Wall clock time and date at job start Mon Jan 13 2020 22:39:30 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 1.21921 * 1 3 3 O 1.21926 * 119.99696 * 2 1 4 4 C 1.50697 * 120.00192 * 180.02562 * 2 1 3 5 5 N 1.46499 * 109.46846 * 359.97438 * 4 2 1 6 6 C 1.35434 * 119.47048 * 90.00259 * 5 4 2 7 7 C 1.35755 * 121.23506 * 179.71638 * 6 5 4 8 8 C 1.39471 * 120.12603 * 0.28263 * 7 6 5 9 9 C 1.39340 * 118.96116 * 359.97438 * 8 7 6 10 10 C 1.47087 * 120.58435 * 180.02562 * 9 8 7 11 11 O 1.21647 * 120.00281 * 314.61596 * 10 9 8 12 12 N 1.34779 * 119.99658 * 134.61350 * 10 9 8 13 13 C 1.46925 * 120.63025 * 4.90146 * 12 10 9 14 14 C 1.52765 * 109.00529 * 233.58377 * 13 12 10 15 15 C 1.53042 * 109.37989 * 305.58083 * 14 13 12 16 16 C 1.53042 * 109.53328 * 61.24490 * 15 14 13 17 Xx 1.57002 * 109.49676 * 178.67855 * 16 15 14 18 17 O 1.41998 * 120.00016 * 179.83516 * 17 16 15 19 18 O 1.42001 * 120.00082 * 359.84307 * 17 16 15 20 19 C 1.46918 * 120.62890 * 185.17460 * 12 10 9 21 20 C 1.34659 * 119.47250 * 270.23834 * 5 4 2 22 21 O 1.21879 * 120.10378 * 0.02562 * 21 5 4 23 22 H 1.09006 * 109.46838 * 239.99766 * 4 2 1 24 23 H 1.09000 * 109.47129 * 119.99757 * 4 2 1 25 24 H 1.08006 * 119.38653 * 0.02562 * 6 5 4 26 25 H 1.07993 * 119.93838 * 180.25297 * 7 6 5 27 26 H 1.08005 * 120.51911 * 179.97438 * 8 7 6 28 27 H 1.09001 * 109.58794 * 353.41289 * 13 12 10 29 28 H 1.09000 * 109.59161 * 113.84026 * 13 12 10 30 29 H 1.09002 * 109.56121 * 185.55075 * 14 13 12 31 30 H 1.08992 * 109.36406 * 65.49487 * 14 13 12 32 31 H 1.08998 * 109.46217 * 301.22389 * 15 14 13 33 32 H 1.09001 * 109.44863 * 181.25072 * 15 14 13 34 33 H 1.09006 * 109.49886 * 58.58534 * 16 15 14 35 34 H 0.96700 * 113.99743 * 180.02562 * 18 17 16 36 35 H 0.96692 * 114.00087 * 179.97438 * 19 17 16 37 36 H 1.09005 * 109.58966 * 246.15770 * 20 12 10 38 37 H 1.09002 * 109.58990 * 6.58304 * 20 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 1.8288 1.0559 0.0000 4 6 1.9727 -1.3051 -0.0006 5 7 1.0207 -2.4185 -0.0005 6 6 0.5873 -2.9248 -1.1795 7 6 -0.2901 -3.9598 -1.2212 8 6 -0.7684 -4.5202 -0.0370 9 6 -0.3310 -4.0011 1.1799 10 6 -0.8119 -4.5652 2.4503 11 8 -1.9956 -4.8014 2.6016 12 7 0.0589 -4.8204 3.4469 13 6 1.4730 -4.4423 3.3204 14 6 2.3420 -5.6700 3.5872 15 6 1.9705 -6.2697 4.9454 16 6 0.5044 -6.7082 4.9273 17 8 -1.1821 -7.8376 6.5370 18 8 1.1136 -7.4544 7.3321 19 6 -0.3867 -5.4873 4.6778 20 6 0.5869 -2.9192 1.1719 21 8 0.9847 -2.4472 2.2228 22 1 2.5994 -1.3631 0.8894 23 1 2.5994 -1.3624 -0.8906 24 1 0.9503 -2.5003 -2.1040 25 1 -0.6187 -4.3498 -2.1731 26 1 -1.4669 -5.3435 -0.0627 27 1 1.6639 -4.0733 2.3126 28 1 1.7100 -3.6653 4.0471 29 1 3.3925 -5.3793 3.5930 30 1 2.1730 -6.4094 2.8045 31 1 2.1162 -5.5217 5.7247 32 1 2.6051 -7.1327 5.1469 33 1 0.3527 -7.4380 4.1318 34 1 -1.3150 -8.2171 7.4164 35 1 0.7920 -7.8653 8.1461 36 1 -0.3045 -4.7973 5.5176 37 1 -1.4225 -5.8077 4.5655 There are 57 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 57 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 REAL300009850834.mol2 38 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 22:39:30 Heat of formation + Delta-G solvation = -53.149454 kcal Electronic energy + Delta-G solvation = -26906.917090 eV Core-core repulsion = 22692.471969 eV Total energy + Delta-G solvation = -4214.445121 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 296.128 amu Computer time = 2.39 seconds Orbital eigenvalues (eV) -41.67016 -40.09455 -37.85672 -37.34391 -36.83254 -34.18742 -33.25100 -32.57458 -31.73757 -31.40886 -31.02202 -29.97601 -27.66245 -26.33440 -24.46935 -23.35592 -22.67555 -21.45394 -19.84189 -18.63241 -18.25108 -17.20787 -16.74147 -16.41589 -15.75777 -15.69950 -15.41298 -14.94166 -14.86034 -14.47968 -14.29939 -14.12077 -13.88370 -13.79174 -13.66115 -13.40610 -13.22780 -12.94376 -12.73274 -12.47356 -12.16201 -12.06876 -11.70479 -11.53299 -11.31365 -10.95699 -10.41229 -10.04556 -9.75145 -9.66272 -9.65081 -9.17137 -8.60673 -8.06930 -8.01846 -7.90613 -7.35349 -5.01879 -1.52866 0.61686 1.95632 2.48812 2.53548 2.89100 3.48401 3.60495 3.80718 3.82317 4.17797 4.31336 4.45191 4.66171 4.70413 4.73193 4.92364 4.98852 5.09343 5.16134 5.18503 5.21884 5.29442 5.42640 5.54492 5.76315 5.82675 5.89410 5.95357 6.00633 6.04669 6.12533 6.22334 6.58288 6.94584 7.24501 7.80626 7.91133 7.98263 8.15871 10.12620 10.46116 Molecular weight = 296.13amu Principal moments of inertia in cm(-1) A = 0.022431 B = 0.004692 C = 0.004348 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1247.983660 B = 5966.027840 C = 6438.180461 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.676 6.676 2 C 0.488 3.512 3 O -0.682 6.682 4 C 0.009 3.991 5 N -0.446 5.446 6 C 0.198 3.802 7 C -0.265 4.265 8 C 0.063 3.937 9 C -0.300 4.300 10 C 0.604 3.396 11 O -0.523 6.523 12 N -0.591 5.591 13 C 0.089 3.911 14 C -0.121 4.121 15 C -0.167 4.167 16 C 0.386 3.614 17 O -0.718 6.718 18 O -0.732 6.732 19 C 0.065 3.935 20 C 0.528 3.472 21 O -0.537 6.537 22 H 0.105 0.895 23 H 0.095 0.905 24 H 0.164 0.836 25 H 0.151 0.849 26 H 0.140 0.860 27 H 0.127 0.873 28 H 0.093 0.907 29 H 0.117 0.883 30 H 0.081 0.919 31 H 0.112 0.888 32 H 0.111 0.889 33 H 0.147 0.853 34 H 0.325 0.675 35 H 0.322 0.678 36 H 0.106 0.894 37 H 0.132 0.868 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 5.560 -16.351 -2.848 17.504 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 0.321 3.679 3 O -0.597 6.597 4 C -0.114 4.114 5 N -0.149 5.149 6 C 0.063 3.937 7 C -0.288 4.288 8 C 0.039 3.961 9 C -0.308 4.308 10 C 0.395 3.605 11 O -0.399 6.399 12 N -0.327 5.327 13 C -0.032 4.032 14 C -0.159 4.159 15 C -0.204 4.204 16 C 0.358 3.642 17 O -0.548 6.548 18 O -0.561 6.561 19 C -0.057 4.057 20 C 0.331 3.669 21 O -0.421 6.421 22 H 0.123 0.877 23 H 0.113 0.887 24 H 0.182 0.818 25 H 0.169 0.831 26 H 0.157 0.843 27 H 0.145 0.855 28 H 0.111 0.889 29 H 0.135 0.865 30 H 0.100 0.900 31 H 0.130 0.870 32 H 0.130 0.870 33 H 0.164 0.836 34 H 0.159 0.841 35 H 0.155 0.845 36 H 0.125 0.875 37 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges 5.370 -15.048 -3.416 16.339 hybrid contribution -0.243 -1.016 1.623 1.930 sum 5.126 -16.065 -1.794 16.958 Atomic orbital electron populations 1.90722 1.17232 1.89694 1.61364 1.18237 0.86729 0.85643 0.77275 1.90724 1.73913 1.32489 1.62581 1.23830 0.93285 0.89947 1.04362 1.45336 1.35700 1.27616 1.06244 1.22273 0.90891 0.90349 0.90203 1.20456 1.06233 1.02804 0.99279 1.21714 0.89878 0.94152 0.90361 1.20377 1.10962 1.05689 0.93773 1.17618 0.84777 0.76179 0.81896 1.90829 1.15514 1.52814 1.80696 1.48140 1.11153 1.57724 1.15716 1.22786 0.77645 0.95015 1.07726 1.22534 1.03048 0.97951 0.92340 1.22823 0.92481 1.05146 0.99965 1.32309 0.94352 0.91232 0.46311 1.93481 1.43984 1.85717 1.31637 1.93489 1.42291 1.85068 1.35296 1.22164 1.01570 0.92342 0.89625 1.16579 0.82551 0.84463 0.83304 1.90925 1.59869 1.62284 1.29001 0.87698 0.88691 0.81849 0.83113 0.84256 0.85518 0.88878 0.86502 0.90041 0.86981 0.87019 0.83585 0.84147 0.84478 0.87549 0.85022 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 46. 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 -22.29 17.33 -20.23 -0.35 -22.64 16 2 C 0.49 14.46 8.12 36.00 0.29 14.76 16 3 O -0.68 -22.66 18.00 -20.23 -0.36 -23.02 16 4 C 0.01 0.19 5.87 -5.20 -0.03 0.16 16 5 N -0.45 -8.07 2.06 -120.63 -0.25 -8.32 16 6 C 0.20 2.70 10.25 -16.85 -0.17 2.53 16 7 C -0.27 -2.96 9.99 -40.01 -0.40 -3.36 16 8 C 0.06 0.79 9.81 -38.71 -0.38 0.41 16 9 C -0.30 -4.81 5.24 -104.50 -0.55 -5.36 16 10 C 0.60 9.76 7.08 -12.67 -0.09 9.67 16 11 O -0.52 -9.79 16.43 5.24 0.09 -9.71 16 12 N -0.59 -7.65 2.97 -174.42 -0.52 -8.17 16 13 C 0.09 0.99 4.37 -3.93 -0.02 0.97 16 14 C -0.12 -0.77 6.06 -26.83 -0.16 -0.94 16 15 C -0.17 -1.32 4.65 -26.69 -0.12 -1.44 16 16 C 0.39 3.96 5.91 -26.61 -0.16 3.80 16 17 O -0.72 -13.54 17.67 -57.73 -1.02 -14.56 16 18 O -0.73 -13.07 16.79 -57.73 -0.97 -14.04 16 19 C 0.06 0.77 6.28 -3.72 -0.02 0.75 16 20 C 0.53 9.93 5.90 -14.92 -0.09 9.84 16 21 O -0.54 -11.24 12.29 5.03 0.06 -11.18 16 22 H 0.10 2.12 7.39 -51.93 -0.38 1.74 16 23 H 0.09 1.57 8.00 -51.93 -0.42 1.16 16 24 H 0.16 1.71 8.02 -52.48 -0.42 1.29 16 25 H 0.15 1.11 8.06 -52.49 -0.42 0.69 16 26 H 0.14 1.40 8.06 -52.48 -0.42 0.98 16 27 H 0.13 1.63 3.83 -52.39 -0.20 1.43 16 28 H 0.09 1.14 7.80 -51.93 -0.41 0.73 16 29 H 0.12 0.54 8.14 -51.93 -0.42 0.12 16 30 H 0.08 0.39 8.14 -51.93 -0.42 -0.03 16 31 H 0.11 1.01 8.14 -51.93 -0.42 0.58 16 32 H 0.11 0.83 8.13 -51.93 -0.42 0.40 16 33 H 0.15 1.05 8.14 -51.93 -0.42 0.63 16 34 H 0.32 5.37 8.90 45.56 0.41 5.78 16 35 H 0.32 5.19 8.90 45.56 0.41 5.59 16 36 H 0.11 1.29 8.14 -51.93 -0.42 0.86 16 37 H 0.13 1.81 7.04 -51.93 -0.37 1.45 16 LS Contribution 317.91 15.07 4.79 4.79 Total: -1.00 -46.47 317.91 -5.19 -51.66 By element: Atomic # 1 Polarization: 28.15 SS G_CDS: -4.76 Total: 23.39 kcal Atomic # 6 Polarization: 33.69 SS G_CDS: -1.90 Total: 31.79 kcal Atomic # 7 Polarization: -15.72 SS G_CDS: -0.77 Total: -16.49 kcal Atomic # 8 Polarization: -92.59 SS G_CDS: -2.56 Total: -95.15 kcal Total LS contribution 4.79 Total: 4.79 kcal Total: -46.47 -5.19 -51.66 kcal The number of atoms in the molecule is 37 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. REAL300009850834.mol2 38 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 -1.488 kcal (2) G-P(sol) polarization free energy of solvation -46.468 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -47.956 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.193 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -51.661 kcal (6) G-S(sol) free energy of system = (1) + (5) -53.149 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.40 seconds