Wall clock time and date at job start Fri Jan 17 2020 00:12:22 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 1.22313 * 1 3 3 O 1.22316 * 119.99899 * 2 1 4 4 C 1.47366 * 119.99648 * 179.97438 * 2 1 3 5 5 N 1.32000 * 126.45707 * 180.02562 * 4 2 1 6 6 N 1.28395 * 110.22847 * 179.97438 * 5 4 2 7 7 C 1.46986 * 126.49675 * 180.02562 * 6 5 4 8 8 C 1.53159 * 108.86242 * 162.35823 * 7 6 5 9 9 C 1.53127 * 109.64533 * 51.14719 * 8 7 6 10 10 C 1.53451 * 109.08484 * 290.24600 * 9 8 7 11 11 N 1.46905 * 109.72530 * 168.06884 * 10 9 8 12 12 C 1.46905 * 111.00282 * 156.28857 * 11 10 9 13 13 C 1.50695 * 109.47210 * 179.97438 * 12 11 10 14 14 C 1.37955 * 120.06279 * 260.00410 * 13 12 11 15 15 C 1.38391 * 120.12168 * 179.97438 * 14 13 12 16 16 C 1.38340 * 120.24667 * 0.03729 * 15 14 13 17 17 C 1.37994 * 120.12336 * 359.97438 * 16 15 14 18 18 C 1.39378 * 119.87348 * 359.72718 * 17 16 15 19 Xx 1.57000 * 120.11790 * 180.27152 * 18 17 16 20 19 O 1.42002 * 119.99735 * 180.27053 * 19 18 17 21 20 O 1.41993 * 120.00412 * 0.27584 * 19 18 17 22 21 C 1.36087 * 109.65312 * 0.03481 * 6 5 4 23 22 C 1.34618 * 107.66759 * 359.95609 * 22 6 5 24 23 H 1.09003 * 109.57588 * 282.17056 * 7 6 5 25 24 H 1.09003 * 109.57525 * 42.54525 * 7 6 5 26 25 H 1.08995 * 109.44442 * 171.20712 * 8 7 6 27 26 H 1.09000 * 109.44088 * 291.10156 * 8 7 6 28 27 H 1.09000 * 109.53736 * 170.36332 * 9 8 7 29 28 H 1.09001 * 109.60203 * 50.16594 * 9 8 7 30 29 H 1.09000 * 109.76549 * 288.70835 * 10 9 8 31 30 H 1.00902 * 111.00102 * 32.33324 * 11 10 9 32 31 H 1.08993 * 109.46536 * 299.99930 * 12 11 10 33 32 H 1.09007 * 109.46778 * 59.99918 * 12 11 10 34 33 H 1.08002 * 119.93623 * 359.96933 * 14 13 12 35 34 H 1.08002 * 119.87447 * 180.02562 * 15 14 13 36 35 H 1.08006 * 119.93766 * 179.97438 * 16 15 14 37 36 H 1.08001 * 120.06177 * 180.02562 * 17 16 15 38 37 H 0.96695 * 114.00256 * 179.97438 * 20 19 18 39 38 H 0.96701 * 114.00335 * 179.97438 * 21 19 18 40 39 H 1.08006 * 127.31655 * 180.02562 * 23 22 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 1.2231 0.0000 0.0000 3 8 1.8347 1.0593 0.0000 4 6 1.9599 -1.2763 0.0006 5 7 3.2715 -1.4248 0.0011 6 7 3.5771 -2.6719 0.0020 7 6 4.9328 -3.2398 0.0034 8 6 4.8555 -4.7048 0.4434 9 6 3.8015 -5.4380 -0.3910 10 6 2.4080 -4.9289 0.0012 11 7 1.4150 -5.4023 -0.9724 12 6 0.0715 -5.4382 -0.3792 13 6 -0.9178 -5.9270 -1.4055 14 6 -1.7085 -5.0254 -2.0874 15 6 -2.6171 -5.4729 -3.0305 16 6 -2.7385 -6.8255 -3.2944 17 6 -1.9528 -7.7363 -2.6180 18 6 -1.0316 -7.2907 -1.6717 19 8 0.8032 -7.8651 0.0644 20 8 -0.2486 -9.7098 -1.1764 21 6 2.4412 -3.4214 0.0014 22 6 1.3937 -2.5758 0.0010 23 1 5.3541 -3.1817 -1.0002 24 1 5.5614 -2.6826 0.6980 25 1 5.8264 -5.1786 0.2993 26 1 4.5817 -4.7530 1.4974 27 1 3.8654 -6.5091 -0.1995 28 1 3.9749 -5.2460 -1.4498 29 1 2.1495 -5.2917 0.9960 30 1 1.6719 -6.3059 -1.3407 31 1 0.0705 -6.1126 0.4771 32 1 -0.2086 -4.4365 -0.0533 33 1 -1.6184 -3.9684 -1.8848 34 1 -3.2339 -4.7635 -3.5623 35 1 -3.4495 -7.1693 -4.0311 36 1 -2.0480 -8.7919 -2.8251 37 1 1.3118 -8.5722 0.4843 38 1 0.3470 -10.2653 -0.6551 39 1 0.3447 -2.8330 0.0008 There are 58 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 58 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 REAL300018446686.mol2 40 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 00:12:22 Heat of formation + Delta-G solvation = 100.500123 kcal Electronic energy + Delta-G solvation = -26884.008302 eV Core-core repulsion = 22836.174500 eV Total energy + Delta-G solvation = -4047.833802 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 303.140 amu Computer time = 1.92 seconds Orbital eigenvalues (eV) -41.70343 -40.11441 -37.39033 -36.46488 -35.18301 -32.68585 -32.07169 -32.04202 -31.42486 -31.33485 -30.29137 -29.21176 -27.91305 -25.35234 -23.10879 -23.07363 -22.21456 -21.52529 -21.33066 -19.08961 -17.34762 -17.10071 -16.42666 -16.04434 -15.81010 -15.38899 -15.08578 -14.85865 -14.67141 -14.35810 -14.17669 -13.97645 -13.80077 -13.54184 -13.45536 -13.05698 -12.80088 -12.70925 -12.67922 -12.33691 -12.11734 -11.89821 -11.40673 -11.16708 -10.89155 -10.87942 -10.23787 -10.03618 -9.88032 -9.77591 -9.54513 -8.95488 -8.32724 -8.01025 -7.83275 -7.54702 -7.40803 -7.26899 -5.29082 -2.07456 0.25268 0.39866 2.72927 2.83701 3.25279 3.55018 3.67173 3.96895 4.17817 4.33459 4.39067 4.42781 4.55216 4.63887 4.77441 4.88701 5.05986 5.21296 5.26679 5.34386 5.39042 5.41154 5.56180 5.58762 5.62336 5.66102 5.67803 5.81013 5.86374 5.89003 6.04950 6.13638 6.26457 6.52283 6.77138 6.88573 6.95767 7.32882 7.56182 7.65769 7.70315 7.80199 9.17395 10.55483 11.08043 Molecular weight = 303.14amu Principal moments of inertia in cm(-1) A = 0.013335 B = 0.005231 C = 0.003927 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 2099.290936 B = 5351.424649 C = 7128.736442 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.686 6.686 2 C 0.562 3.438 3 O -0.678 6.678 4 C -0.011 4.011 5 N -0.266 5.266 6 N -0.310 5.310 7 C 0.128 3.872 8 C -0.129 4.129 9 C -0.124 4.124 10 C 0.171 3.829 11 N -0.657 5.657 12 C 0.089 3.911 13 C -0.061 4.061 14 C -0.059 4.059 15 C -0.106 4.106 16 C -0.079 4.079 17 C -0.115 4.115 18 C 0.324 3.676 19 O -0.662 6.662 20 O -0.702 6.702 21 C -0.005 4.005 22 C -0.183 4.183 23 H 0.082 0.918 24 H 0.091 0.909 25 H 0.090 0.910 26 H 0.074 0.926 27 H 0.075 0.925 28 H 0.077 0.923 29 H 0.063 0.937 30 H 0.354 0.646 31 H 0.086 0.914 32 H 0.101 0.899 33 H 0.175 0.825 34 H 0.159 0.841 35 H 0.164 0.836 36 H 0.171 0.829 37 H 0.326 0.674 38 H 0.326 0.674 39 H 0.145 0.855 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -2.660 -21.176 -6.080 22.192 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 -0.600 6.600 2 C 0.394 3.606 3 O -0.591 6.591 4 C -0.174 4.174 5 N -0.099 5.099 6 N -0.100 5.100 7 C 0.007 3.993 8 C -0.168 4.168 9 C -0.162 4.162 10 C 0.060 3.940 11 N -0.292 5.292 12 C -0.038 4.038 13 C -0.062 4.062 14 C -0.077 4.077 15 C -0.123 4.123 16 C -0.097 4.097 17 C -0.132 4.132 18 C 0.314 3.686 19 O -0.492 6.492 20 O -0.529 6.529 21 C -0.128 4.128 22 C -0.211 4.211 23 H 0.100 0.900 24 H 0.110 0.890 25 H 0.109 0.891 26 H 0.093 0.907 27 H 0.094 0.906 28 H 0.096 0.904 29 H 0.080 0.920 30 H 0.175 0.825 31 H 0.103 0.897 32 H 0.119 0.881 33 H 0.192 0.808 34 H 0.176 0.824 35 H 0.182 0.818 36 H 0.188 0.812 37 H 0.162 0.838 38 H 0.160 0.840 39 H 0.162 0.838 Dipole moment (debyes) X Y Z Total from point charges -2.663 -18.654 -7.089 20.133 hybrid contribution 0.837 -3.152 1.599 3.632 sum -1.826 -21.806 -5.490 22.560 Atomic orbital electron populations 1.90709 1.16547 1.89699 1.63083 1.15744 0.85161 0.82988 0.76659 1.90731 1.74060 1.33092 1.61239 1.25549 0.88818 0.99816 1.03230 1.73694 1.18444 0.97745 1.19998 1.45917 1.05741 1.03507 1.54841 1.21819 0.80637 0.93698 1.03134 1.21840 1.00385 0.93539 1.01026 1.21808 0.93313 1.00018 1.01079 1.19787 0.91425 0.88258 0.94481 1.60445 1.00156 1.33653 1.34942 1.21368 0.87008 1.01866 0.93558 1.20678 0.99374 0.86123 1.00020 1.21622 0.92792 0.99861 0.93449 1.21798 0.97617 0.96203 0.96709 1.21303 0.97959 0.91192 0.99259 1.21701 0.93158 1.04446 0.93944 1.28655 0.83728 0.69642 0.86588 1.93439 1.68105 1.27825 1.59864 1.93500 1.61759 1.32942 1.64704 1.21018 0.87455 0.93650 1.10683 1.21347 0.98284 0.91869 1.09590 0.90010 0.89031 0.89128 0.90709 0.90635 0.90439 0.91973 0.82456 0.89673 0.88118 0.80765 0.82358 0.81843 0.81217 0.83754 0.83988 0.83789 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 -0.69 -25.02 17.82 -20.55 -0.37 -25.38 16 2 C 0.56 19.88 8.05 34.44 0.28 20.15 16 3 O -0.68 -25.98 17.99 -20.56 -0.37 -26.35 16 4 C -0.01 -0.33 7.13 -82.74 -0.59 -0.92 16 5 N -0.27 -7.18 12.03 33.42 0.40 -6.77 16 6 N -0.31 -6.53 3.76 -56.59 -0.21 -6.74 16 7 C 0.13 1.87 7.18 -3.70 -0.03 1.85 16 8 C -0.13 -1.43 5.91 -26.58 -0.16 -1.59 16 9 C -0.12 -1.50 5.27 -26.43 -0.14 -1.64 16 10 C 0.17 2.59 2.87 -68.59 -0.20 2.39 16 11 N -0.66 -9.35 6.00 -108.92 -0.65 -10.01 16 12 C 0.09 1.20 4.63 -4.98 -0.02 1.18 16 13 C -0.06 -0.67 5.42 -104.29 -0.57 -1.23 16 14 C -0.06 -0.51 9.66 -39.63 -0.38 -0.89 16 15 C -0.11 -0.58 10.04 -39.49 -0.40 -0.98 16 16 C -0.08 -0.38 10.03 -39.63 -0.40 -0.78 16 17 C -0.11 -0.90 9.75 -39.25 -0.38 -1.29 16 18 C 0.32 3.67 9.76 -38.72 -0.38 3.29 16 19 O -0.66 -9.93 12.46 -57.73 -0.72 -10.65 16 20 O -0.70 -11.80 17.25 -57.73 -1.00 -12.79 16 21 C 0.00 -0.09 6.28 -81.94 -0.51 -0.60 16 22 C -0.18 -4.38 9.98 -39.52 -0.39 -4.78 16 23 H 0.08 1.09 8.14 -51.93 -0.42 0.66 16 24 H 0.09 1.25 8.14 -51.93 -0.42 0.83 16 25 H 0.09 0.72 8.14 -51.93 -0.42 0.29 16 26 H 0.07 0.85 8.11 -51.93 -0.42 0.43 16 27 H 0.07 0.78 8.14 -51.93 -0.42 0.36 16 28 H 0.08 0.97 8.12 -51.93 -0.42 0.55 16 29 H 0.06 0.95 7.82 -51.93 -0.41 0.55 16 30 H 0.35 4.92 6.95 -39.29 -0.27 4.65 16 31 H 0.09 1.26 5.72 -51.93 -0.30 0.96 16 32 H 0.10 1.45 5.14 -51.93 -0.27 1.18 16 33 H 0.18 1.53 8.03 -52.49 -0.42 1.10 16 34 H 0.16 0.47 8.06 -52.49 -0.42 0.05 16 35 H 0.16 0.23 8.06 -52.48 -0.42 -0.20 16 36 H 0.17 1.28 7.77 -52.49 -0.41 0.87 16 37 H 0.33 4.30 8.90 45.56 0.41 4.71 16 38 H 0.33 4.68 8.90 45.56 0.41 5.08 16 39 H 0.14 3.18 5.84 -52.48 -0.31 2.88 16 LS Contribution 329.30 15.07 4.96 4.96 Total: -1.00 -47.44 329.30 -7.17 -54.61 By element: Atomic # 1 Polarization: 29.90 SS G_CDS: -4.95 Total: 24.95 kcal Atomic # 6 Polarization: 18.44 SS G_CDS: -4.27 Total: 14.17 kcal Atomic # 7 Polarization: -23.06 SS G_CDS: -0.46 Total: -23.52 kcal Atomic # 8 Polarization: -72.73 SS G_CDS: -2.45 Total: -75.18 kcal Total LS contribution 4.96 Total: 4.96 kcal Total: -47.44 -7.17 -54.61 kcal The number of atoms in the molecule is 39 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. REAL300018446686.mol2 40 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 155.112 kcal (2) G-P(sol) polarization free energy of solvation -47.443 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 107.669 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -7.169 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.611 kcal (6) G-S(sol) free energy of system = (1) + (5) 100.500 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.92 seconds