Wall clock time and date at job start Mon Jan 13 2020 22:52:33 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 1.22305 * 1 3 3 O 1.22307 * 119.99838 * 2 1 4 4 C 1.47420 * 120.00125 * 180.02562 * 2 1 3 5 5 N 1.32086 * 126.28862 * 359.97125 * 4 2 1 6 6 N 1.28459 * 110.46898 * 179.97438 * 5 4 2 7 7 C 1.36785 * 109.89978 * 0.02562 * 6 5 4 8 8 C 1.47217 * 126.62518 * 179.97438 * 7 6 5 9 9 O 1.21625 * 119.99734 * 185.61201 * 8 7 6 10 10 N 1.34776 * 120.00214 * 5.60915 * 8 7 6 11 11 C 1.47539 * 125.65422 * 175.28867 * 10 8 7 12 12 C 1.55139 * 104.98980 * 203.94577 * 11 10 8 13 13 C 1.53939 * 101.43002 * 324.26099 * 12 11 10 14 14 C 1.52514 * 115.78441 * 264.92274 * 13 12 11 15 15 C 1.54014 * 86.67865 * 217.22305 * 14 13 12 16 16 C 1.53000 * 113.57478 * 139.08331 * 15 14 13 17 Xx 1.56992 * 109.47216 * 176.40764 * 16 15 14 18 17 O 1.41998 * 120.00140 * 179.97438 * 17 16 15 19 18 O 1.42003 * 120.00397 * 359.97438 * 17 16 15 20 19 C 1.52655 * 115.86282 * 163.34420 * 13 12 11 21 20 C 1.47336 * 125.65977 * 355.31607 * 10 8 7 22 21 C 1.36965 * 106.74174 * 0.25514 * 7 6 5 23 22 H 0.97003 * 125.04618 * 179.97438 * 6 5 4 24 23 H 1.08992 * 110.33983 * 322.82655 * 11 10 8 25 24 H 1.09000 * 110.33301 * 85.07233 * 11 10 8 26 25 H 1.09001 * 111.03691 * 206.21489 * 12 11 10 27 26 H 1.09003 * 111.03094 * 82.29496 * 12 11 10 28 27 H 1.08998 * 113.67628 * 102.77510 * 14 13 12 29 28 H 1.09004 * 113.76316 * 331.68459 * 14 13 12 30 29 H 1.09004 * 113.57445 * 269.77850 * 15 14 13 31 30 H 1.09002 * 109.46603 * 296.40399 * 16 15 14 32 31 H 1.08997 * 109.47223 * 56.39749 * 16 15 14 33 32 H 0.96700 * 114.00577 * 179.97438 * 18 17 16 34 33 H 0.96700 * 114.00618 * 180.02562 * 19 17 16 35 34 H 1.09003 * 113.67813 * 28.28431 * 20 13 12 36 35 H 1.09000 * 113.72695 * 257.13506 * 20 13 12 37 36 H 1.09003 * 109.97607 * 58.66593 * 21 10 8 38 37 H 1.09000 * 110.01078 * 297.40101 * 21 10 8 39 38 H 1.08000 * 127.26660 * 179.73393 * 22 7 6 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 1.2231 0.0000 0.0000 3 8 1.8346 1.0592 0.0000 4 6 1.9602 -1.2767 -0.0006 5 7 1.4291 -2.4860 -0.0006 6 7 2.3503 -3.3813 -0.0017 7 6 3.5806 -2.7833 -0.0019 8 6 4.8869 -3.4621 -0.0026 9 8 5.9099 -2.8122 0.1003 10 7 4.9494 -4.8035 -0.1171 11 6 6.1860 -5.6003 -0.2301 12 6 5.7542 -6.9134 -0.9345 13 6 4.3508 -7.1311 -0.3404 14 6 4.2794 -8.0539 0.8718 15 6 2.9466 -8.5641 0.2927 16 6 2.7657 -10.0783 0.4156 17 8 0.9418 -11.8421 -0.1066 18 8 0.4628 -9.4830 -0.6106 19 6 3.4557 -8.1146 -1.0898 20 6 3.7942 -5.7174 -0.1507 21 6 3.3621 -1.4313 0.0050 22 1 2.1963 -4.3390 -0.0016 23 1 6.9235 -5.0715 -0.8337 24 1 6.5892 -5.8161 0.7593 25 1 6.4213 -7.7350 -0.6736 26 1 5.7050 -6.7797 -2.0152 27 1 4.1714 -7.5250 1.8188 28 1 5.0645 -8.8097 0.8953 29 1 2.0778 -8.0049 0.6402 30 1 3.5312 -10.5846 -0.1725 31 1 2.8579 -10.3716 1.4614 32 1 0.0517 -11.9917 -0.4536 33 1 -0.3880 -9.8263 -0.9161 34 1 4.0069 -8.8874 -1.6257 35 1 2.6927 -7.6343 -1.7023 36 1 3.1399 -5.4600 -0.9836 37 1 3.2433 -5.6569 0.7879 38 1 4.1062 -0.6486 0.0108 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 REAL300009850874.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 22:52:33 Heat of formation + Delta-G solvation = 33.353567 kcal Electronic energy + Delta-G solvation = -25741.883709 eV Core-core repulsion = 21628.908302 eV Total energy + Delta-G solvation = -4112.975407 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 295.140 amu Computer time = 0.81 seconds Orbital eigenvalues (eV) -42.08596 -41.37373 -39.11502 -36.69916 -36.51897 -32.31060 -32.22758 -31.88193 -31.31077 -30.97107 -30.49800 -29.50024 -27.22110 -26.91558 -24.62483 -22.82350 -22.05194 -21.15612 -20.21698 -19.56813 -18.51640 -17.27580 -16.84887 -16.42772 -16.01976 -15.38665 -15.24669 -15.07023 -14.81690 -14.48949 -14.21875 -13.98288 -13.87242 -13.82764 -13.37337 -13.29354 -12.98992 -12.88463 -12.78513 -12.62791 -12.56712 -12.50691 -11.94456 -11.67887 -11.21489 -11.11441 -10.49398 -10.06580 -9.95661 -9.86372 -9.13702 -8.93485 -8.60732 -8.48226 -7.68919 -7.54483 -7.47494 -5.30604 -1.72562 1.58752 2.49188 3.00758 3.04753 3.18094 3.24748 3.29515 3.38221 3.51964 3.62599 3.66365 3.94624 4.08397 4.37198 4.45014 4.57879 4.63097 4.70940 4.75891 4.85294 5.01308 5.09201 5.10725 5.27569 5.32742 5.40055 5.44513 5.49782 5.72005 5.95335 6.06303 6.28945 6.59617 7.07041 7.21666 7.45169 7.51442 7.69983 7.94577 8.61374 10.39763 10.89618 Molecular weight = 295.14amu Principal moments of inertia in cm(-1) A = 0.015918 B = 0.004157 C = 0.003379 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1758.590945 B = 6734.369397 C = 8285.346615 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.671 6.671 2 C 0.560 3.440 3 O -0.677 6.677 4 C -0.013 4.013 5 N -0.230 5.230 6 N -0.401 5.401 7 C -0.081 4.081 8 C 0.618 3.382 9 O -0.519 6.519 10 N -0.625 5.625 11 C 0.109 3.891 12 C -0.117 4.117 13 C -0.091 4.091 14 C -0.090 4.090 15 C -0.173 4.173 16 C 0.384 3.616 17 O -0.740 6.740 18 O -0.701 6.701 19 C -0.113 4.113 20 C 0.107 3.893 21 C -0.103 4.103 22 H 0.430 0.570 23 H 0.084 0.916 24 H 0.071 0.929 25 H 0.091 0.909 26 H 0.088 0.912 27 H 0.101 0.899 28 H 0.105 0.895 29 H 0.146 0.854 30 H 0.137 0.863 31 H 0.137 0.863 32 H 0.327 0.673 33 H 0.330 0.670 34 H 0.101 0.899 35 H 0.094 0.906 36 H 0.082 0.918 37 H 0.077 0.923 38 H 0.164 0.836 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 15.270 -27.233 0.878 31.234 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 -0.583 6.583 2 C 0.392 3.608 3 O -0.590 6.590 4 C -0.173 4.173 5 N -0.067 5.067 6 N -0.124 5.124 7 C -0.206 4.206 8 C 0.408 3.592 9 O -0.393 6.393 10 N -0.361 5.361 11 C -0.013 4.013 12 C -0.155 4.155 13 C -0.091 4.091 14 C -0.127 4.127 15 C -0.191 4.191 16 C 0.341 3.659 17 O -0.571 6.571 18 O -0.532 6.532 19 C -0.150 4.150 20 C -0.017 4.017 21 C -0.133 4.133 22 H 0.278 0.722 23 H 0.103 0.897 24 H 0.090 0.910 25 H 0.110 0.890 26 H 0.106 0.894 27 H 0.120 0.880 28 H 0.123 0.877 29 H 0.163 0.837 30 H 0.155 0.845 31 H 0.155 0.845 32 H 0.161 0.839 33 H 0.164 0.836 34 H 0.119 0.881 35 H 0.113 0.887 36 H 0.100 0.900 37 H 0.095 0.905 38 H 0.182 0.818 Dipole moment (debyes) X Y Z Total from point charges 16.018 -26.471 1.469 30.975 hybrid contribution -0.880 -1.085 -0.556 1.504 sum 15.138 -27.556 0.912 31.454 Atomic orbital electron populations 1.90760 1.16789 1.89656 1.61119 1.15748 0.85512 0.82500 0.77086 1.90771 1.74110 1.31509 1.62567 1.25776 0.92857 0.95966 1.02740 1.73844 1.17138 0.99147 1.16593 1.44501 1.02723 1.09356 1.55812 1.21001 0.86218 0.94337 1.19029 1.16706 0.87365 0.79405 0.75738 1.90831 1.34794 1.63998 1.49630 1.48389 1.07673 1.05054 1.74995 1.22263 0.87436 0.90741 1.00873 1.22691 0.94106 0.97508 1.01216 1.21818 0.97280 0.93276 0.96755 1.23134 0.91963 0.98099 0.99522 1.24121 1.00224 0.93268 1.01441 1.31859 0.43246 0.93480 0.97312 1.93401 1.33281 1.42176 1.88206 1.93424 1.35219 1.35357 1.89161 1.23049 0.98508 0.98391 0.95076 1.21873 0.89600 0.87917 1.02278 1.22189 0.97199 0.93071 1.00793 0.72229 0.89750 0.91045 0.89030 0.89389 0.88047 0.87710 0.83664 0.84492 0.84546 0.83853 0.83593 0.88072 0.88703 0.90045 0.90493 0.81796 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 -0.67 -24.84 17.99 -20.55 -0.37 -25.21 16 2 C 0.56 19.24 8.06 34.47 0.28 19.52 16 3 O -0.68 -24.53 17.81 -20.55 -0.37 -24.89 16 4 C -0.01 -0.36 7.10 -82.96 -0.59 -0.95 16 5 N -0.23 -5.62 12.20 33.30 0.41 -5.21 16 6 N -0.40 -7.32 6.48 33.26 0.22 -7.11 16 7 C -0.08 -1.55 6.92 -82.47 -0.57 -2.12 16 8 C 0.62 9.97 7.83 -12.61 -0.10 9.87 16 9 O -0.52 -9.88 17.20 5.26 0.09 -9.79 16 10 N -0.62 -6.56 3.34 -172.12 -0.57 -7.14 16 11 C 0.11 0.76 6.90 -2.34 -0.02 0.74 16 12 C -0.12 -0.36 6.44 -25.11 -0.16 -0.52 16 13 C -0.09 -0.27 0.92 -154.41 -0.14 -0.42 16 14 C -0.09 0.00 6.89 -26.45 -0.18 -0.19 16 15 C -0.17 -0.35 3.17 -89.59 -0.28 -0.64 16 16 C 0.38 0.70 9.52 37.16 0.35 1.06 16 17 O -0.74 -11.04 17.78 -57.73 -1.03 -12.06 16 18 O -0.70 -9.80 16.57 -57.73 -0.96 -10.76 16 19 C -0.11 -0.32 6.98 -26.38 -0.18 -0.51 16 20 C 0.11 0.76 4.49 -3.53 -0.02 0.75 16 21 C -0.10 -2.45 10.55 -38.98 -0.41 -2.86 16 22 H 0.43 5.73 4.98 -190.44 -0.95 4.78 16 23 H 0.08 0.69 8.09 -51.93 -0.42 0.27 16 24 H 0.07 0.43 8.14 -51.93 -0.42 0.00 16 25 H 0.09 0.04 7.98 -51.93 -0.41 -0.37 16 26 H 0.09 0.33 8.14 -51.93 -0.42 -0.10 16 27 H 0.10 0.04 8.03 -51.93 -0.42 -0.38 16 28 H 0.10 -0.30 7.99 -51.93 -0.41 -0.72 16 29 H 0.15 0.64 7.78 -51.93 -0.40 0.24 16 30 H 0.14 -0.26 7.88 -51.93 -0.41 -0.66 16 31 H 0.14 -0.22 8.14 -51.93 -0.42 -0.65 16 32 H 0.33 4.40 8.90 45.56 0.41 4.81 16 33 H 0.33 4.33 8.90 45.56 0.41 4.73 16 34 H 0.10 0.09 7.92 -51.93 -0.41 -0.32 16 35 H 0.09 0.51 8.01 -51.93 -0.42 0.10 16 36 H 0.08 0.65 6.82 -51.93 -0.35 0.30 16 37 H 0.08 0.51 7.14 -51.93 -0.37 0.14 16 38 H 0.16 3.84 8.06 -52.49 -0.42 3.42 16 LS Contribution 328.07 15.07 4.94 4.94 Total: -1.00 -52.38 328.07 -5.52 -57.91 By element: Atomic # 1 Polarization: 21.45 SS G_CDS: -5.86 Total: 15.59 kcal Atomic # 6 Polarization: 25.76 SS G_CDS: -2.03 Total: 23.73 kcal Atomic # 7 Polarization: -19.50 SS G_CDS: 0.05 Total: -19.45 kcal Atomic # 8 Polarization: -80.09 SS G_CDS: -2.63 Total: -82.71 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -52.38 -5.52 -57.91 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. REAL300009850874.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 91.261 kcal (2) G-P(sol) polarization free energy of solvation -52.384 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 38.877 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.523 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.907 kcal (6) G-S(sol) free energy of system = (1) + (5) 33.354 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.81 seconds