Wall clock time and date at job start Thu Jan 16 2020 23:58:43 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 C 2 2 O 1.42898 * 1 3 3 C 1.35904 * 116.99918 * 2 1 4 4 C 1.38710 * 120.05652 * 359.97438 * 3 2 1 5 5 C 1.38163 * 119.94283 * 180.02562 * 4 3 2 6 6 C 1.38243 * 120.05458 * 0.02562 * 5 4 3 7 7 C 1.38282 * 120.11616 * 359.95307 * 6 5 4 8 8 C 1.50706 * 119.97449 * 179.97438 * 7 6 5 9 9 H 1.09001 * 109.46758 * 160.00025 * 8 7 6 10 10 N 1.46903 * 109.46830 * 40.00454 * 8 7 6 11 11 H 1.00890 * 109.46887 * 294.99900 * 10 8 7 12 12 H 1.00897 * 109.46708 * 54.99888 * 10 8 7 13 13 C 1.46898 * 109.46801 * 174.99621 * 10 8 7 14 14 C 1.50699 * 109.47023 * 179.97438 * 13 10 8 15 15 C 1.38373 * 119.87785 * 269.72683 * 14 13 10 16 16 C 1.37974 * 120.12038 * 179.76335 * 15 14 13 17 17 C 1.39398 * 119.87763 * 0.53169 * 16 15 14 18 Xx 1.56997 * 120.12253 * 179.69914 * 17 16 15 19 18 O 1.42000 * 120.00118 * 180.02562 * 18 17 16 20 19 O 1.42003 * 119.99945 * 0.02694 * 18 17 16 21 20 C 1.39388 * 119.75418 * 359.72164 * 17 16 15 22 21 C 1.37971 * 119.87854 * 0.02562 * 21 17 16 23 22 C 1.50693 * 109.47126 * 280.00161 * 8 7 6 24 23 O 1.21923 * 120.00508 * 269.99864 * 23 8 7 25 24 O 1.21924 * 119.99905 * 89.72916 * 23 8 7 26 25 C 1.38123 * 120.05350 * 0.28045 * 7 6 5 27 26 H 1.08997 * 109.47127 * 179.97438 * 1 2 3 28 27 H 1.08999 * 109.47003 * 300.00234 * 1 2 3 29 28 H 1.09004 * 109.46842 * 59.99984 * 1 2 3 30 29 H 1.07995 * 120.02520 * 0.02562 * 4 3 2 31 30 H 1.08005 * 119.97319 * 180.02562 * 5 4 3 32 31 H 1.08010 * 119.94056 * 179.97438 * 6 5 4 33 32 H 1.09001 * 109.47401 * 300.00190 * 13 10 8 34 33 H 1.09000 * 109.46950 * 60.00135 * 13 10 8 35 34 H 1.07997 * 119.93725 * 0.02562 * 15 14 13 36 35 H 1.08001 * 120.06346 * 180.23925 * 16 15 14 37 36 H 0.96697 * 113.99575 * 180.02562 * 19 18 17 38 37 H 0.96697 * 113.99860 * 180.02562 * 20 18 17 39 38 H 1.08000 * 120.06169 * 179.97438 * 21 17 16 40 39 H 1.08004 * 119.93775 * 180.02562 * 22 21 17 41 40 H 1.08003 * 120.03000 * 179.72019 * 26 7 6 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 6 0.0000 0.0000 0.0000 2 8 1.4290 0.0000 0.0000 3 6 2.0460 1.2109 0.0000 4 6 1.2916 2.3750 -0.0005 5 6 1.9213 3.6048 -0.0011 6 6 3.3019 3.6757 -0.0016 7 6 4.0562 2.5168 -0.0006 8 6 5.5611 2.5978 -0.0018 9 1 5.9760 1.6535 0.3506 10 7 5.9936 3.6847 0.8868 11 1 5.6783 4.5682 0.5155 12 1 5.5988 3.5456 1.8049 13 6 7.4596 3.6874 0.9795 14 6 7.9033 4.8027 1.8906 15 6 8.1697 6.0556 1.3672 16 6 8.5716 7.0817 2.1974 17 6 8.7197 6.8514 3.5643 18 8 9.3341 7.7754 5.9051 19 8 9.4523 9.3012 3.9797 20 6 8.4551 5.5860 4.0853 21 6 8.0488 4.5686 3.2465 22 6 6.0484 2.8694 -1.4017 23 8 6.3014 1.9408 -2.1501 24 8 6.1850 4.0179 -1.7875 25 6 3.4315 1.2849 -0.0050 26 1 -0.3633 -1.0276 -0.0005 27 1 -0.3633 0.5139 0.8900 28 1 -0.3633 0.5139 -0.8900 29 1 0.2131 2.3200 -0.0005 30 1 1.3344 4.5115 -0.0011 31 1 3.7922 4.6381 -0.0024 32 1 7.8001 2.7328 1.3806 33 1 7.8860 3.8375 -0.0124 34 1 8.0588 6.2318 0.3074 35 1 8.7756 8.0603 1.7885 36 1 9.6227 8.5497 6.4072 37 1 9.7319 9.9499 4.6400 38 1 8.5686 5.4019 5.1434 39 1 7.8430 3.5878 3.6493 40 1 4.0211 0.3799 -0.0088 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=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 REAL300018351487.mol2 41 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 23:58:43 Heat of formation + Delta-G solvation = 86.220495 kcal Electronic energy + Delta-G solvation = -26047.563419 eV Core-core repulsion = 21953.161915 eV Total energy + Delta-G solvation = -4094.401504 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 304.141 amu Computer time = 2.90 seconds Orbital eigenvalues (eV) -43.04682 -41.45955 -40.75630 -38.54137 -38.48128 -34.63917 -34.30761 -33.38767 -33.18156 -32.61386 -32.60396 -31.52159 -28.79559 -28.17185 -27.36095 -24.91917 -24.02150 -23.45630 -22.84953 -21.37325 -19.90222 -19.80956 -18.70112 -17.95437 -17.50871 -17.39708 -17.12572 -17.00063 -16.86397 -16.82401 -16.02516 -15.84632 -15.69572 -15.66434 -15.10707 -15.04794 -15.02678 -14.85134 -14.62513 -14.26513 -14.23363 -13.92726 -13.85687 -13.24080 -13.11623 -12.98988 -12.32649 -12.09053 -11.45373 -11.30329 -11.26153 -11.23852 -10.51196 -10.07588 -9.97083 -9.80309 -9.55543 -9.35541 -6.40631 -3.27081 -1.34239 -0.94156 -0.20265 0.16409 0.45659 1.36883 1.83441 2.06056 2.20551 2.35060 2.49482 2.52436 2.72096 2.72827 2.86517 2.89002 3.01983 3.24444 3.46991 3.58037 3.62895 3.66799 3.75229 3.78696 3.84859 3.86542 3.90101 3.98897 4.02947 4.07691 4.11427 4.23195 4.33615 4.34383 4.43771 4.43781 4.70499 4.96454 5.09667 5.15420 5.39598 6.18354 6.35225 6.53900 8.17928 8.42969 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C 0.025 3.975 2 O -0.313 6.313 3 C 0.137 3.863 4 C -0.197 4.197 5 C -0.068 4.068 6 C -0.156 4.156 7 C -0.067 4.067 8 C -0.006 4.006 9 H 0.142 0.858 10 N -0.484 5.484 11 H 0.429 0.571 12 H 0.413 0.587 13 C 0.047 3.953 14 C -0.143 4.143 15 C -0.044 4.044 16 C -0.106 4.106 17 C 0.328 3.672 18 O -0.654 6.654 19 O -0.647 6.647 20 C -0.109 4.109 21 C -0.054 4.054 22 C 0.498 3.502 23 O -0.626 6.626 24 O -0.662 6.662 25 C -0.122 4.122 26 H 0.105 0.895 27 H 0.058 0.942 28 H 0.059 0.941 29 H 0.135 0.865 30 H 0.133 0.867 31 H 0.123 0.877 32 H 0.142 0.858 33 H 0.155 0.845 34 H 0.179 0.821 35 H 0.180 0.820 36 H 0.341 0.659 37 H 0.342 0.658 38 H 0.178 0.822 39 H 0.171 0.829 40 H 0.140 0.860 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.367 -1.665 9.095 10.226 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 C -0.070 4.070 2 O -0.226 6.226 3 C 0.091 3.909 4 C -0.216 4.216 5 C -0.086 4.086 6 C -0.175 4.175 7 C -0.068 4.068 8 C -0.111 4.111 9 H 0.160 0.840 10 N 0.023 4.977 11 H 0.264 0.736 12 H 0.243 0.757 13 C -0.075 4.075 14 C -0.144 4.144 15 C -0.062 4.062 16 C -0.124 4.124 17 C 0.316 3.684 18 O -0.483 6.483 19 O -0.476 6.476 20 C -0.127 4.127 21 C -0.072 4.072 22 C 0.326 3.674 23 O -0.535 6.535 24 O -0.577 6.577 25 C -0.141 4.141 26 H 0.123 0.877 27 H 0.076 0.924 28 H 0.077 0.923 29 H 0.152 0.848 30 H 0.151 0.849 31 H 0.141 0.859 32 H 0.160 0.840 33 H 0.173 0.827 34 H 0.196 0.804 35 H 0.197 0.803 36 H 0.177 0.823 37 H 0.178 0.822 38 H 0.196 0.804 39 H 0.188 0.812 40 H 0.158 0.842 Dipole moment (debyes) X Y Z Total from point charges -4.372 -3.118 7.592 9.299 hybrid contribution -0.008 1.978 1.829 2.693 sum -4.381 -1.140 9.420 10.451 Atomic orbital electron populations 1.23156 0.77606 1.04635 1.01585 1.86115 1.21966 1.26333 1.88167 1.18948 0.92045 0.84644 0.95226 1.21426 1.00724 0.92288 1.07154 1.20915 0.94056 0.97520 0.96152 1.20766 0.94564 0.97011 1.05123 1.18951 0.91407 0.93874 1.02577 1.24401 0.95445 0.90596 1.00695 0.84010 1.44167 1.15062 1.20435 1.17995 0.73581 0.75678 1.22441 0.78093 1.01011 1.05980 1.20062 1.05058 0.95123 0.94150 1.21429 0.95104 0.88826 1.00878 1.21752 0.98967 1.03499 0.88175 1.28974 0.96099 0.67553 0.75785 1.93445 1.93162 1.31116 1.30602 1.93453 1.93170 1.32049 1.28908 1.21652 0.98893 0.87060 1.05068 1.21209 0.97107 0.98212 0.90709 1.17850 0.78747 0.87780 0.82988 1.90927 1.58590 1.50007 1.53968 1.90854 1.64461 1.26080 1.76293 1.20150 0.91799 0.97830 1.04344 0.87693 0.92381 0.92261 0.84767 0.84863 0.85884 0.84009 0.82699 0.80409 0.80283 0.82300 0.82210 0.80440 0.81184 0.84172 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 47. 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 C 0.03 -0.07 9.81 101.05 0.99 0.93 16 2 O -0.31 -0.23 10.50 -19.44 -0.20 -0.44 16 3 C 0.14 0.04 6.69 -39.22 -0.26 -0.22 16 4 C -0.20 0.24 9.04 -39.43 -0.36 -0.12 16 5 C -0.07 0.15 10.04 -39.61 -0.40 -0.25 16 6 C -0.16 0.44 9.30 -39.56 -0.37 0.07 16 7 C -0.07 0.14 4.83 -104.64 -0.51 -0.37 16 8 C -0.01 0.02 2.52 -70.02 -0.18 -0.15 16 9 H 0.14 -0.83 7.95 -51.93 -0.41 -1.24 16 10 N -0.48 5.26 1.28 -110.46 -0.14 5.12 16 11 H 0.43 -4.57 6.47 -39.30 -0.25 -4.82 16 12 H 0.41 -6.37 8.59 -39.29 -0.34 -6.71 16 13 C 0.05 -0.52 5.21 -4.98 -0.03 -0.55 16 14 C -0.14 1.56 5.36 -104.52 -0.56 1.00 16 15 C -0.04 0.39 9.68 -39.63 -0.38 0.01 16 16 C -0.11 0.61 9.75 -39.25 -0.38 0.23 16 17 C 0.33 -1.04 9.80 -38.72 -0.38 -1.42 16 18 O -0.65 -3.29 17.25 -57.73 -1.00 -4.28 16 19 O -0.65 -3.41 17.25 -57.73 -1.00 -4.40 16 20 C -0.11 0.74 9.75 -39.25 -0.38 0.36 16 21 C -0.05 0.59 9.68 -39.63 -0.38 0.21 16 22 C 0.50 2.86 6.07 36.00 0.22 3.08 16 23 O -0.63 -7.79 18.00 -20.23 -0.36 -8.15 16 24 O -0.66 -5.21 16.48 -20.23 -0.33 -5.54 16 25 C -0.12 0.02 9.61 -39.43 -0.38 -0.36 16 26 H 0.10 -0.41 8.14 -51.93 -0.42 -0.83 16 27 H 0.06 -0.23 7.66 -51.93 -0.40 -0.63 16 28 H 0.06 -0.18 7.66 -51.93 -0.40 -0.58 16 29 H 0.13 -0.39 6.30 -52.49 -0.33 -0.72 16 30 H 0.13 -0.55 8.06 -52.48 -0.42 -0.97 16 31 H 0.12 -0.67 6.74 -52.48 -0.35 -1.02 16 32 H 0.14 -1.93 8.05 -51.93 -0.42 -2.35 16 33 H 0.16 -1.20 6.68 -51.93 -0.35 -1.54 16 34 H 0.18 -1.75 8.06 -52.49 -0.42 -2.17 16 35 H 0.18 -0.87 7.77 -52.49 -0.41 -1.27 16 36 H 0.34 0.95 8.90 45.56 0.41 1.36 16 37 H 0.34 1.00 8.90 45.56 0.41 1.40 16 38 H 0.18 -1.10 7.77 -52.49 -0.41 -1.50 16 39 H 0.17 -2.46 8.06 -52.48 -0.42 -2.88 16 40 H 0.14 -0.08 8.04 -52.48 -0.42 -0.50 16 LS Contribution 347.71 15.07 5.24 5.24 Total: 0.00 -30.10 347.71 -6.90 -36.99 By element: Atomic # 1 Polarization: -21.62 SS G_CDS: -5.37 Total: -26.99 kcal Atomic # 6 Polarization: 6.20 SS G_CDS: -3.73 Total: 2.47 kcal Atomic # 7 Polarization: 5.26 SS G_CDS: -0.14 Total: 5.12 kcal Atomic # 8 Polarization: -19.93 SS G_CDS: -2.89 Total: -22.82 kcal Total LS contribution 5.24 Total: 5.24 kcal Total: -30.10 -6.90 -36.99 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. REAL300018351487.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 123.211 kcal (2) G-P(sol) polarization free energy of solvation -30.095 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 93.116 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.895 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -36.990 kcal (6) G-S(sol) free energy of system = (1) + (5) 86.220 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.90 seconds