Wall clock time and date at job start Mon Jan 13 2020 21:58:41 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 1.21923 * 1 3 3 O 1.21926 * 119.99543 * 2 1 4 4 C 1.50696 * 120.00135 * 179.97438 * 2 1 3 5 5 C 1.54416 * 129.00934 * 150.00491 * 4 2 1 6 6 C 1.54417 * 78.89445 * 180.64638 * 5 4 2 7 7 C 1.50699 * 129.01606 * 180.64654 * 6 5 4 8 8 O 1.21285 * 119.99886 * 359.97438 * 7 6 5 9 9 N 1.34767 * 119.99937 * 180.02562 * 7 6 5 10 10 C 1.39671 * 119.99934 * 184.54024 * 9 7 6 11 11 C 1.37844 * 119.64898 * 144.79093 * 10 9 7 12 12 C 1.40288 * 119.56829 * 180.02562 * 11 10 9 13 13 C 1.40765 * 120.97182 * 180.02562 * 12 11 10 14 14 C 1.35733 * 119.99649 * 180.02562 * 13 12 11 15 15 C 1.40471 * 120.83934 * 0.02562 * 14 13 12 16 Xx 1.57004 * 119.71539 * 180.02562 * 15 14 13 17 16 O 1.42001 * 119.99849 * 179.97438 * 16 15 14 18 17 O 1.41994 * 119.99950 * 359.97438 * 16 15 14 19 18 C 1.38431 * 120.56481 * 359.97438 * 15 14 13 20 19 C 1.40177 * 119.50227 * 0.02562 * 19 15 14 21 20 C 1.40754 * 120.99054 * 179.72829 * 20 19 15 22 21 C 1.35867 * 119.90139 * 179.75157 * 21 20 19 23 22 C 1.54893 * 84.49159 * 43.15325 * 6 5 4 24 23 C 1.54892 * 129.95471 * 271.17106 * 4 2 1 25 24 H 1.08998 * 114.93796 * 68.15929 * 5 4 2 26 25 H 1.09004 * 114.98506 * 293.13327 * 5 4 2 27 26 H 0.96997 * 120.00303 * 4.54188 * 9 7 6 28 27 H 1.08001 * 120.21984 * 0.02676 * 11 10 9 29 28 H 1.08001 * 120.00769 * 359.97438 * 13 12 11 30 29 H 1.07995 * 119.57730 * 179.97438 * 14 13 12 31 30 H 0.96695 * 114.00053 * 180.02562 * 17 16 15 32 31 H 0.96702 * 113.99777 * 179.97438 * 18 16 15 33 32 H 1.07996 * 120.25239 * 179.97438 * 19 15 14 34 33 H 1.08004 * 120.04920 * 0.02562 * 21 20 19 35 34 H 1.08007 * 119.55704 * 180.25511 * 22 21 20 36 35 H 1.08999 * 114.97672 * 69.39380 * 23 6 5 37 36 H 1.09002 * 114.97644 * 204.56712 * 23 6 5 38 37 H 1.08995 * 116.11934 * 67.76373 * 24 4 2 39 38 H 1.08995 * 113.83509 * 292.59684 * 24 4 2 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 1.0560 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 3.3587 -1.6274 -0.5991 6 6 2.9577 -3.0020 -0.0210 7 6 3.7283 -4.2971 -0.0316 8 8 4.8244 -4.3462 -0.5485 9 7 3.1990 -5.4007 0.5322 10 6 3.9505 -6.5757 0.6069 11 6 3.8152 -7.4032 1.7010 12 6 4.5713 -8.5827 1.7745 13 6 4.4561 -9.4494 2.8777 14 6 5.1975 -10.5852 2.9287 15 6 6.0856 -10.9126 1.8907 16 8 7.8290 -12.5706 0.9304 17 8 6.7945 -13.0909 3.1003 18 6 6.2217 -10.0812 0.7923 19 6 5.4652 -8.9033 0.7201 20 6 5.5831 -8.0325 -0.3795 21 6 4.8354 -6.8992 -0.4292 22 6 1.5693 -2.6866 -0.6310 23 6 2.4491 -2.1781 1.1881 24 1 4.1991 -1.1461 -0.0990 25 1 3.4110 -1.5841 -1.6870 26 1 2.2962 -5.3792 0.8862 27 1 3.1317 -7.1454 2.4964 28 1 3.7784 -9.2103 3.6840 29 1 5.1041 -11.2450 3.7785 30 1 8.3034 -13.4012 1.0720 31 1 7.3540 -13.8788 3.0635 32 1 6.9063 -10.3377 -0.0027 33 1 6.2637 -8.2671 -1.1846 34 1 4.9273 -6.2371 -1.2775 35 1 1.5325 -2.6955 -1.7203 36 1 0.7315 -3.1981 -0.1573 37 1 1.6662 -2.6579 1.7753 38 1 3.2303 -1.7143 1.7902 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850715.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 21:58:41 Heat of formation + Delta-G solvation = 99.086324 kcal Electronic energy + Delta-G solvation = -26024.434155 eV Core-core repulsion = 21843.331633 eV Total energy + Delta-G solvation = -4181.102522 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.118 amu Computer time = 2.91 seconds Orbital eigenvalues (eV) -41.83667 -41.26842 -39.65537 -37.15328 -36.52463 -34.88403 -33.34022 -32.35002 -32.17523 -31.61483 -30.74870 -29.40461 -26.01460 -25.40023 -25.20734 -24.29263 -23.32941 -22.88521 -21.71572 -19.61178 -18.54538 -17.58281 -17.29183 -17.00479 -16.37544 -15.99450 -15.44503 -15.24713 -14.87589 -14.72898 -14.50898 -14.37743 -14.05884 -13.98748 -13.91109 -13.79696 -13.31086 -13.17037 -13.01315 -12.91042 -12.69414 -12.45422 -11.79704 -11.11698 -10.91424 -10.87182 -10.79216 -10.57410 -10.30700 -10.24630 -10.13249 -9.78344 -9.67333 -9.18435 -9.12089 -8.51530 -7.81166 -7.68847 -7.34280 -5.47829 -2.20805 -0.49943 -0.04207 1.07874 1.85134 2.28263 2.54204 3.19503 3.57634 3.70007 3.87913 3.96239 4.22113 4.23824 4.38523 4.59426 4.60457 4.61826 4.70994 4.82646 4.92944 4.93910 4.94872 5.10106 5.12939 5.29449 5.39033 5.51328 5.66376 5.68519 5.81293 5.86758 5.91159 5.98553 6.04663 6.25469 6.27826 6.32678 6.39774 6.49268 6.92709 6.95293 7.30722 7.48727 7.77049 10.35709 10.80648 Molecular weight = 313.12amu Principal moments of inertia in cm(-1) A = 0.039173 B = 0.002389 C = 0.002302 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 714.611552 B =11717.050675 C =12160.610112 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.683 6.683 2 C 0.545 3.455 3 O -0.681 6.681 4 C -0.148 4.148 5 C -0.075 4.075 6 C -0.191 4.191 7 C 0.585 3.415 8 O -0.510 6.510 9 N -0.673 5.673 10 C 0.190 3.810 11 C -0.144 4.144 12 C -0.030 4.030 13 C -0.056 4.056 14 C -0.112 4.112 15 C 0.318 3.682 16 O -0.682 6.682 17 O -0.680 6.680 18 C -0.079 4.079 19 C -0.039 4.039 20 C -0.075 4.075 21 C -0.099 4.099 22 C -0.089 4.089 23 C -0.084 4.084 24 H 0.074 0.926 25 H 0.072 0.928 26 H 0.419 0.581 27 H 0.146 0.854 28 H 0.171 0.829 29 H 0.172 0.828 30 H 0.332 0.668 31 H 0.331 0.669 32 H 0.177 0.823 33 H 0.146 0.854 34 H 0.156 0.844 35 H 0.073 0.927 36 H 0.076 0.924 37 H 0.076 0.924 38 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 6.136 -22.239 3.861 23.391 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 -0.598 6.598 2 C 0.378 3.622 3 O -0.596 6.596 4 C -0.151 4.151 5 C -0.113 4.113 6 C -0.194 4.194 7 C 0.375 3.625 8 O -0.384 6.384 9 N -0.317 5.317 10 C 0.094 3.906 11 C -0.165 4.165 12 C -0.031 4.031 13 C -0.074 4.074 14 C -0.130 4.130 15 C 0.308 3.692 16 O -0.511 6.511 17 O -0.509 6.509 18 C -0.097 4.097 19 C -0.039 4.039 20 C -0.093 4.093 21 C -0.118 4.118 22 C -0.127 4.127 23 C -0.122 4.122 24 H 0.093 0.907 25 H 0.090 0.910 26 H 0.257 0.743 27 H 0.164 0.836 28 H 0.188 0.812 29 H 0.189 0.811 30 H 0.166 0.834 31 H 0.166 0.834 32 H 0.194 0.806 33 H 0.164 0.836 34 H 0.173 0.827 35 H 0.091 0.909 36 H 0.094 0.906 37 H 0.094 0.906 38 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 5.894 -20.530 3.382 21.625 hybrid contribution 1.161 -2.531 0.327 2.804 sum 7.055 -23.061 3.709 24.400 Atomic orbital electron populations 1.90655 1.17243 1.89820 1.62132 1.16733 0.85420 0.83518 0.76496 1.90668 1.74205 1.32803 1.61957 1.26601 0.95760 0.97878 0.94835 1.23617 0.98221 0.89375 1.00102 1.24255 0.99591 0.92402 1.03199 1.19241 0.84948 0.82706 0.75652 1.90678 1.20374 1.84739 1.42617 1.43633 1.18396 1.08961 1.60728 1.17933 0.93127 0.86418 0.93134 1.20892 1.03101 0.94938 0.97597 1.18035 0.95976 0.95232 0.93831 1.20994 0.98022 0.89871 0.98497 1.21070 0.94103 0.97713 1.00105 1.28295 0.85598 0.59083 0.96226 1.93492 1.66904 1.41823 1.48873 1.93499 1.65335 1.42983 1.49062 1.21732 1.00015 0.89693 0.98229 1.17631 0.97113 0.92324 0.96871 1.20941 0.99086 0.92700 0.96616 1.21281 0.95277 0.96458 0.98824 1.24393 0.91501 0.96892 0.99897 1.23920 0.99135 0.94781 0.94322 0.90697 0.90955 0.74330 0.83606 0.81228 0.81102 0.83374 0.83417 0.80626 0.83587 0.82682 0.90890 0.90579 0.90597 0.90774 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -23.21 18.00 -20.23 -0.36 -23.58 16 2 C 0.55 17.02 8.17 36.00 0.29 17.31 16 3 O -0.68 -23.46 18.00 -20.23 -0.36 -23.83 16 4 C -0.15 -3.41 3.58 -170.98 -0.61 -4.02 16 5 C -0.08 -1.48 7.78 -26.71 -0.21 -1.69 16 6 C -0.19 -3.02 3.36 -172.24 -0.58 -3.60 16 7 C 0.59 7.87 7.77 -10.99 -0.09 7.78 16 8 O -0.51 -8.06 14.48 5.55 0.08 -7.98 16 9 N -0.67 -6.26 5.31 -9.89 -0.05 -6.31 16 10 C 0.19 1.59 6.28 -83.76 -0.53 1.07 16 11 C -0.14 -0.86 9.69 -38.96 -0.38 -1.24 16 12 C -0.03 -0.18 5.74 -106.77 -0.61 -0.79 16 13 C -0.06 -0.24 9.73 -39.52 -0.38 -0.62 16 14 C -0.11 -0.72 9.65 -39.64 -0.38 -1.10 16 15 C 0.32 3.00 9.78 -38.67 -0.38 2.62 16 16 O -0.68 -10.79 17.19 -57.73 -0.99 -11.78 16 17 O -0.68 -10.61 17.20 -57.73 -0.99 -11.60 16 18 C -0.08 -0.60 9.49 -38.78 -0.37 -0.97 16 19 C -0.04 -0.27 5.74 -106.81 -0.61 -0.88 16 20 C -0.07 -0.52 9.74 -39.48 -0.38 -0.90 16 21 C -0.10 -0.87 8.58 -39.76 -0.34 -1.21 16 22 C -0.09 -1.57 7.95 -24.71 -0.20 -1.77 16 23 C -0.08 -1.47 7.84 -25.97 -0.20 -1.68 16 24 H 0.07 1.47 7.94 -51.93 -0.41 1.05 16 25 H 0.07 1.38 7.91 -51.93 -0.41 0.97 16 26 H 0.42 2.85 8.82 -40.82 -0.36 2.49 16 27 H 0.15 0.50 8.06 -52.49 -0.42 0.07 16 28 H 0.17 0.16 8.06 -52.49 -0.42 -0.27 16 29 H 0.17 1.03 7.73 -52.49 -0.41 0.63 16 30 H 0.33 4.33 8.90 45.56 0.41 4.74 16 31 H 0.33 4.27 8.90 45.56 0.41 4.68 16 32 H 0.18 1.28 7.73 -52.49 -0.41 0.88 16 33 H 0.15 0.70 8.06 -52.48 -0.42 0.28 16 34 H 0.16 1.60 6.18 -52.48 -0.32 1.27 16 35 H 0.07 1.25 7.91 -51.93 -0.41 0.84 16 36 H 0.08 1.19 7.97 -51.93 -0.41 0.78 16 37 H 0.08 1.16 7.97 -51.93 -0.41 0.74 16 38 H 0.07 1.28 7.93 -51.93 -0.41 0.87 16 LS Contribution 341.12 15.07 5.14 5.14 Total: -1.00 -43.68 341.12 -7.93 -51.61 By element: Atomic # 1 Polarization: 24.45 SS G_CDS: -4.43 Total: 20.02 kcal Atomic # 6 Polarization: 14.27 SS G_CDS: -5.96 Total: 8.31 kcal Atomic # 7 Polarization: -6.26 SS G_CDS: -0.05 Total: -6.31 kcal Atomic # 8 Polarization: -76.14 SS G_CDS: -2.63 Total: -78.77 kcal Total LS contribution 5.14 Total: 5.14 kcal Total: -43.68 -7.93 -51.61 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. REAL300009850715.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 150.694 kcal (2) G-P(sol) polarization free energy of solvation -43.678 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 107.016 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.930 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.608 kcal (6) G-S(sol) free energy of system = (1) + (5) 99.086 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.91 seconds