Wall clock time and date at job start Mon Jan 13 2020 21:59:01 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 1.22310 * 1 3 3 O 1.22302 * 119.99697 * 2 1 4 4 C 1.47419 * 119.99875 * 180.02562 * 2 1 3 5 5 N 1.32084 * 126.28888 * 179.97438 * 4 2 1 6 6 N 1.28453 * 110.47779 * 179.74683 * 5 4 2 7 7 C 1.36800 * 109.89831 * 0.46284 * 6 5 4 8 8 C 1.47173 * 126.63294 * 179.80861 * 7 6 5 9 9 O 1.21634 * 119.99896 * 179.68342 * 8 7 6 10 10 N 1.34778 * 119.99941 * 359.68727 * 8 7 6 11 11 C 1.39563 * 120.00043 * 185.27636 * 10 8 7 12 12 C 1.37875 * 119.65544 * 213.73480 * 11 10 8 13 13 C 1.40277 * 119.56738 * 180.02562 * 12 11 10 14 14 C 1.40763 * 120.97141 * 180.02562 * 13 12 11 15 15 C 1.35726 * 119.99582 * 179.97438 * 14 13 12 16 16 C 1.40466 * 120.84369 * 0.27018 * 15 14 13 17 Xx 1.56997 * 119.72140 * 179.70436 * 16 15 14 18 17 O 1.42001 * 119.99894 * 0.02562 * 17 16 15 19 18 O 1.42007 * 120.00423 * 180.02562 * 17 16 15 20 19 C 1.38441 * 120.56133 * 359.46527 * 16 15 14 21 20 C 1.40173 * 119.49819 * 0.50990 * 20 16 15 22 21 C 1.40770 * 120.98157 * 179.78914 * 21 20 16 23 22 C 1.35858 * 119.90526 * 179.97438 * 22 21 20 24 23 C 1.37003 * 106.73584 * 359.54839 * 7 6 5 25 24 H 0.96993 * 125.05234 * 180.26946 * 6 5 4 26 25 H 0.97003 * 119.99511 * 5.28193 * 10 8 7 27 26 H 1.07997 * 120.21329 * 0.05492 * 12 11 10 28 27 H 1.08005 * 120.00584 * 359.97438 * 14 13 12 29 28 H 1.08005 * 119.57786 * 180.02562 * 15 14 13 30 29 H 0.96708 * 113.99938 * 180.02562 * 18 17 16 31 30 H 0.96695 * 113.99762 * 179.97438 * 19 17 16 32 31 H 1.08004 * 120.25183 * 180.27318 * 20 16 15 33 32 H 1.07996 * 120.04452 * 359.95738 * 22 21 20 34 33 H 1.07996 * 119.55516 * 180.02562 * 23 22 21 35 34 H 1.07993 * 127.26730 * 180.22797 * 24 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 3.2731 -1.4214 -0.0011 6 7 3.5879 -2.6668 0.0038 7 6 2.4550 -3.4335 -0.0024 8 6 2.3896 -4.9037 -0.0036 9 8 1.3102 -5.4645 -0.0036 10 7 3.5257 -5.6288 -0.0046 11 6 3.4665 -7.0186 -0.1169 12 6 4.3992 -7.7962 0.5362 13 6 4.3382 -9.1929 0.4217 14 6 5.2749 -10.0150 1.0762 15 6 5.1970 -11.3643 0.9521 16 6 4.1927 -11.9589 0.1706 17 8 5.0886 -14.3289 0.7103 18 8 3.1189 -14.1297 -0.7492 19 6 3.2533 -11.1784 -0.4812 20 6 3.3157 -9.7828 -0.3659 21 6 2.3793 -8.9591 -1.0189 22 6 2.4599 -7.6089 -0.8916 23 6 1.3929 -2.5680 -0.0013 24 1 4.4942 -3.0122 0.0082 25 1 4.3846 -5.1845 0.0728 26 1 5.1713 -7.3328 1.1325 27 1 6.0554 -9.5721 1.6770 28 1 5.9190 -11.9887 1.4576 29 1 4.9703 -15.2783 0.5699 30 1 3.1627 -15.0954 -0.7696 31 1 2.4805 -11.6411 -1.0772 32 1 1.5981 -9.3999 -1.6204 33 1 1.7383 -6.9824 -1.3947 34 1 0.3431 -2.8211 -0.0017 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300009850716.mol2 35 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 21:59:01 Heat of formation + Delta-G solvation = 29.910923 kcal Electronic energy + Delta-G solvation = -25350.985996 eV Core-core repulsion = 21063.343459 eV Total energy + Delta-G solvation = -4287.642536 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 313.093 amu Computer time = 0.98 seconds Orbital eigenvalues (eV) -43.66718 -42.15796 -40.91045 -39.35797 -38.04275 -35.79669 -35.00830 -34.06780 -33.15652 -32.79803 -32.58206 -32.31009 -31.24629 -29.78625 -25.50581 -24.96408 -24.92775 -23.47494 -23.23224 -21.96034 -20.64671 -19.77524 -19.21438 -18.23049 -17.70323 -17.19940 -17.01297 -16.83479 -16.47081 -16.08051 -15.90991 -15.75048 -15.67064 -15.26440 -15.17086 -15.07985 -14.98091 -14.74759 -14.68331 -14.45269 -13.98511 -13.50091 -13.20406 -12.39244 -12.21188 -11.76919 -11.42590 -11.37360 -11.24796 -11.20435 -10.50090 -10.42934 -10.37479 -10.37269 -10.21320 -10.09679 -9.83247 -9.14439 -6.59667 -2.86593 -1.14081 -0.68366 -0.03134 0.54773 0.98120 1.29061 1.48809 1.77393 1.89984 2.61753 2.85613 3.08901 3.24681 3.27606 3.40115 3.43830 3.50231 3.62027 3.83870 4.00158 4.02007 4.19246 4.29874 4.43890 4.44594 4.53826 4.61144 4.73518 4.81716 4.90609 5.02887 5.13790 5.15603 5.19303 5.56384 5.82840 6.11134 6.39886 6.58137 6.65345 6.76852 7.75859 8.20652 Molecular weight = 313.09amu Principal moments of inertia in cm(-1) A = 0.042544 B = 0.002327 C = 0.002230 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 657.981800 B =12031.376159 C =12550.793231 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.712 6.712 2 C 0.543 3.457 3 O -0.713 6.713 4 C -0.060 4.060 5 N -0.229 5.229 6 N -0.344 5.344 7 C -0.041 4.041 8 C 0.616 3.384 9 O -0.522 6.522 10 N -0.650 5.650 11 C 0.169 3.831 12 C -0.108 4.108 13 C -0.033 4.033 14 C -0.009 4.009 15 C -0.121 4.121 16 C 0.321 3.679 17 O -0.735 6.735 18 O -0.754 6.754 19 C -0.077 4.077 20 C -0.033 4.033 21 C -0.071 4.071 22 C -0.111 4.111 23 C -0.122 4.122 24 H 0.466 0.534 25 H 0.433 0.567 26 H 0.193 0.807 27 H 0.227 0.773 28 H 0.182 0.818 29 H 0.334 0.666 30 H 0.332 0.668 31 H 0.177 0.823 32 H 0.160 0.840 33 H 0.135 0.865 34 H 0.159 0.841 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 16.133 -24.304 1.484 29.209 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 -0.628 6.628 2 C 0.380 3.620 3 O -0.629 6.629 4 C -0.217 4.217 5 N -0.069 5.069 6 N -0.068 5.068 7 C -0.169 4.169 8 C 0.402 3.598 9 O -0.395 6.395 10 N -0.297 5.297 11 C 0.075 3.925 12 C -0.128 4.128 13 C -0.034 4.034 14 C -0.026 4.026 15 C -0.138 4.138 16 C 0.315 3.685 17 O -0.566 6.566 18 O -0.586 6.586 19 C -0.094 4.094 20 C -0.033 4.033 21 C -0.089 4.089 22 C -0.130 4.130 23 C -0.151 4.151 24 H 0.316 0.684 25 H 0.273 0.727 26 H 0.210 0.790 27 H 0.243 0.757 28 H 0.199 0.801 29 H 0.168 0.832 30 H 0.166 0.834 31 H 0.194 0.806 32 H 0.178 0.822 33 H 0.152 0.848 34 H 0.176 0.824 Dipole moment (debyes) X Y Z Total from point charges 16.107 -22.094 1.592 27.388 hybrid contribution -0.625 -2.872 -0.482 2.979 sum 15.482 -24.966 1.111 29.398 Atomic orbital electron populations 1.90714 1.18120 1.90601 1.63338 1.16259 0.85197 0.84764 0.75830 1.90699 1.74327 1.35443 1.62400 1.24194 0.90193 0.98826 1.08492 1.73678 1.16763 1.00134 1.16365 1.43831 1.09349 1.02016 1.51597 1.20915 0.87840 0.92177 1.15943 1.16615 0.84427 0.83254 0.75490 1.90886 1.29429 1.70758 1.48403 1.43035 1.09542 1.05011 1.72065 1.17900 0.96863 0.82305 0.95468 1.21208 1.01621 0.90256 0.99710 1.18289 0.94310 0.94602 0.96215 1.21557 0.98540 0.85397 0.97086 1.21411 0.98723 0.93789 0.99861 1.28653 1.01402 0.32565 1.05889 1.93440 1.61082 1.24141 1.77983 1.93442 1.62866 1.22923 1.79350 1.21847 0.99016 0.89305 0.99276 1.17664 0.98396 0.86154 1.01120 1.21024 0.97711 0.92064 0.98094 1.21100 0.98641 0.95483 0.97808 1.22062 1.00584 0.90108 1.02385 0.68397 0.72700 0.79011 0.75650 0.80099 0.83163 0.83388 0.80613 0.82249 0.84754 0.82368 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 17. 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 -0.71 -51.29 17.81 17.74 0.32 -50.97 16 2 C 0.54 36.54 8.06 70.24 0.57 37.11 16 3 O -0.71 -52.10 17.99 17.77 0.32 -51.78 16 4 C -0.06 -3.08 7.10 42.21 0.30 -2.78 16 5 N -0.23 -9.47 12.20 -48.55 -0.59 -10.06 16 6 N -0.34 -8.66 6.84 -48.70 -0.33 -8.99 16 7 C -0.04 -1.15 7.10 40.43 0.29 -0.86 16 8 C 0.62 12.66 7.52 86.59 0.65 13.31 16 9 O -0.52 -14.24 14.56 -4.14 -0.06 -14.30 16 10 N -0.65 -5.74 5.31 -306.74 -1.63 -7.36 16 11 C 0.17 1.36 6.25 38.27 0.24 1.60 16 12 C -0.11 -0.12 9.69 22.68 0.22 0.10 16 13 C -0.03 -0.10 5.74 -21.26 -0.12 -0.22 16 14 C -0.01 0.01 9.73 22.30 0.22 0.23 16 15 C -0.12 -0.85 9.65 22.23 0.21 -0.63 16 16 C 0.32 5.14 9.78 22.86 0.22 5.36 16 17 O -0.73 -23.89 17.20 -127.47 -2.19 -26.08 16 18 O -0.75 -25.89 17.19 -127.47 -2.19 -28.08 16 19 C -0.08 -0.92 9.49 22.79 0.22 -0.70 16 20 C -0.03 -0.26 5.74 -21.28 -0.12 -0.38 16 21 C -0.07 -0.63 9.74 22.34 0.22 -0.41 16 22 C -0.11 -1.31 8.54 22.16 0.19 -1.12 16 23 C -0.12 -5.06 10.55 22.67 0.24 -4.82 16 24 H 0.47 5.23 8.20 -220.01 -1.80 3.43 16 25 H 0.43 0.17 7.97 -92.71 -0.74 -0.57 16 26 H 0.19 -1.42 8.06 -2.91 -0.02 -1.44 16 27 H 0.23 -2.41 8.06 -2.91 -0.02 -2.43 16 28 H 0.18 1.26 7.73 -2.91 -0.02 1.23 16 29 H 0.33 9.53 8.90 -74.05 -0.66 8.87 16 30 H 0.33 9.97 8.90 -74.06 -0.66 9.31 16 31 H 0.18 2.31 7.73 -2.91 -0.02 2.29 16 32 H 0.16 0.97 8.06 -2.91 -0.02 0.94 16 33 H 0.13 2.16 6.39 -2.91 -0.02 2.15 16 34 H 0.16 6.68 8.06 -2.91 -0.02 6.65 16 Total: -1.00 -114.57 321.86 -6.85 -121.42 By element: Atomic # 1 Polarization: 34.46 SS G_CDS: -4.02 Total: 30.44 kcal Atomic # 6 Polarization: 42.24 SS G_CDS: 3.54 Total: 45.77 kcal Atomic # 7 Polarization: -23.86 SS G_CDS: -2.55 Total: -26.41 kcal Atomic # 8 Polarization: -167.41 SS G_CDS: -3.81 Total: -171.22 kcal Total: -114.57 -6.85 -121.42 kcal The number of atoms in the molecule is 34 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. REAL300009850716.mol2 35 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 151.330 kcal (2) G-P(sol) polarization free energy of solvation -114.573 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 36.757 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.846 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -121.419 kcal (6) G-S(sol) free energy of system = (1) + (5) 29.911 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.98 seconds