Wall clock time and date at job start Fri Jan 17 2020 01:31:31 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= 0 * 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 1.21923 * 1 3 3 O 1.21924 * 119.99531 * 2 1 4 4 C 1.50693 * 120.00508 * 179.73053 * 2 1 3 5 5 N 1.46900 * 109.47274 * 190.00111 * 4 2 1 6 6 H 1.00902 * 109.47269 * 184.99686 * 5 4 2 7 7 H 1.00899 * 109.47373 * 304.99655 * 5 4 2 8 8 C 1.46903 * 109.47385 * 64.99721 * 5 4 2 9 9 C 1.50698 * 109.47163 * 179.97438 * 8 5 4 10 10 C 1.38347 * 119.94230 * 269.72320 * 9 8 5 11 11 C 1.38389 * 120.24813 * 179.76578 * 10 9 8 12 12 C 1.37951 * 120.11755 * 0.51201 * 11 10 9 13 13 C 1.39407 * 119.88143 * 359.74437 * 12 11 10 14 Xx 1.57002 * 120.12745 * 179.97438 * 13 12 11 15 14 O 1.41997 * 120.00258 * 180.02562 * 14 13 12 16 15 O 1.41998 * 119.99634 * 0.02562 * 14 13 12 17 16 C 1.37992 * 119.93558 * 89.99768 * 9 8 5 18 17 C 1.50697 * 109.47356 * 69.99795 * 4 2 1 19 18 C 1.38243 * 119.97580 * 79.72713 * 18 4 2 20 19 C 1.38287 * 120.11413 * 179.76576 * 19 18 4 21 20 C 1.38120 * 120.05310 * 0.51139 * 20 19 18 22 21 C 1.38750 * 119.94512 * 359.74609 * 21 20 19 23 22 O 1.35905 * 120.05548 * 179.97438 * 22 21 20 24 23 C 1.38167 * 119.97196 * 260.00151 * 18 4 2 25 24 H 1.09007 * 109.47218 * 309.99667 * 4 2 1 26 25 H 1.08998 * 109.47055 * 299.99939 * 8 5 4 27 26 H 1.09007 * 109.46880 * 60.00133 * 8 5 4 28 27 H 1.08003 * 119.87551 * 359.97438 * 10 9 8 29 28 H 1.07999 * 119.94097 * 180.23510 * 11 10 9 30 29 H 1.08001 * 120.05877 * 179.76794 * 12 11 10 31 30 H 0.96703 * 113.99666 * 179.97438 * 15 14 13 32 31 H 0.96701 * 114.00064 * 180.02562 * 16 14 13 33 32 H 1.08002 * 120.06582 * 359.96056 * 17 9 8 34 33 H 1.08003 * 119.93761 * 0.02562 * 19 18 4 35 34 H 1.07999 * 119.97350 * 180.22950 * 20 19 18 36 35 H 1.08006 * 120.02607 * 179.76248 * 21 20 19 37 36 H 0.96700 * 113.99874 * 270.02185 * 23 22 21 38 37 H 1.08003 * 120.02921 * 359.95483 * 24 18 4 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 1.9728 -1.3050 0.0061 5 7 3.3988 -1.0458 0.2454 6 1 3.9152 -1.9093 0.1681 7 1 3.7404 -0.3873 -0.4384 8 6 3.5759 -0.4885 1.5930 9 6 5.0389 -0.2232 1.8387 10 6 5.8346 -1.2071 2.3980 11 6 7.1799 -0.9721 2.6219 12 6 7.7324 0.2497 2.2978 13 6 6.9342 1.2467 1.7389 14 8 6.7413 3.6532 0.7998 15 8 8.9358 2.8854 1.6020 16 6 5.5811 1.0026 1.5107 17 6 1.8032 -1.9893 -1.3257 18 6 2.5625 -1.5893 -2.4095 19 6 2.4127 -2.2185 -3.6318 20 6 1.4959 -3.2416 -3.7753 21 6 0.7288 -3.6414 -2.6904 22 8 -0.1743 -4.6475 -2.8293 23 6 0.8848 -3.0123 -1.4641 24 1 1.5825 -1.9463 0.7965 25 1 3.0182 0.4443 1.6766 26 1 3.2069 -1.2000 2.3319 27 1 5.4051 -2.1634 2.6577 28 1 7.7973 -1.7450 3.0552 29 1 8.7816 0.4334 2.4764 30 1 7.2130 4.4750 0.6062 31 1 9.2270 3.7702 1.3425 32 1 4.9582 1.7713 1.0776 33 1 3.2770 -0.7868 -2.3002 34 1 3.0097 -1.9067 -4.4760 35 1 1.3765 -3.7302 -4.7311 36 1 -1.0563 -4.3508 -3.0921 37 1 0.2891 -3.3220 -0.6181 There are 55 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 55 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=0 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 REAL300018695748.mol2 38 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Fri Jan 17 2020 01:31:31 Heat of formation + Delta-G solvation = 81.439774 kcal Electronic energy + Delta-G solvation = -24432.069004 eV Core-core repulsion = 20492.997812 eV Total energy + Delta-G solvation = -3939.071193 eV No. of doubly occupied orbitals = 55 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 290.126 amu Computer time = 2.55 seconds Orbital eigenvalues (eV) -43.04033 -41.31789 -40.37498 -38.54000 -37.82743 -34.70415 -34.48909 -33.17570 -32.85087 -32.54816 -32.53163 -31.08238 -28.74141 -27.62871 -24.51809 -24.06990 -23.59575 -23.02063 -21.39208 -19.89915 -19.78335 -18.87075 -18.18353 -17.91194 -17.48767 -17.32159 -16.84069 -16.41093 -16.35958 -15.76033 -15.68884 -15.62801 -15.31014 -15.04261 -14.98276 -14.86211 -14.71728 -14.38705 -14.20259 -13.84548 -13.62810 -13.30581 -13.12364 -12.94025 -11.74282 -11.39410 -11.30018 -11.20672 -11.16205 -10.50516 -10.00467 -9.97505 -9.97444 -9.80867 -9.42871 -6.33445 -3.21613 -1.23857 -0.97118 -0.23315 0.00023 0.48906 1.41250 1.85492 2.14054 2.33115 2.47407 2.53783 2.66126 2.78545 2.90419 3.02228 3.04815 3.12432 3.16536 3.41495 3.44976 3.65259 3.70514 3.82927 3.85692 3.87617 3.90707 4.02929 4.09801 4.17393 4.24215 4.34080 4.47578 4.48572 4.65232 4.96169 5.09479 5.16031 5.46072 6.40994 6.49888 6.59887 8.16363 8.40877 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.624 6.624 2 C 0.499 3.501 3 O -0.664 6.664 4 C -0.007 4.007 5 N -0.483 5.483 6 H 0.411 0.589 7 H 0.428 0.572 8 C 0.042 3.958 9 C -0.107 4.107 10 C -0.090 4.090 11 C -0.075 4.075 12 C -0.084 4.084 13 C 0.303 3.697 14 O -0.635 6.635 15 O -0.656 6.656 16 C -0.084 4.084 17 C -0.085 4.085 18 C -0.133 4.133 19 C -0.091 4.091 20 C -0.133 4.133 21 C 0.117 3.883 22 O -0.498 6.498 23 C -0.112 4.112 24 H 0.142 0.858 25 H 0.167 0.833 26 H 0.143 0.857 27 H 0.162 0.838 28 H 0.173 0.827 29 H 0.177 0.823 30 H 0.343 0.657 31 H 0.340 0.660 32 H 0.185 0.815 33 H 0.123 0.877 34 H 0.136 0.864 35 H 0.136 0.864 36 H 0.399 0.601 37 H 0.138 0.862 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 7.680 -12.058 2.549 14.522 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 -0.532 6.532 2 C 0.327 3.673 3 O -0.580 6.580 4 C -0.113 4.113 5 N 0.026 4.974 6 H 0.241 0.759 7 H 0.262 0.738 8 C -0.080 4.080 9 C -0.108 4.108 10 C -0.108 4.108 11 C -0.093 4.093 12 C -0.102 4.102 13 C 0.290 3.710 14 O -0.464 6.464 15 O -0.485 6.485 16 C -0.102 4.102 17 C -0.086 4.086 18 C -0.151 4.151 19 C -0.109 4.109 20 C -0.152 4.152 21 C 0.072 3.928 22 O -0.309 6.309 23 C -0.131 4.131 24 H 0.160 0.840 25 H 0.185 0.815 26 H 0.161 0.839 27 H 0.179 0.821 28 H 0.190 0.810 29 H 0.194 0.806 30 H 0.179 0.821 31 H 0.176 0.824 32 H 0.202 0.798 33 H 0.140 0.860 34 H 0.153 0.847 35 H 0.154 0.846 36 H 0.256 0.744 37 H 0.156 0.844 Dipole moment (debyes) X Y Z Total from point charges 7.021 -13.249 3.263 15.345 hybrid contribution 0.881 1.934 -0.944 2.325 sum 7.901 -11.315 2.319 13.994 Atomic orbital electron populations 1.90915 1.15713 1.87504 1.59065 1.17867 0.87118 0.83865 0.78426 1.90853 1.72965 1.31116 1.63026 1.24298 0.77939 1.10169 0.98893 1.44130 1.17480 1.18819 1.16994 0.75859 0.73758 1.22643 0.94160 1.08501 0.82674 1.19453 0.94587 0.91800 1.04979 1.21714 0.93755 0.99773 0.95559 1.21351 0.95181 0.93735 0.99007 1.21923 1.04633 0.88261 0.95394 1.28615 0.85986 0.57191 0.99176 1.93458 1.31265 1.33406 1.88274 1.93455 1.33852 1.32793 1.88413 1.21671 0.92669 0.97363 0.98477 1.19053 0.99734 0.96619 0.93211 1.20903 1.01121 0.99940 0.93134 1.21018 0.97670 0.95008 0.97226 1.21634 0.97212 0.97302 0.99044 1.18408 0.93161 0.88950 0.92273 1.84802 1.23655 1.31228 1.91238 1.21206 0.98585 0.94530 0.98751 0.84014 0.81521 0.83923 0.82081 0.80973 0.80604 0.82070 0.82387 0.79831 0.85962 0.84654 0.84647 0.74375 0.84426 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 49. 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 -0.62 -7.93 18.00 -20.23 -0.36 -8.30 16 2 C 0.50 3.04 6.71 36.00 0.24 3.28 16 3 O -0.66 -5.47 15.21 -20.23 -0.31 -5.78 16 4 C -0.01 0.03 2.52 -70.02 -0.18 -0.15 16 5 N -0.48 4.89 1.26 -110.46 -0.14 4.75 16 6 H 0.41 -6.19 8.59 -39.29 -0.34 -6.53 16 7 H 0.43 -4.07 6.60 -39.29 -0.26 -4.33 16 8 C 0.04 -0.41 5.12 -4.98 -0.03 -0.44 16 9 C -0.11 1.03 5.35 -104.67 -0.56 0.48 16 10 C -0.09 1.03 9.69 -39.49 -0.38 0.65 16 11 C -0.08 0.74 10.03 -39.63 -0.40 0.34 16 12 C -0.08 0.49 9.75 -39.25 -0.38 0.11 16 13 C 0.30 -0.76 9.80 -38.72 -0.38 -1.13 16 14 O -0.64 -3.95 17.25 -57.73 -1.00 -4.94 16 15 O -0.66 -3.76 17.25 -57.73 -1.00 -4.76 16 16 C -0.08 0.44 9.40 -39.25 -0.37 0.07 16 17 C -0.09 0.19 4.83 -104.65 -0.51 -0.31 16 18 C -0.13 0.38 9.30 -39.56 -0.37 0.01 16 19 C -0.09 0.21 10.04 -39.61 -0.40 -0.19 16 20 C -0.13 0.17 9.99 -39.44 -0.39 -0.22 16 21 C 0.12 -0.05 6.70 -39.22 -0.26 -0.31 16 22 O -0.50 0.29 13.50 -19.44 -0.26 0.03 16 23 C -0.11 0.10 9.61 -39.43 -0.38 -0.28 16 24 H 0.14 -0.86 7.95 -51.92 -0.41 -1.27 16 25 H 0.17 -0.91 5.95 -51.93 -0.31 -1.22 16 26 H 0.14 -1.87 8.05 -51.93 -0.42 -2.29 16 27 H 0.16 -2.40 8.06 -52.48 -0.42 -2.82 16 28 H 0.17 -2.11 8.06 -52.49 -0.42 -2.53 16 29 H 0.18 -0.92 7.77 -52.49 -0.41 -1.32 16 30 H 0.34 1.31 8.90 45.56 0.41 1.71 16 31 H 0.34 1.19 8.90 45.56 0.41 1.60 16 32 H 0.18 -0.60 7.77 -52.49 -0.41 -1.01 16 33 H 0.12 -0.64 6.74 -52.48 -0.35 -1.00 16 34 H 0.14 -0.55 8.06 -52.49 -0.42 -0.98 16 35 H 0.14 -0.33 8.06 -52.48 -0.42 -0.75 16 36 H 0.40 -1.75 9.06 45.56 0.41 -1.34 16 37 H 0.14 -0.20 8.04 -52.48 -0.42 -0.62 16 LS Contribution 327.88 15.07 4.94 4.94 Total: 0.00 -30.20 327.88 -6.66 -36.86 By element: Atomic # 1 Polarization: -20.90 SS G_CDS: -3.80 Total: -24.70 kcal Atomic # 6 Polarization: 6.64 SS G_CDS: -4.74 Total: 1.90 kcal Atomic # 7 Polarization: 4.89 SS G_CDS: -0.14 Total: 4.75 kcal Atomic # 8 Polarization: -20.83 SS G_CDS: -2.93 Total: -23.75 kcal Total LS contribution 4.94 Total: 4.94 kcal Total: -30.20 -6.66 -36.86 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. REAL300018695748.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 118.300 kcal (2) G-P(sol) polarization free energy of solvation -30.202 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 88.098 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.658 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.860 kcal (6) G-S(sol) free energy of system = (1) + (5) 81.440 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.55 seconds