Wall clock time and date at job start Mon Jan 13 2020 22:33:52 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 1.21922 * 1 3 3 O 1.21920 * 120.00405 * 2 1 4 4 C 1.50703 * 120.00088 * 179.97438 * 2 1 3 5 5 H 1.09001 * 112.84765 * 8.80810 * 4 2 1 6 6 C 1.53777 * 113.61707 * 237.50283 * 4 2 1 7 7 C 1.53951 * 87.11193 * 220.08682 * 6 4 2 8 8 C 1.53778 * 113.61442 * 140.00212 * 4 2 1 9 9 H 1.08999 * 113.61394 * 25.35011 * 8 4 2 10 10 C 1.50705 * 113.61480 * 254.53287 * 8 4 2 11 11 O 1.21279 * 120.00034 * 1.52877 * 10 8 4 12 12 N 1.34774 * 119.99718 * 181.53398 * 10 8 4 13 13 C 1.46885 * 120.49594 * 180.02562 * 12 10 8 14 14 C 1.53316 * 108.77334 * 235.50712 * 13 12 10 15 15 C 1.52754 * 109.14373 * 307.48035 * 14 13 12 16 16 C 1.53403 * 113.51788 * 286.52013 * 15 14 13 17 17 C 1.53847 * 86.97977 * 220.21153 * 16 15 14 18 18 C 1.53008 * 113.60263 * 139.72819 * 17 16 15 19 Xx 1.56997 * 109.47054 * 87.43927 * 18 17 16 20 19 O 1.42001 * 120.00303 * 0.02562 * 19 18 17 21 20 O 1.41999 * 120.00269 * 179.97438 * 19 18 17 22 21 C 1.53425 * 113.47953 * 188.69545 * 15 14 13 23 22 C 1.52748 * 113.01895 * 57.64779 * 15 14 13 24 23 C 1.46884 * 120.49928 * 359.97028 * 12 10 8 25 24 H 1.09003 * 113.61516 * 334.56746 * 6 4 2 26 25 H 1.09006 * 113.61340 * 105.38309 * 6 4 2 27 26 H 1.08995 * 113.61594 * 270.84205 * 7 6 4 28 27 H 1.08995 * 113.66665 * 139.88747 * 7 6 4 29 28 H 1.08998 * 109.59306 * 115.71572 * 13 12 10 30 29 H 1.09007 * 109.58771 * 355.28886 * 13 12 10 31 30 H 1.08996 * 109.52288 * 67.37991 * 14 13 12 32 31 H 1.09000 * 109.52444 * 187.51159 * 14 13 12 33 32 H 1.08994 * 113.63393 * 334.73889 * 16 15 14 34 33 H 1.09001 * 113.62841 * 105.69207 * 16 15 14 35 34 H 1.08994 * 113.61113 * 270.59464 * 17 16 15 36 35 H 1.09000 * 109.47491 * 207.44537 * 18 17 16 37 36 H 1.09005 * 109.47125 * 327.44236 * 18 17 16 38 37 H 0.96695 * 114.00318 * 179.97438 * 20 19 18 39 38 H 0.96699 * 114.00346 * 180.02562 * 21 19 18 40 39 H 1.08997 * 113.62935 * 254.34266 * 22 15 14 41 40 H 1.08998 * 113.63284 * 25.30533 * 22 15 14 42 41 H 1.08999 * 109.52763 * 62.25604 * 23 15 14 43 42 H 1.09005 * 109.52427 * 182.44728 * 23 15 14 44 43 H 1.09000 * 109.58666 * 4.70458 * 24 12 10 45 44 H 1.08999 * 109.70926 * 244.34601 * 24 12 10 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 1.8289 1.0558 0.0000 4 6 1.9728 -1.3051 0.0006 5 1 1.3247 -2.1680 -0.1528 6 6 2.9364 -1.4596 1.1890 7 6 3.9306 -2.0947 0.1999 8 6 3.2155 -1.2993 -0.9051 9 1 3.6328 -0.3055 -1.0675 10 6 3.0335 -2.0738 -2.1850 11 8 1.9694 -2.6026 -2.4276 12 7 4.0533 -2.1790 -3.0598 13 6 3.8877 -2.9307 -4.3108 14 6 4.9776 -4.0063 -4.3880 15 6 6.3419 -3.3532 -4.1741 16 6 6.8211 -2.5289 -5.3758 17 6 8.2227 -3.1039 -5.1079 18 6 8.9861 -3.4754 -6.3808 19 8 9.6842 -0.9867 -6.2083 20 8 10.5538 -2.3157 -8.0862 21 6 7.5206 -4.2988 -4.4398 22 6 6.4460 -2.6093 -2.8441 23 6 5.3465 -1.5425 -2.7772 24 1 3.2782 -0.5098 1.6003 25 1 2.5786 -2.1481 1.9546 26 1 3.8196 -3.1745 0.1021 27 1 4.9639 -1.7872 0.3602 28 1 3.9820 -2.2533 -5.1595 29 1 2.9058 -3.4039 -4.3256 30 1 4.8065 -4.7545 -3.6141 31 1 4.9503 -4.4828 -5.3679 32 1 6.3914 -2.8493 -6.3248 33 1 6.7539 -1.4519 -5.2215 34 1 8.8159 -2.5044 -4.4175 35 1 9.6927 -4.2755 -6.1604 36 1 8.2818 -3.8120 -7.1417 37 1 10.1978 -0.2719 -6.6087 38 1 10.9960 -1.4917 -8.3322 39 1 8.0158 -4.6452 -3.5328 40 1 7.2842 -5.1084 -5.1302 41 1 6.3210 -3.3138 -2.0218 42 1 7.4227 -2.1309 -2.7698 43 1 5.3263 -1.1004 -1.7811 44 1 5.5441 -0.7670 -3.5172 There are 59 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 59 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 REAL300009850819.mol2 45 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 22:33:52 Heat of formation + Delta-G solvation = -43.587347 kcal Electronic energy + Delta-G solvation = -27272.203283 eV Core-core repulsion = 23232.120333 eV Total energy + Delta-G solvation = -4040.082950 eV No. of doubly occupied orbitals = 59 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 297.181 amu Computer time = 2.64 seconds Orbital eigenvalues (eV) -41.39788 -39.85006 -37.76127 -36.05634 -35.53634 -32.26669 -32.02513 -31.79436 -31.44867 -31.24440 -28.36259 -26.74964 -26.28615 -25.48699 -23.69731 -23.57555 -21.27086 -20.20324 -19.35435 -18.08863 -17.72461 -16.76478 -16.32268 -15.96481 -15.37717 -15.13561 -14.91330 -14.66498 -14.45221 -14.22240 -14.16300 -13.80409 -13.58885 -13.34904 -13.18042 -12.98938 -12.90969 -12.48301 -12.36247 -12.24505 -12.02411 -11.84908 -11.71785 -11.51713 -11.05499 -10.91312 -10.87211 -10.73673 -10.54231 -10.12466 -9.99284 -9.88783 -9.70943 -9.10233 -8.87335 -8.53158 -7.51484 -7.39427 -6.86673 -5.24920 -1.63065 3.01940 3.13681 3.24062 3.36086 3.52821 3.70268 3.82637 4.06553 4.19390 4.50401 4.67803 4.80645 4.85737 4.88993 4.97491 5.04217 5.06015 5.07370 5.17801 5.25042 5.33258 5.36231 5.38432 5.44002 5.54841 5.60539 5.66141 5.71562 5.77470 5.88880 5.95643 6.03266 6.31829 6.37785 6.51412 6.63588 6.69751 6.81277 7.03500 7.30184 7.57362 7.59699 7.75811 8.57645 10.68372 11.08960 Molecular weight = 297.18amu Principal moments of inertia in cm(-1) A = 0.025820 B = 0.003491 C = 0.003393 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1084.188579 B = 8018.869637 C = 8250.488886 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.697 6.697 2 C 0.502 3.498 3 O -0.701 6.701 4 C -0.153 4.153 5 H 0.090 0.910 6 C -0.120 4.120 7 C -0.120 4.120 8 C -0.117 4.117 9 H 0.118 0.882 10 C 0.529 3.471 11 O -0.532 6.532 12 N -0.618 5.618 13 C 0.111 3.889 14 C -0.115 4.115 15 C -0.074 4.074 16 C -0.124 4.124 17 C -0.169 4.169 18 C 0.386 3.614 19 O -0.706 6.706 20 O -0.743 6.743 21 C -0.096 4.096 22 C -0.113 4.113 23 C 0.109 3.891 24 H 0.085 0.915 25 H 0.061 0.939 26 H 0.074 0.926 27 H 0.067 0.933 28 H 0.064 0.936 29 H 0.093 0.907 30 H 0.072 0.928 31 H 0.075 0.925 32 H 0.092 0.908 33 H 0.090 0.910 34 H 0.145 0.855 35 H 0.135 0.865 36 H 0.136 0.864 37 H 0.327 0.673 38 H 0.326 0.674 39 H 0.096 0.904 40 H 0.096 0.904 41 H 0.076 0.924 42 H 0.080 0.920 43 H 0.095 0.905 44 H 0.069 0.931 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 19.337 -16.085 -9.688 26.954 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 -0.613 6.613 2 C 0.337 3.663 3 O -0.618 6.618 4 C -0.174 4.174 5 H 0.108 0.892 6 C -0.157 4.157 7 C -0.157 4.157 8 C -0.138 4.138 9 H 0.136 0.864 10 C 0.318 3.682 11 O -0.408 6.408 12 N -0.353 5.353 13 C -0.012 4.012 14 C -0.154 4.154 15 C -0.074 4.074 16 C -0.161 4.161 17 C -0.187 4.187 18 C 0.343 3.657 19 O -0.536 6.536 20 O -0.574 6.574 21 C -0.133 4.133 22 C -0.151 4.151 23 C -0.015 4.015 24 H 0.104 0.896 25 H 0.079 0.921 26 H 0.093 0.907 27 H 0.085 0.915 28 H 0.083 0.917 29 H 0.112 0.888 30 H 0.090 0.910 31 H 0.094 0.906 32 H 0.110 0.890 33 H 0.108 0.892 34 H 0.162 0.838 35 H 0.153 0.847 36 H 0.154 0.846 37 H 0.161 0.839 38 H 0.160 0.840 39 H 0.115 0.885 40 H 0.115 0.885 41 H 0.095 0.905 42 H 0.098 0.902 43 H 0.113 0.887 44 H 0.087 0.913 Dipole moment (debyes) X Y Z Total from point charges 17.748 -17.247 -9.293 26.435 hybrid contribution 1.288 1.119 -0.821 1.894 sum 19.036 -16.129 -10.114 26.922 Atomic orbital electron populations 1.90609 1.18331 1.90580 1.61794 1.17994 0.86123 0.85982 0.76176 1.90577 1.74028 1.34251 1.62903 1.23717 0.95296 1.04990 0.93444 0.89198 1.22659 0.96445 1.00563 0.96063 1.22848 0.98097 0.98819 0.95965 1.22655 1.01324 0.99655 0.90132 0.86381 1.20986 0.82744 0.79708 0.84726 1.90655 1.26113 1.47385 1.76612 1.48087 1.12758 1.54029 1.20404 1.21473 0.99853 0.93525 0.86381 1.21852 0.93027 0.98142 1.02340 1.21505 0.93977 0.95724 0.96164 1.23235 0.91924 1.02541 0.98382 1.24049 0.96886 1.01499 0.96262 1.31989 0.85656 0.55318 0.92715 1.93451 1.72445 1.34937 1.52738 1.93412 1.74606 1.30479 1.58890 1.23305 0.95150 0.94446 1.00439 1.21764 0.99454 0.98414 0.95478 1.21695 0.82042 0.94557 1.03160 0.89608 0.92067 0.90696 0.91483 0.91738 0.88848 0.90960 0.90629 0.88968 0.89156 0.83756 0.84714 0.84612 0.83899 0.84021 0.88550 0.88549 0.90531 0.90191 0.88661 0.91275 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 18. 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 -0.70 -26.65 18.00 -20.23 -0.36 -27.02 16 2 C 0.50 17.13 7.38 36.01 0.27 17.40 16 3 O -0.70 -25.10 17.17 -20.23 -0.35 -25.45 16 4 C -0.15 -4.02 3.52 -90.96 -0.32 -4.34 16 5 H 0.09 2.45 7.45 -51.93 -0.39 2.06 16 6 C -0.12 -2.48 7.61 -25.83 -0.20 -2.68 16 7 C -0.12 -1.97 7.18 -25.83 -0.19 -2.16 16 8 C -0.12 -2.44 2.21 -90.96 -0.20 -2.64 16 9 H 0.12 2.59 6.97 -51.93 -0.36 2.23 16 10 C 0.53 10.43 7.22 -10.98 -0.08 10.35 16 11 O -0.53 -12.66 15.30 5.56 0.09 -12.58 16 12 N -0.62 -8.68 2.94 -172.66 -0.51 -9.19 16 13 C 0.11 1.24 6.30 -3.67 -0.02 1.22 16 14 C -0.12 -0.77 5.25 -26.69 -0.14 -0.91 16 15 C -0.07 -0.37 0.75 -154.34 -0.12 -0.49 16 16 C -0.12 -0.63 6.42 -26.08 -0.17 -0.80 16 17 C -0.17 -0.56 2.96 -89.74 -0.27 -0.83 16 18 C 0.39 1.18 9.53 37.16 0.35 1.54 16 19 O -0.71 -10.22 16.53 -57.73 -0.95 -11.17 16 20 O -0.74 -11.61 17.78 -57.73 -1.03 -12.63 16 21 C -0.10 -0.15 6.79 -26.07 -0.18 -0.32 16 22 C -0.11 -0.78 5.19 -26.68 -0.14 -0.92 16 23 C 0.11 1.17 6.17 -3.65 -0.02 1.15 16 24 H 0.09 1.86 8.00 -51.93 -0.42 1.44 16 25 H 0.06 1.14 8.14 -51.93 -0.42 0.72 16 26 H 0.07 1.14 8.09 -51.93 -0.42 0.72 16 27 H 0.07 0.89 7.91 -51.93 -0.41 0.48 16 28 H 0.06 0.66 8.06 -51.93 -0.42 0.24 16 29 H 0.09 1.27 6.98 -51.92 -0.36 0.90 16 30 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 31 H 0.08 0.33 8.12 -51.93 -0.42 -0.09 16 32 H 0.09 0.35 7.83 -51.93 -0.41 -0.06 16 33 H 0.09 0.70 7.35 -51.93 -0.38 0.32 16 34 H 0.14 0.76 7.18 -51.93 -0.37 0.38 16 35 H 0.13 -0.10 8.14 -51.93 -0.42 -0.52 16 36 H 0.14 -0.01 7.84 -51.93 -0.41 -0.42 16 37 H 0.33 4.39 8.90 45.56 0.41 4.80 16 38 H 0.33 4.56 8.90 45.56 0.41 4.97 16 39 H 0.10 0.10 8.09 -51.93 -0.42 -0.32 16 40 H 0.10 -0.06 8.05 -51.93 -0.42 -0.48 16 41 H 0.08 0.54 8.14 -51.93 -0.42 0.12 16 42 H 0.08 0.46 7.30 -51.93 -0.38 0.08 16 43 H 0.10 1.11 5.35 -51.93 -0.28 0.83 16 44 H 0.07 0.72 7.44 -51.93 -0.39 0.33 16 LS Contribution 350.62 15.07 5.28 5.28 Total: -1.00 -51.55 350.62 -6.77 -58.33 By element: Atomic # 1 Polarization: 26.40 SS G_CDS: -7.53 Total: 18.87 kcal Atomic # 6 Polarization: 16.98 SS G_CDS: -1.41 Total: 15.56 kcal Atomic # 7 Polarization: -8.68 SS G_CDS: -0.51 Total: -9.19 kcal Atomic # 8 Polarization: -86.24 SS G_CDS: -2.61 Total: -88.85 kcal Total LS contribution 5.28 Total: 5.28 kcal Total: -51.55 -6.77 -58.33 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. REAL300009850819.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 14.739 kcal (2) G-P(sol) polarization free energy of solvation -51.553 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -36.814 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.774 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -58.327 kcal (6) G-S(sol) free energy of system = (1) + (5) -43.587 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.64 seconds