15 kcal Atomic # 8 Polarization: -166.63 SS G_CDS: -3.77 Total: -170.41 kcal Total: -111.10 -4.64 -115.73 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. REAL300009850766.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 96.087 kcal (2) G-P(sol) polarization free energy of solvation -111.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -15.008 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.638 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -115.733 kcal (6) G-S(sol) free energy of system = (1) + (5) -19.646 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.19 seconds