Wall clock time and date at job start Mon Jan 13 2020 17:52:04 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 1.21284 * 1 3 3 C 1.50701 * 120.00429 * 2 1 4 4 C 1.52999 * 109.47087 * 359.97438 * 3 2 1 5 5 C 1.50692 * 109.47372 * 180.02562 * 4 3 2 6 6 C 1.38066 * 120.14319 * 264.98270 * 5 4 3 7 7 C 1.38397 * 120.05858 * 180.02562 * 6 5 4 8 8 C 1.38371 * 120.37479 * 0.02562 * 7 6 5 9 9 C 1.38041 * 120.05356 * 359.93116 * 8 7 6 10 10 C 1.39094 * 120.14625 * 85.00152 * 5 4 3 11 Xx 1.57026 * 132.96930 * 359.96683 * 10 5 4 12 11 O 1.41996 * 126.47963 * 359.97147 * 11 10 5 13 12 O 1.42107 * 107.04065 * 180.02562 * 11 10 5 14 13 C 1.42665 * 108.78640 * 359.97438 * 13 11 10 15 14 N 1.34779 * 120.00035 * 179.97438 * 2 1 3 16 15 C 1.39945 * 119.99615 * 355.39164 * 15 2 1 17 16 C 1.38920 * 120.00961 * 214.81981 * 16 15 2 18 17 C 1.38211 * 120.16496 * 179.79108 * 17 16 15 19 18 C 1.38054 * 120.18920 * 0.45623 * 18 17 16 20 19 C 1.39353 * 120.02141 * 359.79765 * 19 18 17 21 20 C 1.48490 * 120.07955 * 179.97438 * 20 19 18 22 21 N 1.32845 * 126.65730 * 179.70992 * 21 20 19 23 22 N 1.28938 * 107.55272 * 179.89206 * 22 21 20 24 23 N 1.28736 * 109.10486 * 0.37297 * 23 22 21 25 24 N 1.28937 * 109.10568 * 359.76432 * 24 23 22 26 25 C 1.38694 * 120.01706 * 35.09247 * 16 15 2 27 26 H 1.09000 * 109.46973 * 239.99740 * 3 2 1 28 27 H 1.08999 * 109.47707 * 119.99428 * 3 2 1 29 28 H 1.09007 * 109.46876 * 60.00130 * 4 3 2 30 29 H 1.08999 * 109.47149 * 300.00711 * 4 3 2 31 30 H 1.07998 * 119.97492 * 0.04127 * 6 5 4 32 31 H 1.07998 * 119.81395 * 180.02562 * 7 6 5 33 32 H 1.08005 * 119.95715 * 180.02562 * 8 7 6 34 33 H 0.96696 * 114.00110 * 180.02562 * 12 11 10 35 34 H 1.08991 * 109.50277 * 119.98630 * 14 13 11 36 35 H 1.09000 * 109.50160 * 240.06163 * 14 13 11 37 36 H 0.97000 * 120.00287 * 175.38510 * 15 2 1 38 37 H 1.08008 * 119.91709 * 359.97438 * 17 16 15 39 38 H 1.08005 * 119.90656 * 180.22997 * 18 17 16 40 39 H 1.08001 * 119.99260 * 179.76782 * 19 18 17 41 40 H 1.08002 * 120.09192 * 359.97438 * 26 16 15 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 1.9664 1.3050 0.0000 4 6 0.9723 2.4680 -0.0006 5 6 1.7258 3.7730 -0.0013 6 6 1.9820 4.4263 1.1878 7 6 2.6737 5.6250 1.1851 8 6 3.1123 6.1771 -0.0055 9 6 2.8624 5.5321 -1.2001 10 6 2.1659 4.3250 -1.1998 11 8 1.4201 2.6833 -3.1701 12 8 2.7016 4.8495 -3.4869 13 6 3.2029 5.8711 -2.6265 14 7 1.8867 -1.1672 0.0005 15 6 1.1903 -2.3771 0.0984 16 6 1.7462 -3.4446 0.7923 17 6 1.0594 -4.6396 0.8946 18 6 -0.1784 -4.7819 0.3001 19 6 -0.7411 -3.7180 -0.4022 20 6 -2.0721 -3.8699 -1.0427 21 7 -2.7294 -2.9458 -1.7347 22 7 -3.8418 -3.4693 -2.1235 23 7 -3.9095 -4.6814 -1.6954 24 7 -2.8393 -4.9544 -1.0300 25 6 -0.0525 -2.5129 -0.5019 26 1 2.5931 1.3627 -0.8900 27 1 2.5931 1.3629 0.8900 28 1 0.3453 2.4105 0.8892 29 1 0.3459 2.4101 -0.8908 30 1 1.6425 4.0014 2.1209 31 1 2.8723 6.1324 2.1176 32 1 3.6518 7.1127 0.0003 33 1 1.4563 2.5762 -4.1304 34 1 4.2852 5.9400 -2.7356 35 1 2.7489 6.8258 -2.8921 36 1 2.8544 -1.1687 -0.0671 37 1 2.7163 -3.3394 1.2554 38 1 1.4939 -5.4656 1.4382 39 1 -0.7107 -5.7184 0.3790 40 1 -0.4847 -1.6855 -1.0452 There are 63 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 63 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 REAL300019650446.mol2 41 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 17:52:04 Heat of formation + Delta-G solvation = 184.384953 kcal Electronic energy + Delta-G solvation = -29058.767100 eV Core-core repulsion = 24689.496625 eV Total energy + Delta-G solvation = -4369.270475 eV No. of doubly occupied orbitals = 63 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 337.131 amu Computer time = 2.26 seconds Orbital eigenvalues (eV) -40.99621 -40.64348 -40.13938 -38.09349 -35.73982 -34.67309 -34.28419 -32.36308 -31.48486 -31.25520 -30.79896 -30.54053 -29.04040 -28.12573 -26.03940 -25.34854 -22.95449 -22.55992 -22.12124 -21.19341 -20.51723 -19.85285 -19.71623 -17.47063 -17.04496 -16.65677 -16.59289 -15.77920 -15.50325 -15.28299 -15.18701 -14.81244 -14.55164 -14.24728 -14.17278 -14.04534 -13.82324 -13.70761 -13.44364 -13.38116 -13.00560 -12.96224 -12.40055 -12.24626 -11.95989 -11.86371 -11.41563 -11.24340 -11.03594 -10.82484 -10.21891 -10.13025 -10.11985 -9.95353 -9.56052 -9.33171 -9.03968 -8.93394 -8.91132 -8.35619 -8.34487 -7.83061 -7.13225 -5.79978 -2.20863 0.11964 0.18557 1.64944 1.88776 2.55159 2.70091 3.06161 3.58182 3.67025 3.93157 4.01684 4.11158 4.20548 4.42529 4.55536 4.59610 4.76060 4.80598 4.92771 4.97361 5.13535 5.16569 5.19003 5.22558 5.26680 5.33920 5.36629 5.41485 5.57583 5.62051 5.67277 5.84746 5.88711 5.92662 6.11024 6.23703 6.44517 6.65980 6.73404 6.89822 7.05820 7.10170 7.48019 7.51645 7.69116 7.97600 8.03884 8.22232 8.57422 11.34001 Molecular weight = 337.13amu Principal moments of inertia in cm(-1) A = 0.015069 B = 0.002571 C = 0.002379 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1857.654741 B =10888.444048 C =11764.727439 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.503 6.503 2 C 0.508 3.492 3 C -0.132 4.132 4 C -0.072 4.072 5 C -0.077 4.077 6 C -0.085 4.085 7 C -0.098 4.098 8 C -0.105 4.105 9 C -0.078 4.078 10 C 0.256 3.744 11 O -0.525 6.525 12 O -0.468 6.468 13 C 0.092 3.908 14 N -0.672 5.672 15 C 0.132 3.868 16 C -0.161 4.161 17 C -0.106 4.106 18 C -0.116 4.116 19 C 0.062 3.938 20 C 0.080 3.920 21 N -0.363 5.363 22 N -0.192 5.192 23 N -0.193 5.193 24 N -0.371 5.371 25 C -0.102 4.102 26 H 0.101 0.899 27 H 0.098 0.902 28 H 0.097 0.903 29 H 0.104 0.896 30 H 0.163 0.837 31 H 0.152 0.848 32 H 0.160 0.840 33 H 0.358 0.642 34 H 0.067 0.933 35 H 0.067 0.933 36 H 0.407 0.593 37 H 0.118 0.882 38 H 0.123 0.877 39 H 0.129 0.871 40 H 0.146 0.854 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 23.277 21.777 11.409 33.856 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 -0.376 6.376 2 C 0.294 3.706 3 C -0.172 4.172 4 C -0.110 4.110 5 C -0.077 4.077 6 C -0.103 4.103 7 C -0.115 4.115 8 C -0.123 4.123 9 C -0.079 4.079 10 C 0.241 3.759 11 O -0.359 6.359 12 O -0.408 6.408 13 C 0.010 3.990 14 N -0.317 5.317 15 C 0.039 3.961 16 C -0.182 4.182 17 C -0.125 4.125 18 C -0.137 4.137 19 C 0.058 3.942 20 C -0.198 4.198 21 N -0.229 5.229 22 N -0.183 5.183 23 N -0.184 5.184 24 N -0.237 5.237 25 C -0.124 4.124 26 H 0.120 0.880 27 H 0.116 0.884 28 H 0.116 0.884 29 H 0.123 0.877 30 H 0.181 0.819 31 H 0.169 0.831 32 H 0.177 0.823 33 H 0.195 0.805 34 H 0.084 0.916 35 H 0.085 0.915 36 H 0.242 0.758 37 H 0.136 0.864 38 H 0.141 0.859 39 H 0.147 0.853 40 H 0.164 0.836 Dipole moment (debyes) X Y Z Total from point charges 21.242 21.671 11.395 32.414 hybrid contribution 1.242 -0.168 -0.747 1.459 sum 22.484 21.503 10.648 32.883 Atomic orbital electron populations 1.90843 1.13568 1.86993 1.46243 1.20619 0.88507 0.85113 0.76318 1.21614 0.99045 0.91461 1.05038 1.20489 0.96733 0.86773 1.06966 1.20641 0.99617 1.00063 0.87371 1.21254 0.99199 0.95012 0.94841 1.21496 0.95938 0.95097 0.99013 1.21095 1.01037 1.00981 0.89198 1.23354 0.96333 0.89797 0.98402 1.30683 1.00750 0.85502 0.58967 1.93476 1.78341 1.37792 1.26275 1.94977 1.78349 1.37940 1.29502 1.20555 0.98709 0.94954 0.84734 1.43372 1.10298 1.04417 1.73647 1.17532 0.93930 0.85466 0.99176 1.20691 1.01135 0.93824 1.02530 1.20736 0.94802 0.96798 1.00154 1.21218 0.95345 0.99159 0.97980 1.17533 0.89871 0.92642 0.94163 1.23692 0.97991 0.91032 1.07095 1.74918 1.03065 1.29453 1.15436 1.77945 1.13796 1.04150 1.22435 1.77914 1.16693 1.10793 1.12952 1.74832 1.01689 1.26622 1.20559 1.21307 0.93786 0.98128 0.99193 0.88030 0.88411 0.88441 0.87737 0.81930 0.83067 0.82306 0.80470 0.91571 0.91505 0.75827 0.86436 0.85932 0.85265 0.83608 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 29. 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 -0.50 -9.94 13.42 5.55 0.07 -9.87 16 2 C 0.51 7.30 7.67 -10.98 -0.08 7.21 16 3 C -0.13 -1.23 5.68 -27.88 -0.16 -1.39 16 4 C -0.07 -0.72 4.62 -27.89 -0.13 -0.85 16 5 C -0.08 -0.58 5.16 -104.37 -0.54 -1.12 16 6 C -0.09 -0.34 9.69 -39.59 -0.38 -0.72 16 7 C -0.10 -0.24 10.04 -39.47 -0.40 -0.64 16 8 C -0.11 -0.38 10.04 -39.60 -0.40 -0.77 16 9 C -0.08 -0.58 6.31 -104.36 -0.66 -1.24 16 10 C 0.26 2.55 9.97 -38.85 -0.39 2.16 16 11 O -0.53 -8.54 17.75 -56.57 -1.00 -9.54 16 12 O -0.47 -7.24 15.05 -56.57 -0.85 -8.09 16 13 C 0.09 0.89 7.74 35.92 0.28 1.17 16 14 N -0.67 -8.91 5.34 -9.89 -0.05 -8.96 16 15 C 0.13 2.29 6.29 -83.73 -0.53 1.76 16 16 C -0.16 -2.39 9.96 -39.34 -0.39 -2.78 16 17 C -0.11 -1.71 10.03 -39.66 -0.40 -2.11 16 18 C -0.12 -2.41 9.70 -39.23 -0.38 -2.79 16 19 C 0.06 1.54 5.87 -104.92 -0.62 0.93 16 20 C 0.08 2.41 7.93 -156.44 -1.24 1.17 16 21 N -0.36 -11.85 12.15 32.14 0.39 -11.46 16 22 N -0.19 -6.44 13.46 60.35 0.81 -5.63 16 23 N -0.19 -6.38 13.46 60.35 0.81 -5.57 16 24 N -0.37 -11.76 12.15 32.14 0.39 -11.37 16 25 C -0.10 -2.31 8.35 -39.07 -0.33 -2.63 16 26 H 0.10 0.95 8.14 -51.93 -0.42 0.52 16 27 H 0.10 0.55 8.14 -51.93 -0.42 0.13 16 28 H 0.10 0.89 8.01 -51.93 -0.42 0.47 16 29 H 0.10 1.43 7.29 -51.93 -0.38 1.06 16 30 H 0.16 0.27 8.06 -52.49 -0.42 -0.16 16 31 H 0.15 -0.08 8.06 -52.49 -0.42 -0.50 16 32 H 0.16 0.11 8.06 -52.48 -0.42 -0.32 16 33 H 0.36 4.95 9.30 45.56 0.42 5.37 16 34 H 0.07 0.53 8.14 -51.93 -0.42 0.10 16 35 H 0.07 0.55 8.14 -51.93 -0.42 0.13 16 36 H 0.41 3.59 8.82 -40.82 -0.36 3.23 16 37 H 0.12 1.28 8.06 -52.48 -0.42 0.86 16 38 H 0.12 1.53 8.06 -52.48 -0.42 1.11 16 39 H 0.13 2.70 7.88 -52.49 -0.41 2.28 16 40 H 0.15 3.71 6.04 -52.49 -0.32 3.40 16 LS Contribution 358.01 15.07 5.40 5.40 Total: -1.00 -43.99 358.01 -6.04 -50.03 By element: Atomic # 1 Polarization: 22.96 SS G_CDS: -5.27 Total: 17.69 kcal Atomic # 6 Polarization: 4.10 SS G_CDS: -6.73 Total: -2.63 kcal Atomic # 7 Polarization: -45.34 SS G_CDS: 2.35 Total: -42.99 kcal Atomic # 8 Polarization: -25.72 SS G_CDS: -1.78 Total: -27.50 kcal Total LS contribution 5.40 Total: 5.40 kcal Total: -43.99 -6.04 -50.03 kcal The number of atoms in the molecule is 40 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. REAL300019650446.mol2 41 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 234.413 kcal (2) G-P(sol) polarization free energy of solvation -43.993 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 190.421 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.036 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -50.029 kcal (6) G-S(sol) free energy of system = (1) + (5) 184.385 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.26 seconds