Wall clock time and date at job start Mon Jan 13 2020 19:48:46 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 1.21276 * 1 3 3 C 1.50698 * 120.00165 * 2 1 4 4 C 1.53001 * 109.47129 * 359.97438 * 3 2 1 5 5 O 1.42657 * 109.46804 * 65.12590 * 4 3 2 6 Xx 1.42104 * 108.79631 * 119.96710 * 5 4 3 7 6 O 1.41994 * 126.48157 * 180.02562 * 6 5 4 8 7 C 1.57030 * 107.03905 * 0.02562 * 6 5 4 9 8 C 1.39055 * 132.97506 * 180.02562 * 8 6 5 10 9 C 1.38108 * 119.70668 * 179.97438 * 9 8 6 11 10 C 1.38347 * 120.06096 * 0.02562 * 10 9 8 12 11 C 1.38410 * 120.38064 * 359.94748 * 11 10 9 13 12 C 1.37938 * 120.07360 * 0.05602 * 12 11 10 14 13 N 1.34781 * 120.00126 * 179.97438 * 2 1 3 15 14 C 1.46500 * 119.99676 * 0.02562 * 14 2 1 16 15 C 1.50698 * 112.84855 * 48.80596 * 15 14 2 17 16 N 1.32103 * 126.53383 * 134.35572 * 16 15 14 18 17 N 1.28939 * 107.64330 * 179.86806 * 17 16 15 19 18 N 1.28794 * 108.89231 * 0.39628 * 18 17 16 20 19 N 1.28943 * 108.88683 * 359.74919 * 19 18 17 21 20 C 1.53782 * 113.61339 * 277.49405 * 15 14 2 22 21 C 1.53780 * 87.08045 * 270.88599 * 21 15 14 23 22 C 1.53782 * 113.61043 * 179.97438 * 15 14 2 24 23 H 1.08999 * 109.47116 * 239.99704 * 3 2 1 25 24 H 1.09001 * 109.47602 * 119.99925 * 3 2 1 26 25 H 1.09006 * 109.49552 * 305.07446 * 4 3 2 27 26 H 0.96704 * 114.00229 * 359.97438 * 7 6 5 28 27 H 1.07999 * 120.14584 * 359.71864 * 9 8 6 29 28 H 1.08006 * 119.97090 * 179.97438 * 10 9 8 30 29 H 1.08004 * 119.81258 * 179.97438 * 11 10 9 31 30 H 1.08002 * 119.96673 * 180.02562 * 12 11 10 32 31 H 0.97000 * 119.99737 * 180.02562 * 14 2 1 33 32 H 1.08995 * 113.61233 * 25.43865 * 21 15 14 34 33 H 1.09009 * 113.60679 * 156.33745 * 21 15 14 35 34 H 1.09010 * 113.61113 * 220.01878 * 22 21 15 36 35 H 1.09000 * 113.61307 * 89.12125 * 22 21 15 37 36 H 1.09004 * 113.61532 * 203.66285 * 23 15 14 38 37 H 1.09000 * 113.61775 * 334.57082 * 23 15 14 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 1.2128 0.0000 0.0000 3 6 1.9663 1.3051 0.0000 4 6 0.9721 2.4680 -0.0006 5 8 0.2326 2.4621 1.2193 6 8 -0.0934 4.0785 3.1469 7 6 1.4348 4.5361 1.0049 8 6 1.9999 5.7982 1.1515 9 6 2.8434 6.2881 0.1738 10 6 3.1232 5.5254 -0.9460 11 6 2.5629 4.2686 -1.0947 12 6 1.7190 3.7688 -0.1249 13 7 1.8867 -1.1672 0.0005 14 6 1.1541 -2.4359 0.0005 15 6 0.0699 -2.4856 -1.0449 16 7 -0.1789 -3.4842 -1.8731 17 7 -1.1831 -3.1430 -2.6063 18 7 -1.5637 -1.9600 -2.2678 19 7 -0.8095 -1.5366 -1.3115 20 6 0.6864 -2.8772 1.3975 21 6 2.0385 -3.5965 1.5367 22 6 2.0665 -3.6739 0.0005 23 1 2.5930 1.3628 -0.8899 24 1 2.5930 1.3629 0.8900 25 1 0.2872 2.3607 -0.8419 26 1 -0.6756 3.4156 3.5429 27 1 1.7769 6.3943 2.0240 28 1 3.2843 7.2680 0.2831 29 1 3.7831 5.9127 -1.7083 30 1 2.7863 3.6787 -1.9714 31 1 2.8567 -1.1672 0.0009 32 1 0.5576 -2.0505 2.0961 33 1 -0.1682 -3.5536 1.3782 34 1 1.9672 -4.5701 2.0218 35 1 2.8252 -2.9698 1.9567 36 1 1.5891 -4.5681 -0.4003 37 1 3.0516 -3.4904 -0.4283 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 REAL300019868931.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 19:48:46 Heat of formation + Delta-G solvation = 216.929926 kcal Electronic energy + Delta-G solvation = -26326.935728 eV Core-core repulsion = 22343.754931 eV Total energy + Delta-G solvation = -3983.180798 eV No. of doubly occupied orbitals = 57 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 301.131 amu Computer time = 1.83 seconds Orbital eigenvalues (eV) -40.86931 -40.14579 -39.28923 -37.54113 -35.48020 -32.49201 -31.89467 -31.73911 -30.86764 -30.23144 -29.86012 -29.04039 -25.20129 -25.02473 -24.02853 -22.73339 -21.31887 -20.35423 -20.08066 -19.63857 -18.16307 -17.30192 -16.37161 -16.15085 -15.60148 -15.26682 -15.06339 -14.80899 -14.38437 -14.26073 -13.88072 -13.72932 -13.69348 -13.30762 -13.05534 -13.01530 -12.49228 -11.99740 -11.84123 -11.69940 -11.58195 -11.22721 -10.49184 -10.41012 -10.29657 -10.08617 -10.04268 -9.82554 -9.74674 -9.36093 -8.80481 -8.66687 -8.57008 -8.25972 -7.96929 -7.67727 -7.34779 -5.47179 -1.91733 0.37680 0.43086 2.82485 3.54735 3.63062 3.87413 4.01119 4.21524 4.40937 4.42897 4.65417 4.83529 4.88503 5.00521 5.09120 5.12167 5.19842 5.26483 5.30337 5.35418 5.42559 5.52379 5.57186 5.63002 5.80169 5.85984 5.98272 5.98983 6.15020 6.25518 6.43649 6.45261 6.56147 6.61687 6.78469 7.32085 7.52737 7.83137 8.17903 8.32995 8.44491 8.95315 9.24112 11.70934 Molecular weight = 301.13amu Principal moments of inertia in cm(-1) A = 0.018999 B = 0.004188 C = 0.004039 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1473.433789 B = 6684.798573 C = 6930.237280 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.440 6.440 2 C 0.486 3.514 3 C -0.153 4.153 4 C 0.124 3.876 5 O -0.339 6.339 6 O -0.606 6.606 7 C 0.228 3.772 8 C -0.124 4.124 9 C -0.086 4.086 10 C -0.108 4.108 11 C -0.094 4.094 12 C -0.070 4.070 13 N -0.718 5.718 14 C 0.269 3.731 15 C 0.048 3.952 16 N -0.390 5.390 17 N -0.209 5.209 18 N -0.216 5.216 19 N -0.323 5.323 20 C -0.130 4.130 21 C -0.142 4.142 22 C -0.123 4.123 23 H 0.089 0.911 24 H 0.092 0.908 25 H 0.113 0.887 26 H 0.348 0.652 27 H 0.161 0.839 28 H 0.157 0.843 29 H 0.149 0.851 30 H 0.159 0.841 31 H 0.389 0.611 32 H 0.066 0.934 33 H 0.083 0.917 34 H 0.066 0.934 35 H 0.075 0.925 36 H 0.104 0.896 37 H 0.064 0.936 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 17.516 16.717 5.151 24.755 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 -0.307 6.307 2 C 0.268 3.732 3 C -0.194 4.194 4 C 0.060 3.940 5 O -0.278 6.278 6 O -0.437 6.437 7 C 0.211 3.789 8 C -0.142 4.142 9 C -0.104 4.104 10 C -0.126 4.126 11 C -0.112 4.112 12 C -0.071 4.071 13 N -0.372 5.372 14 C 0.179 3.821 15 C -0.234 4.234 16 N -0.256 5.256 17 N -0.200 5.200 18 N -0.208 5.208 19 N -0.187 5.187 20 C -0.170 4.170 21 C -0.179 4.179 22 C -0.161 4.161 23 H 0.108 0.892 24 H 0.110 0.890 25 H 0.129 0.871 26 H 0.183 0.817 27 H 0.179 0.821 28 H 0.174 0.826 29 H 0.166 0.834 30 H 0.177 0.823 31 H 0.223 0.777 32 H 0.085 0.915 33 H 0.101 0.899 34 H 0.085 0.915 35 H 0.094 0.906 36 H 0.122 0.878 37 H 0.082 0.918 Dipole moment (debyes) X Y Z Total from point charges 16.019 17.136 4.277 23.844 hybrid contribution 0.486 -0.560 1.114 1.338 sum 16.505 16.576 5.391 24.005 Atomic orbital electron populations 1.91034 1.12085 1.85915 1.41630 1.20213 0.89171 0.84516 0.79256 1.22230 0.99273 0.94032 1.03862 1.20221 0.92761 0.87133 0.93846 1.94995 1.59767 1.44013 1.29029 1.93477 1.70426 1.38049 1.41698 1.31307 0.82375 0.90585 0.74607 1.21627 0.96947 0.93577 1.02080 1.21188 0.96896 1.00709 0.91623 1.21445 0.99399 0.93492 0.98214 1.21159 0.95176 0.96411 0.98425 1.22976 0.97733 0.95597 0.90751 1.45563 1.08569 1.04834 1.78262 1.18614 0.89124 0.82881 0.91484 1.24982 1.02366 0.92764 1.03310 1.74510 1.14252 1.28557 1.08306 1.77891 1.09117 1.09972 1.22973 1.78031 1.24118 1.07025 1.11636 1.75205 1.05094 1.27136 1.11261 1.23220 0.96988 0.99904 0.96897 1.22895 0.97968 1.00438 0.96639 1.23153 0.98837 0.98706 0.95418 0.89224 0.88969 0.87055 0.81672 0.82140 0.82573 0.83362 0.82344 0.77741 0.91517 0.89885 0.91513 0.90647 0.87773 0.91757 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 32. 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 -0.44 -11.75 11.73 -8.79 -0.10 -11.85 16 2 C 0.49 10.09 7.42 -10.98 -0.08 10.01 16 3 C -0.15 -2.27 5.39 -27.88 -0.15 -2.42 16 4 C 0.12 2.00 3.12 -27.98 -0.09 1.91 16 5 O -0.34 -6.99 13.93 -63.50 -0.88 -7.87 16 6 O -0.61 -11.57 18.54 -56.57 -1.05 -12.62 16 7 C 0.23 2.77 10.28 -38.81 -0.40 2.37 16 8 C -0.12 -0.96 10.09 -39.33 -0.40 -1.36 16 9 C -0.09 -0.39 10.04 -39.59 -0.40 -0.79 16 10 C -0.11 -0.48 10.04 -39.48 -0.40 -0.88 16 11 C -0.09 -0.65 10.04 -39.63 -0.40 -1.05 16 12 C -0.07 -0.78 5.57 -104.36 -0.58 -1.36 16 13 N -0.72 -13.63 5.22 -47.92 -0.25 -13.88 16 14 C 0.27 5.99 1.14 -132.16 -0.15 5.84 16 15 C 0.05 1.41 7.02 -156.73 -1.10 0.31 16 16 N -0.39 -12.19 11.68 32.43 0.38 -11.81 16 17 N -0.21 -6.99 13.47 60.35 0.81 -6.18 16 18 N -0.22 -7.38 13.47 60.35 0.81 -6.56 16 19 N -0.32 -10.49 8.72 32.43 0.28 -10.21 16 20 C -0.13 -2.66 7.43 -25.92 -0.19 -2.85 16 21 C -0.14 -2.21 7.99 -25.89 -0.21 -2.42 16 22 C -0.12 -2.23 7.22 -25.89 -0.19 -2.42 16 23 H 0.09 1.02 8.14 -51.93 -0.42 0.60 16 24 H 0.09 1.19 8.14 -51.93 -0.42 0.77 16 25 H 0.11 2.01 7.95 -51.93 -0.41 1.60 16 26 H 0.35 5.95 9.30 45.56 0.42 6.38 16 27 H 0.16 1.03 8.06 -52.49 -0.42 0.61 16 28 H 0.16 0.19 8.06 -52.48 -0.42 -0.23 16 29 H 0.15 0.23 8.06 -52.48 -0.42 -0.20 16 30 H 0.16 0.81 8.06 -52.49 -0.42 0.38 16 31 H 0.39 5.60 8.63 -40.82 -0.35 5.25 16 32 H 0.07 1.38 8.14 -51.93 -0.42 0.95 16 33 H 0.08 1.83 8.10 -51.92 -0.42 1.41 16 34 H 0.07 0.93 8.14 -51.92 -0.42 0.51 16 35 H 0.07 1.01 8.14 -51.93 -0.42 0.58 16 36 H 0.10 2.10 7.62 -51.93 -0.40 1.70 16 37 H 0.06 1.00 8.12 -51.93 -0.42 0.58 16 LS Contribution 322.20 15.07 4.86 4.86 Total: -1.00 -45.09 322.20 -5.25 -50.34 By element: Atomic # 1 Polarization: 26.27 SS G_CDS: -5.39 Total: 20.89 kcal Atomic # 6 Polarization: 9.61 SS G_CDS: -4.72 Total: 4.89 kcal Atomic # 7 Polarization: -50.67 SS G_CDS: 2.04 Total: -48.64 kcal Atomic # 8 Polarization: -30.30 SS G_CDS: -2.04 Total: -32.34 kcal Total LS contribution 4.86 Total: 4.86 kcal Total: -45.09 -5.25 -50.34 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. REAL300019868931.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 267.274 kcal (2) G-P(sol) polarization free energy of solvation -45.091 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 222.183 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -5.253 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.344 kcal (6) G-S(sol) free energy of system = (1) + (5) 216.930 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.83 seconds