Wall clock time and date at job start Tue Jan 14 2020 11:30:44 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 1.21929 * 1 3 3 O 1.21915 * 120.00392 * 2 1 4 4 C 1.50699 * 119.99670 * 179.97438 * 2 1 3 5 5 C 1.52990 * 119.65090 * 224.27409 * 4 2 1 6 6 C 1.53000 * 60.00431 * 237.82933 * 5 4 2 7 7 H 1.08991 * 119.64947 * 122.31504 * 6 5 4 8 8 C 1.53003 * 119.21661 * 288.84264 * 6 5 4 9 9 H 1.08998 * 113.13247 * 299.73184 * 8 6 5 10 10 N 1.46500 * 113.13094 * 170.33584 * 8 6 5 11 11 C 1.34779 * 120.00047 * 155.05893 * 10 8 6 12 12 O 1.21580 * 119.99832 * 359.97438 * 11 10 8 13 13 N 1.34776 * 119.99951 * 180.02562 * 11 10 8 14 14 C 1.39183 * 119.99854 * 185.67757 * 13 11 10 15 15 C 1.35155 * 120.01078 * 25.08760 * 14 13 11 16 16 C 1.40122 * 122.28566 * 180.02562 * 15 14 13 17 17 C 1.34683 * 122.49900 * 0.02562 * 16 15 14 18 18 C 1.47639 * 120.35054 * 359.95097 * 17 16 15 19 19 C 1.48107 * 117.50814 * 0.02671 * 18 17 16 20 20 N 1.32245 * 116.67769 * 179.97438 * 19 18 17 21 Xx 1.67117 * 100.49840 * 359.97438 * 20 19 18 22 21 N 1.32735 * 125.95883 * 179.97438 * 18 17 16 23 22 C 1.52996 * 90.02573 * 55.03357 * 8 6 5 24 23 H 1.09004 * 117.49991 * 130.34072 * 5 4 2 25 24 H 1.08998 * 117.52414 * 345.31155 * 5 4 2 26 25 H 0.97005 * 119.99626 * 335.05889 * 10 8 6 27 26 H 0.97002 * 119.99811 * 5.67667 * 13 11 10 28 27 H 1.08002 * 118.85917 * 0.02562 * 15 14 13 29 28 H 1.07997 * 118.75399 * 179.97438 * 16 15 14 30 29 H 1.08006 * 119.81909 * 179.97438 * 17 16 15 31 30 H 1.09003 * 113.13353 * 115.30326 * 23 8 6 32 31 H 1.09001 * 113.13098 * 244.72173 * 23 8 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0558 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 3.1756 -1.4843 0.9288 6 6 3.3424 -1.6597 -0.5819 7 1 4.0639 -1.0447 -1.1197 8 6 2.7350 -2.8879 -1.2627 9 1 3.1320 -3.8288 -0.8819 10 7 2.7751 -2.8139 -2.7253 11 6 2.7652 -3.9452 -3.4578 12 8 2.7234 -5.0271 -2.9047 13 7 2.8027 -3.8772 -4.8033 14 6 2.6735 -5.0365 -5.5626 15 6 2.0276 -6.1092 -5.0539 16 6 1.8703 -7.2998 -5.7758 17 6 2.3511 -7.4582 -7.0239 18 6 3.0757 -6.3575 -7.6895 19 6 3.2461 -5.0952 -6.9338 20 7 3.8980 -4.1204 -7.5452 21 7 3.5943 -6.3920 -8.9109 22 6 1.3651 -2.5340 -0.6804 23 1 3.2057 -2.3822 1.5461 24 1 3.6004 -0.5883 1.3814 25 1 2.8088 -1.9506 -3.1665 26 1 2.9197 -3.0202 -5.2425 27 1 1.6185 -6.0466 -4.0564 28 1 1.3443 -8.1220 -5.3136 29 1 2.2054 -8.3954 -7.5407 30 1 0.6281 -2.2809 -1.4426 31 1 0.9956 -3.2767 0.0267 RHF calculation, no. of doubly occupied orbitals= 51 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 REAL300013458646.mol2 32 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 11:30:44 Heat of formation + Delta-G solvation = 120.287434 kcal Electronic energy + Delta-G solvation = -21299.352668 eV Core-core repulsion = 17702.138026 eV Total energy + Delta-G solvation = -3597.214642 eV No. of doubly occupied orbitals = 51 Molecular weight (most abundant/longest-lived isotopes) = 271.097 amu Computer time = 2.59 seconds Orbital eigenvalues (eV) -41.13375 -39.84081 -38.60980 -36.33441 -35.39490 -34.53506 -33.92317 -32.26689 -31.96456 -29.11076 -28.06884 -25.87396 -24.82336 -22.53516 -21.58685 -21.40799 -20.36182 -19.75238 -18.63582 -17.34798 -16.82378 -16.25838 -15.96845 -15.76672 -15.38379 -14.77369 -14.32977 -14.19996 -13.90529 -13.85985 -13.32175 -13.21562 -12.67721 -12.59660 -12.56270 -12.29958 -11.83760 -11.69170 -11.25481 -11.15011 -10.52476 -10.42734 -10.22202 -9.84334 -9.19450 -8.48212 -8.32194 -8.11734 -7.68017 -7.56754 -7.07848 -2.01132 -0.57197 1.29166 1.62901 2.10016 2.73620 3.18268 3.39626 3.72803 4.04062 4.06238 4.22136 4.67512 4.70382 4.78610 5.16736 5.18885 5.48421 5.49373 5.52999 5.61623 5.68785 5.81670 5.92075 5.97998 6.03876 6.07337 6.13734 6.30432 6.42498 6.46207 6.54560 6.66612 6.75891 6.92111 7.06777 7.63506 8.19118 10.50481 10.93803 Molecular weight = 271.10amu Principal moments of inertia in cm(-1) A = 0.035928 B = 0.003997 C = 0.003873 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 779.149185 B = 7003.738748 C = 7227.104591 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.689 6.689 2 C 0.530 3.470 3 O -0.695 6.695 4 C -0.203 4.203 5 C -0.093 4.093 6 C -0.209 4.209 7 H 0.108 0.892 8 C 0.176 3.824 9 H 0.105 0.895 10 N -0.708 5.708 11 C 0.709 3.291 12 O -0.562 6.562 13 N -0.666 5.666 14 C 0.243 3.757 15 C -0.160 4.160 16 C -0.002 4.002 17 C -0.129 4.129 18 C 0.195 3.805 19 C 0.145 3.855 20 N -0.379 5.379 21 N -0.291 5.291 22 C -0.089 4.089 23 H 0.081 0.919 24 H 0.114 0.886 25 H 0.404 0.596 26 H 0.415 0.585 27 H 0.174 0.826 28 H 0.153 0.847 29 H 0.164 0.836 30 H 0.088 0.912 31 H 0.073 0.927 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 3.415 -18.986 -10.413 21.922 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 -0.605 6.605 2 C 0.364 3.636 3 O -0.611 6.611 4 C -0.205 4.205 5 C -0.130 4.130 6 C -0.228 4.228 7 H 0.126 0.874 8 C 0.071 3.929 9 H 0.123 0.877 10 N -0.360 5.360 11 C 0.410 3.590 12 O -0.438 6.438 13 N -0.311 5.311 14 C 0.137 3.863 15 C -0.188 4.188 16 C -0.026 4.026 17 C -0.155 4.155 18 C -0.034 4.034 19 C -0.090 4.090 20 N -0.136 5.136 21 N -0.049 5.049 22 C -0.127 4.127 23 H 0.099 0.901 24 H 0.132 0.868 25 H 0.239 0.761 26 H 0.252 0.748 27 H 0.191 0.809 28 H 0.171 0.829 29 H 0.181 0.819 30 H 0.106 0.894 31 H 0.092 0.908 Dipole moment (debyes) X Y Z Total from point charges 4.551 -18.361 -11.977 22.389 hybrid contribution 0.049 0.402 0.030 0.406 sum 4.600 -17.959 -11.947 22.055 Atomic orbital electron populations 1.90626 1.17495 1.90053 1.62278 1.17198 0.85752 0.84410 0.76198 1.90623 1.74185 1.33719 1.62623 1.24912 0.89680 1.02488 1.03456 1.22508 0.99225 1.02233 0.89061 1.23656 1.02766 0.99412 0.97001 0.87381 1.21156 0.96998 0.98416 0.76308 0.87744 1.44921 1.76890 1.07060 1.07131 1.15716 0.77969 0.85298 0.80016 1.90885 1.56397 1.26530 1.70025 1.42533 1.74135 1.08909 1.05478 1.17536 0.94228 0.88564 0.85979 1.21102 1.01437 0.92507 1.03714 1.20935 0.92454 0.97119 0.92100 1.21651 1.05801 0.92167 0.95844 1.26550 0.92182 0.90296 0.94391 1.24698 1.00487 0.89788 0.93997 1.87865 1.00868 1.10725 1.14169 1.87974 1.08226 1.01358 1.07306 1.22416 0.95822 0.95638 0.98858 0.90099 0.86805 0.76121 0.74839 0.80934 0.82910 0.81899 0.89385 0.90801 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 78. 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 -24.30 17.80 -20.23 -0.36 -24.66 16 2 C 0.53 17.06 7.88 36.01 0.28 17.34 16 3 O -0.70 -24.38 17.94 -20.22 -0.36 -24.74 16 4 C -0.20 -4.87 3.55 -155.63 -0.55 -5.42 16 5 C -0.09 -1.84 10.12 -26.74 -0.27 -2.11 16 6 C -0.21 -4.01 7.75 -90.62 -0.70 -4.71 16 7 H 0.11 2.02 8.14 -51.93 -0.42 1.60 16 8 C 0.18 2.94 4.18 -67.93 -0.28 2.66 16 9 H 0.10 1.67 7.48 -51.93 -0.39 1.28 16 10 N -0.71 -10.05 5.30 -58.68 -0.31 -10.36 16 11 C 0.71 9.50 8.33 -86.92 -0.72 8.78 16 12 O -0.56 -8.52 13.11 5.29 0.07 -8.45 16 13 N -0.67 -7.37 5.36 -12.63 -0.07 -7.43 16 14 C 0.24 2.56 6.64 -81.29 -0.54 2.02 16 15 C -0.16 -1.40 8.58 -39.97 -0.34 -1.75 16 16 C 0.00 -0.01 9.83 -40.13 -0.39 -0.41 16 17 C -0.13 -0.76 10.27 -37.00 -0.38 -1.14 16 18 C 0.19 1.98 7.36 -79.59 -0.59 1.39 16 19 C 0.14 1.68 7.33 -79.31 -0.58 1.10 16 20 N -0.38 -5.33 18.95 35.14 0.67 -4.66 16 21 N -0.29 -3.59 19.05 34.97 0.67 -2.92 16 22 C -0.09 -1.77 7.41 -26.70 -0.20 -1.97 16 23 H 0.08 1.35 8.14 -51.93 -0.42 0.92 16 24 H 0.11 2.33 8.14 -51.93 -0.42 1.90 16 25 H 0.40 5.26 8.75 -40.82 -0.36 4.90 16 26 H 0.42 4.02 8.77 -40.82 -0.36 3.66 16 27 H 0.17 1.75 5.61 -52.49 -0.29 1.45 16 28 H 0.15 0.31 8.06 -52.49 -0.42 -0.12 16 29 H 0.16 0.49 8.06 -52.48 -0.42 0.06 16 30 H 0.09 1.86 8.12 -51.93 -0.42 1.44 16 31 H 0.07 1.36 8.14 -51.93 -0.42 0.93 16 LS Contribution 284.14 15.07 4.28 4.28 Total: -1.00 -40.08 284.14 -5.05 -45.13 By element: Atomic # 1 Polarization: 22.39 SS G_CDS: -4.36 Total: 18.04 kcal Atomic # 6 Polarization: 21.06 SS G_CDS: -5.27 Total: 15.79 kcal Atomic # 7 Polarization: -26.33 SS G_CDS: 0.95 Total: -25.38 kcal Atomic # 8 Polarization: -57.20 SS G_CDS: -0.65 Total: -57.85 kcal Total LS contribution 4.28 Total: 4.28 kcal Total: -40.08 -5.05 -45.13 kcal The number of atoms in the molecule is 31 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. REAL300013458646.mol2 32 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 165.414 kcal (2) G-P(sol) polarization free energy of solvation -40.080 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 125.334 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.047 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.126 kcal (6) G-S(sol) free energy of system = (1) + (5) 120.287 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.59 seconds