Wall clock time and date at job start Mon Jan 13 2020 22:35:52 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 1.22311 * 1 3 3 O 1.22310 * 119.99964 * 2 1 4 4 C 1.47416 * 119.99999 * 179.97438 * 2 1 3 5 5 N 1.32079 * 126.29021 * 179.97438 * 4 2 1 6 6 N 1.28458 * 110.46993 * 179.71811 * 5 4 2 7 7 C 1.36782 * 109.89956 * 0.46344 * 6 5 4 8 8 C 1.47222 * 126.63049 * 179.81123 * 7 6 5 9 9 O 1.21621 * 119.99639 * 139.29057 * 8 7 6 10 10 N 1.34776 * 119.99775 * 319.28991 * 8 7 6 11 11 C 1.46880 * 120.50470 * 354.53463 * 10 8 7 12 12 C 1.53309 * 108.77664 * 235.52160 * 11 10 8 13 13 C 1.52755 * 109.15631 * 307.48722 * 12 11 10 14 14 C 1.53398 * 113.52823 * 286.47792 * 13 12 11 15 15 C 1.53843 * 86.98531 * 220.21583 * 14 13 12 16 16 C 1.53005 * 113.60526 * 139.72645 * 15 14 13 17 Xx 1.56996 * 109.46755 * 87.44299 * 16 15 14 18 17 O 1.42002 * 119.99741 * 150.00016 * 17 16 15 19 18 O 1.41997 * 120.00519 * 330.00020 * 17 16 15 20 19 C 1.53428 * 113.47702 * 188.65280 * 13 12 11 21 20 C 1.52756 * 113.01889 * 57.62108 * 13 12 11 22 21 C 1.46898 * 120.49952 * 174.50464 * 10 8 7 23 22 C 1.36972 * 106.74294 * 359.55374 * 7 6 5 24 23 H 0.97005 * 125.05225 * 180.30004 * 6 5 4 25 24 H 1.09000 * 109.59027 * 115.73038 * 11 10 8 26 25 H 1.09002 * 109.58444 * 355.30654 * 11 10 8 27 26 H 1.08996 * 109.52402 * 67.38956 * 12 11 10 28 27 H 1.09001 * 109.52612 * 187.58408 * 12 11 10 29 28 H 1.09004 * 113.63048 * 334.74741 * 14 13 12 30 29 H 1.08999 * 113.62653 * 105.69196 * 14 13 12 31 30 H 1.08995 * 113.60936 * 270.60012 * 15 14 13 32 31 H 1.09004 * 109.47026 * 207.44155 * 16 15 14 33 32 H 1.09000 * 109.47134 * 327.44303 * 16 15 14 34 33 H 0.96705 * 114.00192 * 180.02562 * 18 17 16 35 34 H 0.96699 * 114.00398 * 179.97438 * 19 17 16 36 35 H 1.08998 * 113.62996 * 254.35528 * 20 13 12 37 36 H 1.09001 * 113.62861 * 25.31295 * 20 13 12 38 37 H 1.09002 * 109.52306 * 182.46615 * 21 13 12 39 38 H 1.08999 * 109.52650 * 62.27379 * 21 13 12 40 39 H 1.08993 * 109.58607 * 244.25729 * 22 10 8 41 40 H 1.09002 * 109.58628 * 4.68873 * 22 10 8 42 41 H 1.08002 * 127.26864 * 180.28852 * 23 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 1.8347 1.0592 0.0000 4 6 1.9602 -1.2767 0.0006 5 7 3.2730 -1.4214 0.0002 6 7 3.5877 -2.6668 0.0068 7 6 2.4548 -3.4333 0.0017 8 6 2.3893 -4.9040 0.0026 9 8 1.5612 -5.4754 0.6859 10 7 3.2471 -5.6172 -0.7537 11 6 4.1711 -4.9400 -1.6729 12 6 3.9647 -5.5032 -3.0838 13 6 4.0647 -7.0267 -3.0350 14 6 5.4980 -7.5406 -2.8484 15 6 5.1486 -8.6422 -3.8639 16 6 6.2773 -8.9454 -4.8514 17 8 7.9321 -10.9247 -5.0853 18 8 7.4059 -10.1035 -2.8275 19 6 4.0832 -7.6827 -4.4218 20 6 3.0598 -7.6608 -2.0751 21 6 3.2725 -7.0836 -0.6708 22 6 1.3930 -2.5680 0.0015 23 1 4.4941 -3.0124 0.0120 24 1 5.1985 -5.1178 -1.3552 25 1 3.9667 -3.8693 -1.6734 26 1 2.9799 -5.2144 -3.4509 27 1 4.7326 -5.1089 -3.7494 28 1 6.2605 -6.8464 -3.2016 29 1 5.6995 -7.9184 -1.8460 30 1 4.7315 -9.5400 -3.4078 31 1 5.8540 -9.3237 -5.7819 32 1 6.8392 -8.0333 -5.0522 33 1 8.4972 -11.5529 -4.6151 34 1 8.0142 -10.7992 -2.5428 35 1 3.1469 -8.1748 -4.6848 36 1 4.4548 -7.0279 -5.2100 37 1 3.2096 -8.7402 -2.0517 38 1 2.0465 -7.4398 -2.4102 39 1 4.2372 -7.4110 -0.2832 40 1 2.4757 -7.4261 -0.0105 41 1 0.3431 -2.8212 0.0024 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=-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 REAL300009850824.mol2 42 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 22:35:52 Heat of formation + Delta-G solvation = 23.092830 kcal Electronic energy + Delta-G solvation = -27803.543177 eV Core-core repulsion = 23534.585213 eV Total energy + Delta-G solvation = -4268.957965 eV No. of doubly occupied orbitals = 60 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 309.155 amu Computer time = 0.99 seconds Orbital eigenvalues (eV) -42.04693 -41.39403 -39.32417 -36.72626 -36.48374 -32.59652 -32.28748 -31.98956 -31.84660 -31.33052 -30.90021 -30.15585 -28.34431 -26.83631 -24.59366 -24.30442 -22.80234 -22.11576 -21.23424 -20.16813 -19.09055 -18.06656 -17.35590 -16.64767 -16.39188 -15.79530 -15.55518 -15.44444 -15.16884 -14.64967 -14.56216 -14.42488 -14.28923 -13.93420 -13.79211 -13.68802 -13.44833 -13.34008 -12.94961 -12.77397 -12.68589 -12.65865 -12.56001 -12.13203 -11.95748 -11.74485 -11.09693 -11.06015 -10.81354 -10.41185 -10.07945 -9.97576 -9.87339 -9.02797 -8.94611 -8.61041 -8.47517 -7.72369 -7.57918 -7.50543 -5.33826 -1.73543 1.71577 2.59483 2.83830 3.10905 3.18090 3.25043 3.38257 3.46497 3.59455 3.70809 3.92288 4.06525 4.26103 4.40268 4.56115 4.61668 4.71766 4.75278 4.79020 4.88482 4.98744 5.07285 5.16191 5.20155 5.30398 5.38536 5.43093 5.49964 5.52558 5.63611 5.75292 5.86141 6.03252 6.18600 6.27980 6.55609 7.04729 7.19808 7.46486 7.47898 7.66724 7.96487 8.60933 10.36706 10.86399 Molecular weight = 309.16amu Principal moments of inertia in cm(-1) A = 0.027235 B = 0.002971 C = 0.002882 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1027.841912 B = 9420.824312 C = 9712.287616 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.677 6.677 2 C 0.560 3.440 3 O -0.671 6.671 4 C -0.009 4.009 5 N -0.235 5.235 6 N -0.397 5.397 7 C -0.073 4.073 8 C 0.602 3.398 9 O -0.521 6.521 10 N -0.612 5.612 11 C 0.096 3.904 12 C -0.117 4.117 13 C -0.076 4.076 14 C -0.119 4.119 15 C -0.169 4.169 16 C 0.388 3.612 17 O -0.743 6.743 18 O -0.707 6.707 19 C -0.096 4.096 20 C -0.113 4.113 21 C 0.114 3.886 22 C -0.117 4.117 23 H 0.434 0.566 24 H 0.074 0.926 25 H 0.093 0.907 26 H 0.078 0.922 27 H 0.081 0.919 28 H 0.093 0.907 29 H 0.089 0.911 30 H 0.140 0.860 31 H 0.137 0.863 32 H 0.136 0.864 33 H 0.326 0.674 34 H 0.327 0.673 35 H 0.098 0.902 36 H 0.098 0.902 37 H 0.081 0.919 38 H 0.078 0.922 39 H 0.071 0.929 40 H 0.099 0.901 41 H 0.161 0.839 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.333 -22.392 -12.113 27.475 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 -0.590 6.590 2 C 0.391 3.609 3 O -0.584 6.584 4 C -0.170 4.170 5 N -0.072 5.072 6 N -0.116 5.116 7 C -0.199 4.199 8 C 0.390 3.610 9 O -0.395 6.395 10 N -0.347 5.347 11 C -0.027 4.027 12 C -0.155 4.155 13 C -0.077 4.077 14 C -0.156 4.156 15 C -0.187 4.187 16 C 0.346 3.654 17 O -0.573 6.573 18 O -0.537 6.537 19 C -0.134 4.134 20 C -0.151 4.151 21 C -0.008 4.008 22 C -0.146 4.146 23 H 0.278 0.722 24 H 0.092 0.908 25 H 0.111 0.889 26 H 0.096 0.904 27 H 0.100 0.900 28 H 0.111 0.889 29 H 0.108 0.892 30 H 0.158 0.842 31 H 0.155 0.845 32 H 0.154 0.846 33 H 0.160 0.840 34 H 0.161 0.839 35 H 0.116 0.884 36 H 0.117 0.883 37 H 0.099 0.901 38 H 0.096 0.904 39 H 0.089 0.911 40 H 0.117 0.883 41 H 0.178 0.822 Dipole moment (debyes) X Y Z Total from point charges 9.626 -20.633 -12.322 25.889 hybrid contribution 1.237 -2.338 0.547 2.701 sum 10.863 -22.971 -11.775 28.006 Atomic orbital electron populations 1.90772 1.16302 1.89382 1.62566 1.15757 0.85258 0.82782 0.77066 1.90760 1.73944 1.32555 1.61141 1.25722 0.88616 1.00132 1.02517 1.73841 1.18600 0.97316 1.17404 1.44160 1.07762 1.03804 1.55902 1.20974 0.89317 0.91623 1.17945 1.17211 0.80245 0.84669 0.78906 1.90810 1.35895 1.70736 1.42019 1.47970 1.38082 1.06851 1.41824 1.21929 0.93366 0.98325 0.89068 1.21842 1.03711 0.93103 0.96866 1.21540 0.96209 0.95606 0.94306 1.23199 0.96018 0.95373 1.01021 1.24007 0.94083 1.00923 0.99674 1.32023 0.74579 0.69167 0.89671 1.93414 1.69300 1.58231 1.36382 1.93442 1.67331 1.55390 1.37575 1.23302 0.96327 0.95255 0.98468 1.21746 0.99029 0.99980 0.94336 1.21581 1.03308 0.78770 0.97128 1.22114 0.99036 0.91085 1.02375 0.72217 0.90818 0.88923 0.90370 0.90013 0.88857 0.89225 0.84195 0.84544 0.84569 0.84011 0.83930 0.88399 0.88315 0.90062 0.90373 0.91057 0.88292 0.82182 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 -0.68 -24.12 17.81 -20.55 -0.37 -24.49 16 2 C 0.56 18.82 8.06 34.47 0.28 19.10 16 3 O -0.67 -24.39 17.99 -20.55 -0.37 -24.76 16 4 C -0.01 -0.24 7.10 -82.96 -0.59 -0.83 16 5 N -0.23 -5.49 12.20 33.30 0.41 -5.08 16 6 N -0.40 -6.83 5.52 33.26 0.18 -6.65 16 7 C -0.07 -1.33 5.90 -82.47 -0.49 -1.81 16 8 C 0.60 9.34 7.61 -12.61 -0.10 9.24 16 9 O -0.52 -9.69 16.48 5.26 0.09 -9.60 16 10 N -0.61 -6.37 2.94 -174.03 -0.51 -6.88 16 11 C 0.10 0.74 5.53 -3.68 -0.02 0.72 16 12 C -0.12 -0.59 5.25 -26.70 -0.14 -0.73 16 13 C -0.08 -0.26 0.75 -154.33 -0.12 -0.38 16 14 C -0.12 -0.40 6.35 -26.09 -0.17 -0.56 16 15 C -0.17 -0.32 3.12 -89.74 -0.28 -0.60 16 16 C 0.39 0.79 9.38 37.16 0.35 1.14 16 17 O -0.74 -10.91 17.78 -57.73 -1.03 -11.94 16 18 O -0.71 -9.33 17.00 -57.73 -0.98 -10.31 16 19 C -0.10 -0.04 6.79 -26.07 -0.18 -0.22 16 20 C -0.11 -0.59 5.19 -26.70 -0.14 -0.73 16 21 C 0.11 0.93 6.30 -3.66 -0.02 0.91 16 22 C -0.12 -2.67 10.73 -38.98 -0.42 -3.09 16 23 H 0.43 5.35 7.88 -190.44 -1.50 3.85 16 24 H 0.07 0.42 8.07 -51.93 -0.42 0.00 16 25 H 0.09 0.92 4.97 -51.93 -0.26 0.66 16 26 H 0.08 0.52 8.14 -51.93 -0.42 0.09 16 27 H 0.08 0.25 8.12 -51.93 -0.42 -0.17 16 28 H 0.09 0.21 7.83 -51.93 -0.41 -0.20 16 29 H 0.09 0.51 7.35 -51.93 -0.38 0.13 16 30 H 0.14 0.45 7.60 -51.93 -0.39 0.06 16 31 H 0.14 -0.16 8.14 -51.93 -0.42 -0.58 16 32 H 0.14 -0.18 7.84 -51.93 -0.41 -0.59 16 33 H 0.33 4.26 8.90 45.56 0.41 4.67 16 34 H 0.33 3.99 8.90 45.56 0.41 4.39 16 35 H 0.10 0.01 8.09 -51.93 -0.42 -0.41 16 36 H 0.10 -0.14 8.05 -51.93 -0.42 -0.56 16 37 H 0.08 0.32 7.30 -51.93 -0.38 -0.06 16 38 H 0.08 0.49 8.14 -51.93 -0.42 0.07 16 39 H 0.07 0.50 7.44 -51.93 -0.39 0.11 16 40 H 0.10 0.99 6.98 -51.93 -0.36 0.63 16 41 H 0.16 3.60 8.06 -52.49 -0.42 3.18 16 LS Contribution 343.59 15.07 5.18 5.18 Total: -1.00 -50.66 343.59 -6.46 -57.12 By element: Atomic # 1 Polarization: 22.30 SS G_CDS: -7.03 Total: 15.26 kcal Atomic # 6 Polarization: 24.18 SS G_CDS: -2.02 Total: 22.16 kcal Atomic # 7 Polarization: -18.69 SS G_CDS: 0.08 Total: -18.61 kcal Atomic # 8 Polarization: -78.45 SS G_CDS: -2.66 Total: -81.11 kcal Total LS contribution 5.18 Total: 5.18 kcal Total: -50.66 -6.46 -57.12 kcal The number of atoms in the molecule is 41 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. REAL300009850824.mol2 42 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 80.216 kcal (2) G-P(sol) polarization free energy of solvation -50.663 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 29.553 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.460 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -57.123 kcal (6) G-S(sol) free energy of system = (1) + (5) 23.093 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 0.99 seconds