Wall clock time and date at job start Thu Jan 16 2020 23:02:21 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 1.22364 * 1 3 3 O 1.22363 * 119.99801 * 2 1 4 4 C 1.47045 * 120.00016 * 180.02562 * 2 1 3 5 5 C 1.39910 * 120.19011 * 0.27194 * 4 2 1 6 6 C 1.38300 * 119.82938 * 180.27544 * 5 4 2 7 7 N 1.40028 * 119.88737 * 179.70800 * 6 5 4 8 8 C 1.46503 * 120.00090 * 180.02562 * 7 6 5 9 9 C 1.50696 * 109.46996 * 179.97438 * 8 7 6 10 10 C 1.38368 * 119.88154 * 269.72461 * 9 8 7 11 11 C 1.37974 * 120.12336 * 179.76579 * 10 9 8 12 12 C 1.39386 * 119.87726 * 0.53164 * 11 10 9 13 Xx 1.57004 * 120.12355 * 179.70138 * 12 11 10 14 13 O 1.41993 * 119.99999 * 180.02562 * 13 12 11 15 14 O 1.41997 * 119.99669 * 0.02562 * 13 12 11 16 15 C 1.39388 * 119.75792 * 359.71991 * 12 11 10 17 16 C 1.37978 * 119.87792 * 0.02562 * 16 12 11 18 17 C 1.39180 * 120.22825 * 359.71894 * 6 5 4 19 18 C 1.37937 * 120.39466 * 359.97438 * 18 6 5 20 19 C 1.38897 * 120.15738 * 0.03577 * 19 18 6 21 20 N 1.38985 * 120.11543 * 179.97438 * 20 19 18 22 21 C 1.46847 * 110.99954 * 64.20717 * 21 20 19 23 22 C 1.53044 * 109.52516 * 174.16322 * 22 21 20 24 23 C 1.53121 * 109.27467 * 59.18169 * 23 22 21 25 24 C 1.53118 * 109.15998 * 302.34543 * 24 23 22 26 25 C 1.46848 * 110.99947 * 300.00124 * 21 20 19 27 26 H 1.08002 * 120.08573 * 359.97438 * 5 4 2 28 27 H 0.97006 * 119.99543 * 0.02562 * 7 6 5 29 28 H 1.09003 * 109.46715 * 299.99603 * 8 7 6 30 29 H 1.08996 * 109.46690 * 59.99309 * 8 7 6 31 30 H 1.08003 * 119.93424 * 0.02562 * 10 9 8 32 31 H 1.08010 * 120.06110 * 180.23180 * 11 10 9 33 32 H 0.96706 * 113.99995 * 179.97438 * 14 13 12 34 33 H 0.96697 * 114.00034 * 180.02562 * 15 13 12 35 34 H 1.08002 * 120.06723 * 180.02562 * 16 12 11 36 35 H 1.07995 * 119.94068 * 179.97438 * 17 16 12 37 36 H 1.07997 * 119.80407 * 179.97438 * 18 6 5 38 37 H 1.07998 * 119.92129 * 180.02562 * 19 18 6 39 38 H 1.08999 * 109.46628 * 294.17880 * 22 21 20 40 39 H 1.08999 * 109.46432 * 54.15144 * 22 21 20 41 40 H 1.08996 * 109.50067 * 299.23984 * 23 22 21 42 41 H 1.08994 * 109.53764 * 179.13798 * 23 22 21 43 42 H 1.09003 * 109.52232 * 182.44622 * 24 23 22 44 43 H 1.08992 * 109.57642 * 62.28071 * 24 23 22 45 44 H 1.09003 * 109.50364 * 297.71159 * 25 24 23 46 45 H 1.09002 * 109.53418 * 177.61821 * 25 24 23 47 46 H 1.08997 * 109.46650 * 305.85658 * 26 21 20 48 47 H 1.09003 * 109.46298 * 65.83085 * 26 21 20 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 1.2236 0.0000 0.0000 3 8 1.8354 1.0597 0.0000 4 6 1.9589 -1.2734 -0.0006 5 6 1.2634 -2.4874 -0.0069 6 6 1.9623 -3.6808 -0.0016 7 7 1.2674 -4.8964 -0.0017 8 6 2.0054 -6.1620 0.0045 9 6 1.0310 -7.3116 0.0037 10 6 0.5850 -7.8381 1.2030 11 6 -0.3108 -8.8875 1.2081 12 6 -0.7580 -9.4245 0.0021 13 8 -2.2254 -11.1686 -1.2289 14 8 -2.2355 -11.1619 1.2305 15 6 -0.3014 -8.8937 -1.2032 16 6 0.5903 -7.8408 -1.1966 17 6 3.3541 -3.6776 0.0041 18 6 4.0493 -2.4862 0.0039 19 6 3.3637 -1.2782 -0.0011 20 7 4.0650 -0.0783 -0.0008 21 6 4.8504 0.0726 -1.2324 22 6 5.4912 1.4621 -1.2634 23 6 6.3927 1.6304 -0.0372 24 6 5.5605 1.4206 1.2309 25 6 4.9177 0.0325 1.1896 26 1 0.1834 -2.4926 -0.0109 27 1 0.2974 -4.9005 -0.0058 28 1 2.6360 -6.2191 -0.8828 29 1 2.6285 -6.2148 0.8972 30 1 0.9356 -7.4241 2.1369 31 1 -0.6611 -9.2952 2.1449 32 1 -2.8466 -11.9029 -1.1284 33 1 -2.8558 -11.8967 1.1290 34 1 -0.6450 -9.3057 -2.1405 35 1 0.9451 -7.4290 -2.1298 36 1 3.8931 -4.6134 0.0086 37 1 5.1293 -2.4926 0.0079 38 1 5.6307 -0.6879 -1.2610 39 1 4.1967 -0.0452 -2.0967 40 1 4.7109 2.2230 -1.2487 41 1 6.0865 1.5688 -2.1701 42 1 6.8172 2.6344 -0.0323 43 1 7.1965 0.8951 -0.0712 44 1 4.7814 2.1810 1.2849 45 1 6.2051 1.4973 2.1066 46 1 4.3131 -0.1146 2.0845 47 1 5.6979 -0.7278 1.1495 There are 66 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 66 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 REAL300018049864.mol2 48 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Thu Jan 16 2020 23:02:21 Heat of formation + Delta-G solvation = 56.803618 kcal Electronic energy + Delta-G solvation = -30798.958382 eV Core-core repulsion = 26375.354290 eV Total energy + Delta-G solvation = -4423.604093 eV No. of doubly occupied orbitals = 66 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 342.176 amu Computer time = 5.74 seconds Orbital eigenvalues (eV) -40.48829 -39.60279 -37.89070 -36.58024 -35.21455 -33.15096 -32.25723 -32.21658 -31.82097 -31.62461 -31.27439 -30.33344 -30.08513 -27.70765 -25.54941 -23.68465 -23.54335 -22.91450 -22.54338 -21.68149 -20.79655 -19.14650 -18.27100 -17.36466 -16.47253 -16.39379 -15.91622 -15.67201 -15.53410 -14.66993 -14.65383 -14.43442 -14.34114 -14.16051 -14.15183 -13.87473 -13.84853 -13.77592 -13.36327 -13.24856 -13.07896 -12.64429 -12.61901 -12.47443 -12.25357 -12.19683 -11.80873 -11.59447 -11.57412 -10.75960 -10.72655 -10.38898 -10.32521 -10.28184 -10.17146 -10.07576 -10.02090 -9.87963 -9.48856 -9.14238 -8.04008 -7.63116 -7.33056 -7.19272 -6.94306 -6.77035 -5.49685 -2.25491 -0.04703 0.18099 1.97708 2.09264 2.46147 3.53808 3.59345 3.77800 3.88275 4.02918 4.14862 4.32305 4.56283 4.69662 4.93317 5.01844 5.02979 5.18640 5.22185 5.26484 5.30049 5.32174 5.37180 5.47952 5.58178 5.58529 5.69287 5.84185 5.90553 5.97018 6.02866 6.03130 6.18180 6.23964 6.29305 6.33657 6.35911 6.41437 6.54807 6.64835 6.69028 6.76818 6.87686 6.91556 7.28532 7.31497 7.46613 7.50015 7.66751 7.83907 7.86525 8.42442 10.72203 11.20451 Molecular weight = 342.18amu Principal moments of inertia in cm(-1) A = 0.021238 B = 0.002081 C = 0.002002 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1318.089499 B =13450.832548 C =13981.309167 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.704 6.704 2 C 0.516 3.484 3 O -0.644 6.644 4 C -0.066 4.066 5 C -0.147 4.147 6 C 0.185 3.815 7 N -0.756 5.756 8 C 0.172 3.828 9 C -0.090 4.090 10 C -0.056 4.056 11 C -0.109 4.109 12 C 0.327 3.673 13 O -0.676 6.676 14 O -0.676 6.676 15 C -0.109 4.109 16 C -0.056 4.056 17 C -0.192 4.192 18 C -0.128 4.128 19 C 0.072 3.928 20 N -0.456 5.456 21 C 0.073 3.927 22 C -0.116 4.116 23 C -0.115 4.115 24 C -0.116 4.116 25 C 0.071 3.929 26 H 0.126 0.874 27 H 0.399 0.601 28 H 0.074 0.926 29 H 0.074 0.926 30 H 0.170 0.830 31 H 0.174 0.826 32 H 0.333 0.667 33 H 0.333 0.667 34 H 0.174 0.826 35 H 0.170 0.830 36 H 0.109 0.891 37 H 0.108 0.892 38 H 0.018 0.982 39 H 0.068 0.932 40 H 0.079 0.921 41 H 0.057 0.943 42 H 0.057 0.943 43 H 0.051 0.949 44 H 0.078 0.922 45 H 0.057 0.943 46 H 0.068 0.932 47 H 0.019 0.981 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 10.153 -14.654 -0.047 17.827 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 -0.623 6.623 2 C 0.350 3.650 3 O -0.557 6.557 4 C -0.070 4.070 5 C -0.170 4.170 6 C 0.087 3.913 7 N -0.391 5.391 8 C 0.047 3.953 9 C -0.090 4.090 10 C -0.074 4.074 11 C -0.126 4.126 12 C 0.317 3.683 13 O -0.506 6.506 14 O -0.506 6.506 15 C -0.126 4.126 16 C -0.074 4.074 17 C -0.215 4.215 18 C -0.149 4.149 19 C -0.024 4.024 20 N -0.175 5.175 21 C -0.054 4.054 22 C -0.154 4.154 23 C -0.153 4.153 24 C -0.154 4.154 25 C -0.056 4.056 26 H 0.144 0.856 27 H 0.234 0.766 28 H 0.092 0.908 29 H 0.092 0.908 30 H 0.187 0.813 31 H 0.192 0.808 32 H 0.167 0.833 33 H 0.167 0.833 34 H 0.192 0.808 35 H 0.187 0.813 36 H 0.127 0.873 37 H 0.126 0.874 38 H 0.036 0.964 39 H 0.087 0.913 40 H 0.098 0.902 41 H 0.075 0.925 42 H 0.076 0.924 43 H 0.069 0.931 44 H 0.097 0.903 45 H 0.075 0.925 46 H 0.087 0.913 47 H 0.037 0.963 Dipole moment (debyes) X Y Z Total from point charges 10.764 -12.841 -0.030 16.756 hybrid contribution -1.181 -3.047 -0.021 3.268 sum 9.583 -15.889 -0.051 18.555 Atomic orbital electron populations 1.90728 1.17690 1.90366 1.63532 1.16537 0.85609 0.84937 0.77899 1.90780 1.73545 1.32393 1.58964 1.22906 0.93028 0.99149 0.91872 1.20932 1.00168 0.89804 1.06098 1.17700 0.91168 0.85063 0.97375 1.44466 1.07698 1.01240 1.85724 1.20071 0.91834 0.80433 1.02929 1.20559 0.98102 0.97604 0.92772 1.21274 0.93905 0.92177 1.00033 1.21709 0.96659 0.95142 0.99129 1.28671 0.78085 0.68199 0.93372 1.93494 1.67837 1.55052 1.34173 1.93493 1.67853 1.55041 1.34167 1.21710 0.96622 0.95166 0.99145 1.21276 0.94031 0.92065 1.00018 1.20251 0.91780 0.97433 1.12005 1.21356 0.98823 0.93089 1.01593 1.18746 0.92697 0.87411 1.03586 1.58904 1.25891 1.31947 1.00796 1.21969 0.94619 0.95753 0.93066 1.21566 0.98813 0.98232 0.96741 1.21530 0.97502 1.00617 0.95663 1.21565 0.99015 0.98175 0.96595 1.21994 0.93996 0.95834 0.93807 0.85583 0.76580 0.90794 0.90799 0.81307 0.80837 0.83255 0.83255 0.80841 0.81309 0.87306 0.87354 0.96357 0.91314 0.90244 0.92453 0.92393 0.93069 0.90307 0.92451 0.91349 0.96308 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 58. 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 -0.70 -24.98 17.24 -20.60 -0.36 -25.33 16 2 C 0.52 16.79 7.99 34.30 0.27 17.07 16 3 O -0.64 -22.12 15.91 -20.60 -0.33 -22.44 16 4 C -0.07 -1.69 5.89 -104.86 -0.62 -2.31 16 5 C -0.15 -3.17 9.43 -38.93 -0.37 -3.54 16 6 C 0.19 3.00 6.65 -83.74 -0.56 2.44 16 7 N -0.76 -8.41 5.74 -59.80 -0.34 -8.75 16 8 C 0.17 1.19 5.03 -5.19 -0.03 1.16 16 9 C -0.09 -0.48 5.26 -104.53 -0.55 -1.03 16 10 C -0.06 -0.27 9.68 -39.63 -0.38 -0.66 16 11 C -0.11 -0.74 9.75 -39.25 -0.38 -1.12 16 12 C 0.33 3.06 9.79 -38.73 -0.38 2.68 16 13 O -0.68 -10.80 17.25 -57.73 -1.00 -11.80 16 14 O -0.68 -10.81 17.25 -57.73 -1.00 -11.80 16 15 C -0.11 -0.74 9.75 -39.25 -0.38 -1.12 16 16 C -0.06 -0.27 9.68 -39.63 -0.38 -0.66 16 17 C -0.19 -2.93 9.30 -39.34 -0.37 -3.30 16 18 C -0.13 -2.24 8.66 -39.45 -0.34 -2.58 16 19 C 0.07 1.58 4.68 -83.53 -0.39 1.19 16 20 N -0.46 -9.86 2.54 -170.87 -0.43 -10.30 16 21 C 0.07 1.35 5.16 -3.83 -0.02 1.33 16 22 C -0.12 -1.87 6.09 -26.65 -0.16 -2.04 16 23 C -0.12 -1.64 6.00 -26.61 -0.16 -1.80 16 24 C -0.12 -1.86 6.09 -26.65 -0.16 -2.02 16 25 C 0.07 1.29 5.11 -3.83 -0.02 1.27 16 26 H 0.13 2.81 7.65 -52.49 -0.40 2.41 16 27 H 0.40 4.24 8.47 -40.82 -0.35 3.89 16 28 H 0.07 0.47 7.88 -51.93 -0.41 0.06 16 29 H 0.07 0.47 7.88 -51.93 -0.41 0.06 16 30 H 0.17 0.51 8.06 -52.48 -0.42 0.08 16 31 H 0.17 1.17 7.77 -52.48 -0.41 0.76 16 32 H 0.33 4.39 8.90 45.56 0.41 4.80 16 33 H 0.33 4.39 8.90 45.56 0.41 4.80 16 34 H 0.17 1.17 7.77 -52.49 -0.41 0.76 16 35 H 0.17 0.50 8.06 -52.49 -0.42 0.08 16 36 H 0.11 1.28 6.70 -52.49 -0.35 0.93 16 37 H 0.11 1.67 7.10 -52.49 -0.37 1.30 16 38 H 0.02 0.30 7.53 -51.93 -0.39 -0.09 16 39 H 0.07 1.37 8.10 -51.93 -0.42 0.95 16 40 H 0.08 1.49 8.14 -51.93 -0.42 1.07 16 41 H 0.06 0.77 8.14 -51.93 -0.42 0.35 16 42 H 0.06 0.73 8.14 -51.93 -0.42 0.30 16 43 H 0.05 0.65 8.14 -51.93 -0.42 0.23 16 44 H 0.08 1.47 8.14 -51.93 -0.42 1.04 16 45 H 0.06 0.76 8.14 -51.93 -0.42 0.34 16 46 H 0.07 1.34 8.10 -51.93 -0.42 0.92 16 47 H 0.02 0.31 7.32 -51.93 -0.38 -0.07 16 LS Contribution 391.00 15.07 5.89 5.89 Total: -1.00 -44.36 391.00 -10.23 -54.59 By element: Atomic # 1 Polarization: 32.24 SS G_CDS: -7.29 Total: 24.95 kcal Atomic # 6 Polarization: 10.37 SS G_CDS: -5.38 Total: 5.00 kcal Atomic # 7 Polarization: -18.27 SS G_CDS: -0.78 Total: -19.05 kcal Atomic # 8 Polarization: -68.71 SS G_CDS: -2.67 Total: -71.38 kcal Total LS contribution 5.89 Total: 5.89 kcal Total: -44.36 -10.23 -54.59 kcal The number of atoms in the molecule is 47 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. REAL300018049864.mol2 48 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 111.390 kcal (2) G-P(sol) polarization free energy of solvation -44.361 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 67.029 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -10.226 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -54.586 kcal (6) G-S(sol) free energy of system = (1) + (5) 56.804 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 5.74 seconds