Wall clock time and date at job start Thu Jan 16 2020 23:54:38 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 1.21922 * 1 3 3 O 1.21927 * 119.99546 * 2 1 4 4 C 1.50696 * 120.00069 * 180.02562 * 2 1 3 5 5 N 1.46898 * 109.47237 * 197.94148 * 4 2 1 6 6 C 1.46901 * 110.99874 * 84.29028 * 5 4 2 7 7 C 1.50700 * 109.47220 * 184.96316 * 6 5 4 8 8 C 1.37952 * 120.06636 * 103.95422 * 7 6 5 9 9 C 1.38392 * 120.12400 * 179.97438 * 8 7 6 10 10 C 1.38348 * 120.24556 * 0.04678 * 9 8 7 11 11 C 1.37994 * 120.11988 * 359.97438 * 10 9 8 12 12 C 1.39372 * 119.87953 * 359.72130 * 11 10 9 13 Xx 1.56995 * 120.12486 * 180.27508 * 12 11 10 14 13 O 1.41999 * 120.00301 * 188.91461 * 13 12 11 15 14 O 1.41997 * 119.99998 * 8.92179 * 13 12 11 16 15 C 1.50703 * 109.47272 * 77.94366 * 4 2 1 17 16 C 1.38185 * 120.00715 * 100.00039 * 16 4 2 18 17 C 1.38270 * 120.01402 * 179.97438 * 17 16 4 19 18 C 1.38217 * 120.02466 * 0.02562 * 18 17 16 20 19 C 1.38237 * 120.01141 * 359.97438 * 19 18 17 21 20 C 1.38325 * 119.99036 * 0.02562 * 20 19 18 22 21 Cl 1.73596 * 120.01504 * 180.02562 * 21 20 19 23 22 H 1.08993 * 109.47226 * 317.94300 * 4 2 1 24 23 H 1.00908 * 111.00018 * 320.34121 * 5 4 2 25 24 H 1.09003 * 109.47466 * 304.95874 * 6 5 4 26 25 H 1.08997 * 109.47206 * 64.95938 * 6 5 4 27 26 H 1.07995 * 119.93545 * 359.97438 * 8 7 6 28 27 H 1.07993 * 119.87832 * 180.02562 * 9 8 7 29 28 H 1.07999 * 119.94029 * 179.97438 * 10 9 8 30 29 H 1.08006 * 120.06616 * 180.02562 * 11 10 9 31 30 H 0.96698 * 114.00380 * 185.03410 * 14 13 12 32 31 H 0.96707 * 114.00608 * 180.02562 * 15 13 12 33 32 H 1.07999 * 119.99557 * 0.24896 * 17 16 4 34 33 H 1.07994 * 119.98463 * 180.02562 * 18 17 16 35 34 H 1.08001 * 119.99488 * 179.97438 * 19 18 17 36 35 H 1.08004 * 120.00559 * 180.02562 * 20 19 18 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 7 3.3586 -1.0705 0.4262 6 6 3.4644 -1.0642 1.8913 7 6 4.8711 -0.7011 2.2919 8 6 5.1493 0.5628 2.7695 9 6 6.4406 0.8973 3.1382 10 6 7.4594 -0.0323 3.0293 11 6 7.1925 -1.2995 2.5524 12 6 5.8927 -1.6438 2.1856 13 8 4.3052 -3.3787 1.0991 14 8 6.5761 -4.0972 1.7120 15 6 1.9669 -1.8879 -1.3903 16 6 3.0728 -1.7413 -2.2058 17 6 3.0678 -2.2764 -3.4808 18 6 1.9566 -2.9578 -3.9405 19 6 0.8498 -3.1051 -3.1255 20 6 0.8541 -2.5700 -1.8500 21 17 -0.5352 -2.7551 -0.8258 22 1 1.4936 -2.0015 0.6875 23 1 3.7175 -0.2128 0.0340 24 1 2.7692 -0.3323 2.3027 25 1 3.2206 -2.0539 2.2775 26 1 4.3579 1.2926 2.8558 27 1 6.6538 1.8878 3.5120 28 1 8.4653 0.2341 3.3181 29 1 7.9884 -2.0247 2.4682 30 1 4.1814 -4.3090 0.8661 31 1 6.2923 -4.9510 1.3574 32 1 3.9429 -1.2124 -1.8458 33 1 3.9325 -2.1619 -4.1176 34 1 1.9531 -3.3753 -4.9365 35 1 -0.0183 -3.6380 -3.4847 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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) Cl: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). 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 REAL300018344587.mol2 36 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 23:54:38 Heat of formation + Delta-G solvation = 48.521134 kcal Electronic energy + Delta-G solvation = -25032.102362 eV Core-core repulsion = 21064.141849 eV Total energy + Delta-G solvation = -3967.960513 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 307.080 amu Computer time = 1.50 seconds Orbital eigenvalues (eV) -39.79336 -38.98712 -37.21238 -35.53313 -34.96443 -32.32369 -32.25690 -31.65611 -31.03303 -30.84923 -30.06781 -29.93691 -26.20333 -23.93440 -22.70372 -21.95421 -21.12088 -20.98706 -18.02884 -17.00110 -16.35635 -15.87050 -15.26956 -15.15944 -14.74801 -14.71895 -14.21587 -13.90240 -13.76086 -13.39713 -13.34046 -13.21506 -13.11675 -12.89220 -12.67331 -12.39692 -12.13034 -11.82734 -11.55487 -11.27459 -10.72108 -10.70239 -10.49609 -9.86409 -9.79810 -9.58964 -9.40785 -9.33838 -8.59843 -8.35439 -8.14178 -7.94651 -7.66357 -7.56418 -6.60758 -4.71177 -1.59493 0.62967 0.71076 1.81943 1.93441 3.00842 3.09780 4.09596 4.27653 4.34154 4.52518 4.65212 4.70029 4.99415 5.15729 5.27858 5.41465 5.49082 5.50579 5.67557 5.71403 5.73170 5.88583 6.03039 6.07521 6.08635 6.20400 6.24228 6.32022 6.51087 6.54545 6.64839 6.82943 7.00815 7.10098 7.43558 7.71356 7.79497 8.17647 8.20111 10.45081 10.83649 Molecular weight = 307.08amu Principal moments of inertia in cm(-1) A = 0.015521 B = 0.005354 C = 0.004681 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1803.601873 B = 5228.611881 C = 5980.083229 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 0.478 3.522 3 O -0.696 6.696 4 C 0.054 3.946 5 N -0.642 5.642 6 C 0.106 3.894 7 C -0.066 4.066 8 C -0.073 4.073 9 C -0.114 4.114 10 C -0.087 4.087 11 C -0.116 4.116 12 C 0.326 3.674 13 O -0.530 6.530 14 O -0.747 6.747 15 C -0.021 4.021 16 C -0.085 4.085 17 C -0.127 4.127 18 C -0.130 4.130 19 C -0.122 4.122 20 C -0.029 4.029 21 Cl -0.058 7.058 22 H 0.086 0.914 23 H 0.341 0.659 24 H 0.046 0.954 25 H 0.099 0.901 26 H 0.164 0.836 27 H 0.151 0.849 28 H 0.158 0.842 29 H 0.167 0.833 30 H 0.326 0.674 31 H 0.316 0.684 32 H 0.131 0.869 33 H 0.119 0.881 34 H 0.120 0.880 35 H 0.124 0.876 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 11.150 -1.975 2.973 11.708 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 0.311 3.689 3 O -0.613 6.613 4 C -0.059 4.059 5 N -0.275 5.275 6 C -0.022 4.022 7 C -0.067 4.067 8 C -0.091 4.091 9 C -0.131 4.131 10 C -0.105 4.105 11 C -0.134 4.134 12 C 0.314 3.686 13 O -0.358 6.358 14 O -0.573 6.573 15 C -0.023 4.023 16 C -0.104 4.104 17 C -0.145 4.145 18 C -0.148 4.148 19 C -0.141 4.141 20 C -0.056 4.056 21 Cl -0.029 7.029 22 H 0.104 0.896 23 H 0.161 0.839 24 H 0.064 0.936 25 H 0.117 0.883 26 H 0.181 0.819 27 H 0.169 0.831 28 H 0.176 0.824 29 H 0.184 0.816 30 H 0.161 0.839 31 H 0.149 0.851 32 H 0.149 0.851 33 H 0.137 0.863 34 H 0.138 0.862 35 H 0.142 0.858 Dipole moment (debyes) X Y Z Total from point charges 11.252 -0.922 3.458 11.807 hybrid contribution -0.749 -1.549 -0.480 1.786 sum 10.502 -2.471 2.977 11.192 Atomic orbital electron populations 1.90682 1.17271 1.89853 1.60525 1.18704 0.86886 0.86283 0.77010 1.90604 1.73754 1.33516 1.63403 1.21803 0.89629 1.02162 0.92258 1.60746 1.20010 1.41413 1.05359 1.20872 0.87929 1.02069 0.91362 1.20712 0.98320 0.89179 0.98468 1.21467 0.98458 0.91987 0.97164 1.21627 0.92193 1.00811 0.98491 1.21194 1.00945 0.88917 0.99410 1.21624 0.95404 0.96788 0.99557 1.28663 0.90888 0.52828 0.96257 1.93726 1.30649 1.24178 1.87259 1.93538 1.47292 1.29813 1.86682 1.19515 0.91934 0.94456 0.96400 1.20914 0.97837 0.98869 0.92731 1.21113 0.98221 0.99015 0.96142 1.20875 0.93562 1.01053 0.99310 1.20870 0.99186 1.01507 0.92517 1.20786 0.89867 1.01984 0.92957 1.98354 1.40731 1.96134 1.67669 0.89606 0.83890 0.93584 0.88346 0.81861 0.83110 0.82426 0.81608 0.83908 0.85091 0.85132 0.86333 0.86160 0.85836 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 30. 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 -22.76 16.31 -20.23 -0.33 -23.09 16 2 C 0.48 14.81 6.94 36.00 0.25 15.06 16 3 O -0.70 -22.79 16.68 -20.23 -0.34 -23.12 16 4 C 0.05 1.35 2.17 -70.02 -0.15 1.20 16 5 N -0.64 -14.01 3.60 -110.46 -0.40 -14.40 16 6 C 0.11 2.04 4.63 -4.98 -0.02 2.02 16 7 C -0.07 -0.99 5.37 -104.29 -0.56 -1.55 16 8 C -0.07 -0.82 9.66 -39.63 -0.38 -1.21 16 9 C -0.11 -0.89 10.04 -39.48 -0.40 -1.29 16 10 C -0.09 -0.65 10.03 -39.63 -0.40 -1.05 16 11 C -0.12 -1.31 9.76 -39.25 -0.38 -1.69 16 12 C 0.33 5.03 9.74 -38.72 -0.38 4.65 16 13 O -0.53 -10.93 13.11 -57.73 -0.76 -11.69 16 14 O -0.75 -15.89 17.28 -57.73 -1.00 -16.88 16 15 C -0.02 -0.51 5.07 -104.59 -0.53 -1.04 16 16 C -0.09 -1.78 9.33 -39.59 -0.37 -2.15 16 17 C -0.13 -2.24 10.05 -39.58 -0.40 -2.63 16 18 C -0.13 -2.17 10.05 -39.59 -0.40 -2.57 16 19 C -0.12 -2.27 9.83 -39.55 -0.39 -2.66 16 20 C -0.03 -0.64 6.30 -39.50 -0.25 -0.89 16 21 Cl -0.06 -1.31 25.87 -51.86 -1.34 -2.65 16 22 H 0.09 2.22 7.08 -51.93 -0.37 1.86 16 23 H 0.34 7.78 7.02 -39.29 -0.28 7.50 16 24 H 0.05 0.94 7.71 -51.93 -0.40 0.54 16 25 H 0.10 1.97 6.43 -51.93 -0.33 1.64 16 26 H 0.16 1.80 8.01 -52.49 -0.42 1.38 16 27 H 0.15 0.70 8.06 -52.49 -0.42 0.28 16 28 H 0.16 0.61 8.06 -52.49 -0.42 0.18 16 29 H 0.17 1.83 7.81 -52.48 -0.41 1.42 16 30 H 0.33 6.04 8.91 45.56 0.41 6.44 16 31 H 0.32 6.03 8.91 45.56 0.41 6.43 16 32 H 0.13 2.69 6.81 -52.49 -0.36 2.33 16 33 H 0.12 1.71 8.06 -52.49 -0.42 1.29 16 34 H 0.12 1.58 8.06 -52.49 -0.42 1.15 16 35 H 0.12 1.97 8.06 -52.48 -0.42 1.55 16 LS Contribution 320.80 15.07 4.83 4.83 Total: -1.00 -40.86 320.80 -7.95 -48.81 By element: Atomic # 1 Polarization: 37.87 SS G_CDS: -3.87 Total: 34.00 kcal Atomic # 6 Polarization: 8.96 SS G_CDS: -4.76 Total: 4.20 kcal Atomic # 7 Polarization: -14.01 SS G_CDS: -0.40 Total: -14.40 kcal Atomic # 8 Polarization: -72.36 SS G_CDS: -2.42 Total: -74.79 kcal Atomic # 17 Polarization: -1.31 SS G_CDS: -1.34 Total: -2.65 kcal Total LS contribution 4.83 Total: 4.83 kcal Total: -40.86 -7.95 -48.81 kcal The number of atoms in the molecule is 35 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. REAL300018344587.mol2 36 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 97.326 kcal (2) G-P(sol) polarization free energy of solvation -40.856 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 56.470 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.949 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.805 kcal (6) G-S(sol) free energy of system = (1) + (5) 48.521 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.50 seconds