Wall clock time and date at job start Tue Jan 14 2020 11:18:51 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 1.21925 * 1 3 3 O 1.21921 * 120.00253 * 2 1 4 4 C 1.50703 * 119.99879 * 179.97438 * 2 1 3 5 5 H 1.09005 * 109.52248 * 19.92017 * 4 2 1 6 6 C 1.53034 * 109.49854 * 140.00230 * 4 2 1 7 7 C 1.53042 * 109.53072 * 181.31009 * 6 4 2 8 8 C 1.53188 * 109.31033 * 298.64156 * 7 6 4 9 9 N 1.46931 * 108.77541 * 54.63315 * 8 7 6 10 10 C 1.34777 * 120.63182 * 126.41293 * 9 8 7 11 11 O 1.21582 * 120.00069 * 174.96818 * 10 9 8 12 12 N 1.34782 * 119.99662 * 354.97003 * 10 9 8 13 13 C 1.39188 * 119.99368 * 184.82384 * 12 10 9 14 14 C 1.35159 * 120.01584 * 327.65928 * 13 12 10 15 15 C 1.40125 * 122.28414 * 180.02562 * 14 13 12 16 16 C 1.34672 * 122.50318 * 359.97438 * 15 14 13 17 17 C 1.47647 * 120.35433 * 359.97438 * 16 15 14 18 18 C 1.48117 * 117.49898 * 359.73072 * 17 16 15 19 19 N 1.32253 * 116.67520 * 180.30288 * 18 17 16 20 Xx 1.67112 * 100.49923 * 0.25610 * 19 18 17 21 20 N 1.32728 * 125.97027 * 180.02562 * 17 16 15 22 21 C 1.46918 * 118.73849 * 306.39019 * 9 8 7 23 22 H 1.08996 * 109.46267 * 61.29683 * 6 4 2 24 23 H 1.09002 * 109.45848 * 301.32206 * 6 4 2 25 24 H 1.09000 * 109.49480 * 58.58620 * 7 6 4 26 25 H 1.08995 * 109.50324 * 178.65706 * 7 6 4 27 26 H 1.09002 * 109.58603 * 174.41452 * 8 7 6 28 27 H 1.09002 * 109.58798 * 294.84735 * 8 7 6 29 28 H 0.96999 * 120.00287 * 4.82211 * 12 10 9 30 29 H 1.07997 * 118.85523 * 0.02562 * 14 13 12 31 30 H 1.07998 * 118.74379 * 179.97438 * 15 14 13 32 31 H 1.07998 * 119.82544 * 179.97438 * 16 15 14 33 32 H 1.09005 * 109.59017 * 173.39556 * 22 9 8 34 33 H 1.09000 * 109.58826 * 293.82150 * 22 9 8 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 1 1.3184 -2.1037 -0.3491 6 6 3.1852 -1.1954 -0.9267 7 6 3.9325 -2.5307 -0.9520 8 6 4.4307 -2.8592 0.4589 9 7 3.2894 -2.8238 1.3836 10 6 3.0193 -3.8757 2.1817 11 8 2.1294 -3.8002 3.0067 12 7 3.7358 -5.0113 2.0653 13 6 3.3928 -6.1307 2.8181 14 6 2.8582 -5.9790 4.0502 15 6 2.4962 -7.0721 4.8487 16 6 2.6548 -8.3471 4.4451 17 6 3.2279 -8.6436 3.1172 18 6 3.6072 -7.4939 2.2638 19 7 4.1131 -7.7780 1.0754 20 7 3.4324 -9.8524 2.6085 21 6 2.4486 -1.6196 1.4221 22 1 3.8514 -0.4134 -0.5624 23 1 2.8507 -0.9474 -1.9340 24 1 3.2597 -3.3177 -1.2926 25 1 4.7822 -2.4594 -1.6309 26 1 4.8764 -3.8539 0.4666 27 1 5.1724 -2.1217 0.7655 28 1 4.4904 -5.0486 1.4569 29 1 2.7048 -4.9807 4.4325 30 1 2.0740 -6.8849 5.8250 31 1 2.3611 -9.1571 5.0963 32 1 1.5865 -1.7962 2.0653 33 1 3.0287 -0.7810 1.8072 RHF calculation, no. of doubly occupied orbitals= 52 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 REAL300013458619.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Tue Jan 14 2020 11:18:51 Heat of formation + Delta-G solvation = 59.439571 kcal Electronic energy + Delta-G solvation = -22530.388164 eV Core-core repulsion = 18903.223481 eV Total energy + Delta-G solvation = -3627.164682 eV No. of doubly occupied orbitals = 52 Molecular weight (most abundant/longest-lived isotopes) = 273.113 amu Computer time = 3.75 seconds Orbital eigenvalues (eV) -41.07395 -39.10768 -37.87823 -36.34021 -35.36212 -34.37785 -32.76715 -32.18604 -31.75442 -30.56398 -28.72896 -25.91350 -25.07032 -23.54150 -22.06968 -21.32436 -20.67319 -19.39092 -18.42054 -17.69695 -16.96647 -16.19994 -15.93621 -15.48095 -15.13555 -14.50354 -14.34678 -14.13079 -14.00845 -13.82987 -13.57724 -13.25104 -12.94120 -12.80107 -12.51490 -12.25785 -12.18060 -12.12091 -11.59752 -11.13265 -10.98568 -10.76462 -10.33215 -10.25252 -9.98910 -9.87712 -8.59733 -8.26322 -8.05772 -7.66138 -7.54359 -7.04337 -1.95189 -0.51446 1.37478 1.65838 2.24020 2.87960 3.22799 3.42199 3.66250 4.11633 4.27576 4.72526 4.77661 4.85244 5.08346 5.11307 5.25499 5.37816 5.56102 5.59309 5.63210 5.73036 5.86223 5.92041 6.03207 6.06230 6.13802 6.17466 6.27040 6.29811 6.42568 6.58938 6.59748 6.70397 6.94669 6.98897 7.08902 7.66762 8.31380 10.51955 10.91036 Molecular weight = 273.11amu Principal moments of inertia in cm(-1) A = 0.030265 B = 0.004844 C = 0.004462 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 924.934518 B = 5779.067935 C = 6273.828926 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.695 6.695 2 C 0.501 3.499 3 O -0.693 6.693 4 C -0.168 4.168 5 H 0.064 0.936 6 C -0.096 4.096 7 C -0.136 4.136 8 C 0.109 3.891 9 N -0.610 5.610 10 C 0.705 3.295 11 O -0.561 6.561 12 N -0.670 5.670 13 C 0.231 3.769 14 C -0.140 4.140 15 C -0.014 4.014 16 C -0.118 4.118 17 C 0.190 3.810 18 C 0.150 3.850 19 N -0.370 5.370 20 N -0.307 5.307 21 C 0.149 3.851 22 H 0.071 0.929 23 H 0.059 0.941 24 H 0.062 0.938 25 H 0.072 0.928 26 H 0.067 0.933 27 H 0.078 0.922 28 H 0.411 0.589 29 H 0.172 0.828 30 H 0.153 0.847 31 H 0.164 0.836 32 H 0.093 0.907 33 H 0.074 0.926 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 9.995 -16.180 10.112 21.539 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 -0.610 6.610 2 C 0.335 3.665 3 O -0.609 6.609 4 C -0.190 4.190 5 H 0.083 0.917 6 C -0.134 4.134 7 C -0.174 4.174 8 C -0.014 4.014 9 N -0.345 5.345 10 C 0.408 3.592 11 O -0.437 6.437 12 N -0.318 5.318 13 C 0.125 3.875 14 C -0.167 4.167 15 C -0.038 4.038 16 C -0.144 4.144 17 C -0.041 4.041 18 C -0.085 4.085 19 N -0.126 5.126 20 N -0.063 5.063 21 C 0.028 3.972 22 H 0.090 0.910 23 H 0.078 0.922 24 H 0.081 0.919 25 H 0.091 0.909 26 H 0.085 0.915 27 H 0.096 0.904 28 H 0.251 0.749 29 H 0.189 0.811 30 H 0.171 0.829 31 H 0.181 0.819 32 H 0.111 0.889 33 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 9.979 -17.371 8.599 21.801 hybrid contribution 0.326 -0.028 -0.048 0.331 sum 10.306 -17.399 8.552 21.956 Atomic orbital electron populations 1.90650 1.18034 1.90292 1.62067 1.17983 0.86076 0.85830 0.76588 1.90622 1.73941 1.34095 1.62199 1.22808 0.97897 1.04293 0.94028 0.91729 1.21266 0.96910 0.95150 1.00030 1.21987 1.00618 0.99721 0.95082 1.21735 0.88224 1.00939 0.90482 1.47618 1.31354 1.16007 1.39569 1.15743 0.81454 0.79748 0.82299 1.90895 1.33729 1.81502 1.37563 1.42754 1.33628 1.09325 1.46088 1.17518 1.00830 0.79825 0.89301 1.21119 1.01595 1.02179 0.91804 1.20946 0.92115 0.91085 0.99617 1.21706 1.04123 0.98815 0.89751 1.26385 0.89885 0.92575 0.95215 1.25070 0.98550 0.89683 0.95161 1.87837 1.01273 1.21287 1.02247 1.87961 1.20428 1.01689 0.96241 1.21521 0.94125 0.83238 0.98290 0.91025 0.92206 0.91901 0.90919 0.91524 0.90370 0.74930 0.81083 0.82943 0.81891 0.88858 0.90803 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 87. 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 -24.98 18.00 -20.23 -0.36 -25.34 16 2 C 0.50 16.04 7.00 36.01 0.25 16.29 16 3 O -0.69 -23.79 17.31 -20.23 -0.35 -24.14 16 4 C -0.17 -4.07 2.73 -91.67 -0.25 -4.32 16 5 H 0.06 1.59 8.14 -51.93 -0.42 1.17 16 6 C -0.10 -1.91 4.87 -26.69 -0.13 -2.04 16 7 C -0.14 -1.98 6.08 -26.61 -0.16 -2.14 16 8 C 0.11 1.41 6.43 -3.71 -0.02 1.39 16 9 N -0.61 -9.98 2.97 -178.51 -0.53 -10.51 16 10 C 0.71 11.09 8.13 -86.91 -0.71 10.38 16 11 O -0.56 -10.13 13.00 5.29 0.07 -10.06 16 12 N -0.67 -8.30 5.25 -12.63 -0.07 -8.36 16 13 C 0.23 2.66 6.56 -81.29 -0.53 2.13 16 14 C -0.14 -1.35 8.58 -39.97 -0.34 -1.69 16 15 C -0.01 -0.09 9.83 -40.14 -0.39 -0.48 16 16 C -0.12 -0.78 10.27 -37.00 -0.38 -1.16 16 17 C 0.19 2.07 7.36 -79.59 -0.59 1.48 16 18 C 0.15 1.87 7.34 -79.30 -0.58 1.29 16 19 N -0.37 -5.43 19.00 35.14 0.67 -4.76 16 20 N -0.31 -4.00 19.04 34.97 0.67 -3.34 16 21 C 0.15 3.12 5.68 -3.73 -0.02 3.10 16 22 H 0.07 1.47 7.92 -51.93 -0.41 1.06 16 23 H 0.06 1.23 8.14 -51.93 -0.42 0.81 16 24 H 0.06 0.95 8.14 -51.93 -0.42 0.52 16 25 H 0.07 0.86 8.14 -51.93 -0.42 0.44 16 26 H 0.07 0.66 5.56 -51.93 -0.29 0.37 16 27 H 0.08 0.91 8.14 -51.93 -0.42 0.49 16 28 H 0.41 4.38 6.28 -40.82 -0.26 4.12 16 29 H 0.17 1.88 5.81 -52.49 -0.30 1.57 16 30 H 0.15 0.42 8.06 -52.49 -0.42 -0.01 16 31 H 0.16 0.59 8.06 -52.49 -0.42 0.17 16 32 H 0.09 2.11 7.04 -51.93 -0.37 1.74 16 33 H 0.07 1.55 8.14 -51.93 -0.42 1.13 16 LS Contribution 283.01 15.07 4.26 4.26 Total: -1.00 -39.92 283.01 -4.51 -44.43 By element: Atomic # 1 Polarization: 18.60 SS G_CDS: -5.01 Total: 13.59 kcal Atomic # 6 Polarization: 28.09 SS G_CDS: -3.86 Total: 24.23 kcal Atomic # 7 Polarization: -27.71 SS G_CDS: 0.74 Total: -26.97 kcal Atomic # 8 Polarization: -58.89 SS G_CDS: -0.65 Total: -59.54 kcal Total LS contribution 4.26 Total: 4.26 kcal Total: -39.92 -4.51 -44.43 kcal The number of atoms in the molecule is 33 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. REAL300013458619.mol2 34 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 103.871 kcal (2) G-P(sol) polarization free energy of solvation -39.919 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 63.953 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -4.513 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -44.432 kcal (6) G-S(sol) free energy of system = (1) + (5) 59.440 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 3.75 seconds