Wall clock time and date at job start Fri Jan 17 2020 01:22:54 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= 0 * 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 1.21914 * 1 3 3 O 1.21925 * 120.00165 * 2 1 4 4 C 1.50700 * 120.00073 * 180.02562 * 2 1 3 5 5 C 1.53325 * 109.93690 * 119.75025 * 4 2 1 6 6 C 1.54380 * 108.17948 * 182.14034 * 5 4 2 7 7 C 1.53156 * 109.17281 * 0.13996 * 6 5 4 8 8 C 1.52998 * 109.53984 * 178.55285 * 7 6 5 9 9 N 1.46907 * 109.47519 * 305.03348 * 8 7 6 10 10 H 1.00896 * 109.46479 * 59.99644 * 9 8 7 11 11 H 1.00903 * 109.46694 * 299.99777 * 9 8 7 12 12 C 1.46898 * 109.47064 * 180.02562 * 9 8 7 13 13 C 1.50707 * 109.46680 * 180.02562 * 12 9 8 14 14 C 1.37957 * 120.05786 * 259.97118 * 13 12 9 15 15 C 1.38385 * 120.11929 * 180.02562 * 14 13 12 16 16 C 1.38351 * 120.24788 * 359.70687 * 15 14 13 17 17 C 1.37999 * 120.11891 * 0.55373 * 16 15 14 18 18 C 1.39371 * 119.87493 * 359.46785 * 17 16 15 19 Xx 1.57001 * 120.12280 * 180.23641 * 18 17 16 20 19 O 1.42002 * 119.99840 * 359.97438 * 19 18 17 21 20 O 1.41994 * 120.00289 * 180.02562 * 19 18 17 22 21 C 1.53147 * 109.45016 * 298.67651 * 7 6 5 23 22 C 1.53323 * 109.93551 * 240.25206 * 4 2 1 24 23 O 1.42932 * 109.37126 * 58.48265 * 7 6 5 25 24 C 1.42919 * 114.21108 * 300.20811 * 24 7 6 26 25 H 1.09001 * 109.58347 * 302.52062 * 5 4 2 27 26 H 1.08999 * 109.58702 * 62.80302 * 5 4 2 28 27 H 1.08998 * 109.94391 * 239.93998 * 6 5 4 29 28 H 1.08996 * 108.99105 * 119.76322 * 6 5 4 30 29 H 1.08999 * 109.47171 * 185.03290 * 8 7 6 31 30 H 1.09000 * 109.47374 * 65.03823 * 8 7 6 32 31 H 1.08996 * 109.47265 * 60.00085 * 12 9 8 33 32 H 1.08999 * 109.46805 * 299.99533 * 12 9 8 34 33 H 1.07993 * 119.93853 * 0.02822 * 14 13 12 35 34 H 1.08002 * 119.87762 * 179.97438 * 15 14 13 36 35 H 1.08004 * 119.94524 * 180.29672 * 16 15 14 37 36 H 1.08002 * 120.06557 * 179.75064 * 17 16 15 38 37 H 0.96697 * 114.00014 * 180.02562 * 20 19 18 39 38 H 0.96702 * 113.99903 * 179.97438 * 21 19 18 40 39 H 1.09009 * 109.54191 * 180.61062 * 22 7 6 41 40 H 1.08997 * 109.54265 * 300.87447 * 22 7 6 42 41 H 1.09003 * 109.58881 * 297.05506 * 23 4 2 43 42 H 1.09001 * 109.58742 * 57.33283 * 23 4 2 44 43 H 1.08996 * 109.51001 * 119.93598 * 25 24 7 45 44 H 1.09004 * 109.50656 * 240.06683 * 25 24 7 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 1.2191 0.0000 0.0000 3 8 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 6 2.8535 -1.3997 -1.2520 6 6 3.5632 -2.7706 -1.2390 7 6 3.1354 -3.5466 0.0102 8 6 3.8062 -4.9217 0.0131 9 7 3.4993 -5.6190 -1.2430 10 1 3.8450 -5.0777 -2.0211 11 1 2.5004 -5.7323 -1.3293 12 6 4.1430 -6.9395 -1.2398 13 6 3.8286 -7.6545 -2.5287 14 6 2.8365 -8.6125 -2.5633 15 6 2.5472 -9.2702 -3.7460 16 6 3.2461 -8.9672 -4.9009 17 6 4.2442 -8.0146 -4.8765 18 6 4.5400 -7.3493 -3.6881 19 8 6.3943 -5.9523 -4.8373 20 8 5.9703 -5.5847 -2.4428 21 6 3.5542 -2.7695 1.2616 22 6 2.8534 -1.4008 1.2508 23 8 1.7151 -3.7075 0.0051 24 6 0.9861 -2.4783 -0.0011 25 1 2.2337 -1.3017 -2.1433 26 1 3.5983 -0.6040 -1.2356 27 1 4.6440 -2.6297 -1.2285 28 1 3.2753 -3.3275 -2.1307 29 1 3.4328 -5.5064 0.8538 30 1 4.8853 -4.7994 0.1065 31 1 3.7691 -7.5239 -0.3992 32 1 5.2221 -6.8174 -1.1463 33 1 2.2846 -8.8495 -1.6658 34 1 1.7699 -10.0198 -3.7685 35 1 3.0130 -9.4802 -5.8223 36 1 4.7919 -7.7816 -5.7777 37 1 7.0696 -5.2705 -4.7186 38 1 6.6806 -4.9331 -2.5209 39 1 3.2600 -3.3258 2.1517 40 1 4.6350 -2.6288 1.2587 41 1 3.5999 -0.6066 1.2339 42 1 2.2340 -1.3010 2.1421 43 1 0.3629 -2.4292 -0.8940 44 1 0.3560 -2.4242 0.8867 There are 60 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 60 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=0 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 REAL300018648553.mol2 45 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:22:54 Heat of formation + Delta-G solvation = 58.506874 kcal Electronic energy + Delta-G solvation = -29051.218793 eV Core-core repulsion = 24900.992580 eV Total energy + Delta-G solvation = -4150.226214 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 308.173 amu Computer time = 1.67 seconds Orbital eigenvalues (eV) -43.27535 -41.95515 -40.57227 -37.95381 -35.36149 -34.94098 -33.91649 -33.31713 -33.25731 -33.18590 -32.79546 -31.85056 -28.98355 -27.69013 -25.65979 -25.02570 -24.24206 -23.73977 -23.43151 -21.11945 -20.09696 -19.72852 -18.63089 -18.30823 -17.99263 -17.72082 -17.22475 -17.08827 -16.87379 -16.55221 -16.50255 -15.82487 -15.75244 -15.42937 -15.03679 -14.82081 -14.66530 -14.35172 -14.30007 -14.11172 -14.03986 -13.89828 -13.83454 -13.57709 -13.15304 -12.86878 -12.79939 -12.26641 -12.16520 -12.02844 -11.81814 -11.76147 -11.67840 -11.20234 -10.70008 -10.65709 -10.21422 -8.65811 -8.52609 -8.08545 -7.08941 -3.96189 -1.74718 -1.42450 -0.00584 0.98173 1.36778 1.75057 1.81787 2.14339 2.19634 2.30378 2.49027 2.60802 2.66790 2.69277 2.85967 2.95691 3.08756 3.27361 3.32724 3.44066 3.49368 3.54345 3.64262 3.75497 3.90716 3.99139 4.05823 4.12060 4.13845 4.22076 4.30126 4.37033 4.65850 4.82041 4.95923 4.98189 5.21117 5.29554 5.42654 5.49386 5.57241 5.69618 5.81193 5.88994 6.03012 6.17614 9.54034 9.87634 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.688 6.688 2 C 0.506 3.494 3 O -0.682 6.682 4 C -0.163 4.163 5 C -0.091 4.091 6 C -0.150 4.150 7 C 0.099 3.901 8 C 0.018 3.982 9 N -0.500 5.500 10 H 0.433 0.567 11 H 0.426 0.574 12 C 0.045 3.955 13 C -0.139 4.139 14 C -0.057 4.057 15 C -0.104 4.104 16 C -0.044 4.044 17 C -0.110 4.110 18 C 0.316 3.684 19 O -0.582 6.582 20 O -0.734 6.734 21 C -0.134 4.134 22 C -0.094 4.094 23 O -0.399 6.399 24 C 0.097 3.903 25 H 0.066 0.934 26 H 0.079 0.921 27 H 0.084 0.916 28 H 0.054 0.946 29 H 0.135 0.865 30 H 0.142 0.858 31 H 0.141 0.859 32 H 0.170 0.830 33 H 0.177 0.823 34 H 0.168 0.832 35 H 0.176 0.824 36 H 0.182 0.818 37 H 0.355 0.645 38 H 0.345 0.655 39 H 0.076 0.924 40 H 0.077 0.923 41 H 0.078 0.922 42 H 0.067 0.933 43 H 0.076 0.924 44 H 0.079 0.921 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 8.779 -32.873 -6.812 34.701 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 -0.603 6.603 2 C 0.339 3.661 3 O -0.597 6.597 4 C -0.165 4.165 5 C -0.129 4.129 6 C -0.188 4.188 7 C 0.059 3.941 8 C -0.104 4.104 9 N 0.005 4.995 10 H 0.272 0.728 11 H 0.258 0.742 12 C -0.077 4.077 13 C -0.140 4.140 14 C -0.075 4.075 15 C -0.121 4.121 16 C -0.061 4.061 17 C -0.127 4.127 18 C 0.304 3.696 19 O -0.412 6.412 20 O -0.566 6.566 21 C -0.172 4.172 22 C -0.132 4.132 23 O -0.320 6.320 24 C 0.022 3.978 25 H 0.085 0.915 26 H 0.098 0.902 27 H 0.102 0.898 28 H 0.073 0.927 29 H 0.153 0.847 30 H 0.160 0.840 31 H 0.159 0.841 32 H 0.187 0.813 33 H 0.194 0.806 34 H 0.186 0.814 35 H 0.193 0.807 36 H 0.199 0.801 37 H 0.193 0.807 38 H 0.183 0.817 39 H 0.095 0.905 40 H 0.096 0.904 41 H 0.097 0.903 42 H 0.086 0.914 43 H 0.095 0.905 44 H 0.097 0.903 Dipole moment (debyes) X Y Z Total from point charges 7.653 -33.770 -6.620 35.253 hybrid contribution 1.682 1.538 -0.403 2.315 sum 9.335 -32.231 -7.023 34.283 Atomic orbital electron populations 1.90690 1.17508 1.89951 1.62188 1.17766 0.86104 0.85286 0.76933 1.90692 1.73876 1.33376 1.61743 1.22600 0.97052 1.02153 0.94741 1.21579 0.98834 0.94420 0.98043 1.22593 1.02070 0.99101 0.95042 1.21573 0.84160 0.90412 0.97974 1.23877 1.06209 0.95516 0.84823 1.44327 1.19511 1.15808 1.19826 0.72787 0.74246 1.22576 1.06600 0.81802 0.96679 1.20165 0.98454 1.01997 0.93391 1.21585 0.92938 0.91877 1.01092 1.21917 0.99575 0.99223 0.91397 1.21718 0.90680 0.92668 1.01079 1.21961 0.97852 0.93660 0.99222 1.29014 0.70638 0.76881 0.93089 1.93419 1.58984 1.62530 1.26237 1.93065 1.58555 1.63134 1.41861 1.22263 1.01384 0.97942 0.95656 1.21497 0.98947 0.94799 0.97946 1.87660 1.14799 1.34024 1.95476 1.22587 0.92293 0.79815 1.03071 0.91475 0.90186 0.89767 0.92744 0.84684 0.83993 0.84107 0.81277 0.80628 0.81419 0.80672 0.80105 0.80662 0.81672 0.90534 0.90422 0.90324 0.91438 0.90549 0.90278 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 24. 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 -0.69 -16.00 16.94 -20.22 -0.34 -16.34 16 2 C 0.51 9.90 6.76 36.01 0.24 10.15 16 3 O -0.68 -16.19 17.79 -20.23 -0.36 -16.55 16 4 C -0.16 -1.54 0.72 -155.18 -0.11 -1.65 16 5 C -0.09 -0.51 5.09 -25.84 -0.13 -0.65 16 6 C -0.15 0.39 4.79 -25.93 -0.12 0.26 16 7 C 0.10 -0.44 0.89 -90.46 -0.08 -0.52 16 8 C 0.02 -0.22 4.68 -3.82 -0.02 -0.23 16 9 N -0.50 7.30 1.47 -115.05 -0.17 7.13 16 10 H 0.43 -5.57 5.03 -39.29 -0.20 -5.76 16 11 H 0.43 -6.88 8.24 -39.29 -0.32 -7.20 16 12 C 0.04 -0.70 4.64 -4.97 -0.02 -0.73 16 13 C -0.14 1.96 5.38 -104.29 -0.56 1.40 16 14 C -0.06 0.89 9.66 -39.63 -0.38 0.50 16 15 C -0.10 1.51 10.04 -39.49 -0.40 1.12 16 16 C -0.04 0.58 10.03 -39.63 -0.40 0.19 16 17 C -0.11 1.20 9.75 -39.25 -0.38 0.82 16 18 C 0.32 -3.26 9.76 -38.73 -0.38 -3.64 16 19 O -0.58 1.27 17.25 -57.73 -1.00 0.27 16 20 O -0.73 5.16 12.36 -57.73 -0.71 4.45 16 21 C -0.13 0.16 5.27 -26.25 -0.14 0.02 16 22 C -0.09 -0.61 5.02 -26.16 -0.13 -0.74 16 23 O -0.40 0.50 9.88 -35.23 -0.35 0.15 16 24 C 0.10 0.60 5.31 37.30 0.20 0.80 16 25 H 0.07 0.46 8.14 -51.93 -0.42 0.03 16 26 H 0.08 0.62 8.14 -51.93 -0.42 0.19 16 27 H 0.08 -0.33 8.14 -51.93 -0.42 -0.76 16 28 H 0.05 -0.29 6.57 -51.93 -0.34 -0.63 16 29 H 0.14 -1.89 8.14 -51.93 -0.42 -2.32 16 30 H 0.14 -1.83 8.14 -51.93 -0.42 -2.25 16 31 H 0.14 -2.67 8.00 -51.93 -0.42 -3.09 16 32 H 0.17 -2.28 5.77 -51.93 -0.30 -2.58 16 33 H 0.18 -3.23 8.03 -52.49 -0.42 -3.65 16 34 H 0.17 -2.71 8.06 -52.49 -0.42 -3.13 16 35 H 0.18 -2.64 8.06 -52.48 -0.42 -3.07 16 36 H 0.18 -1.83 7.77 -52.49 -0.41 -2.23 16 37 H 0.36 -1.46 8.90 45.56 0.41 -1.06 16 38 H 0.34 -2.25 8.90 45.56 0.41 -1.84 16 39 H 0.08 -0.18 8.14 -51.92 -0.42 -0.60 16 40 H 0.08 -0.23 8.14 -51.93 -0.42 -0.66 16 41 H 0.08 0.65 8.14 -51.93 -0.42 0.22 16 42 H 0.07 0.54 8.14 -51.93 -0.42 0.12 16 43 H 0.08 0.56 8.12 -51.93 -0.42 0.14 16 44 H 0.08 0.66 8.11 -51.93 -0.42 0.23 16 LS Contribution 346.33 15.07 5.22 5.22 Total: 0.00 -40.84 346.33 -7.62 -48.46 By element: Atomic # 1 Polarization: -32.80 SS G_CDS: -7.09 Total: -39.89 kcal Atomic # 6 Polarization: 9.91 SS G_CDS: -2.82 Total: 7.09 kcal Atomic # 7 Polarization: 7.30 SS G_CDS: -0.17 Total: 7.13 kcal Atomic # 8 Polarization: -25.25 SS G_CDS: -2.76 Total: -28.01 kcal Total LS contribution 5.22 Total: 5.22 kcal Total: -40.84 -7.62 -48.46 kcal The number of atoms in the molecule is 44 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. REAL300018648553.mol2 45 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 106.967 kcal (2) G-P(sol) polarization free energy of solvation -40.845 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 66.123 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.616 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -48.461 kcal (6) G-S(sol) free energy of system = (1) + (5) 58.507 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.68 seconds