Wall clock time and date at job start Thu Jan 16 2020 23:45:06 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 O 2 2 C 1.21922 * 1 3 3 O 1.21925 * 120.00304 * 2 1 4 4 C 1.50706 * 119.99998 * 179.97438 * 2 1 3 5 5 C 1.53003 * 109.46724 * 0.02562 * 4 2 1 6 6 C 1.52998 * 109.46850 * 182.90695 * 5 4 2 7 7 N 1.46897 * 109.47438 * 59.22426 * 6 5 4 8 8 H 1.00904 * 109.47105 * 67.32759 * 7 6 5 9 9 H 1.00896 * 109.47417 * 307.33339 * 7 6 5 10 10 C 1.46902 * 109.47399 * 187.32919 * 7 6 5 11 11 C 1.50697 * 109.47008 * 174.28388 * 10 7 6 12 12 C 1.37954 * 120.05884 * 255.74132 * 11 10 7 13 13 C 1.38396 * 120.12100 * 180.29792 * 12 11 10 14 14 C 1.38350 * 120.24334 * 359.45041 * 13 12 11 15 15 C 1.37995 * 120.11859 * 0.55290 * 14 13 12 16 16 C 1.39365 * 119.88120 * 359.72133 * 15 14 13 17 Xx 1.57000 * 120.11998 * 180.02562 * 16 15 14 18 17 O 1.42005 * 119.99844 * 196.29954 * 17 16 15 19 18 O 1.41996 * 120.00072 * 16.30502 * 17 16 15 20 19 C 1.50701 * 109.47175 * 179.22606 * 6 5 4 21 20 C 1.38238 * 119.99815 * 295.11115 * 20 6 5 22 21 C 1.38232 * 120.00039 * 179.76346 * 21 20 6 23 22 C 1.38244 * 120.00048 * 0.50923 * 22 21 20 24 23 C 1.38236 * 119.99766 * 359.74735 * 23 22 21 25 24 C 1.38234 * 119.99813 * 359.97438 * 24 23 22 26 25 H 1.08997 * 109.47352 * 240.00347 * 4 2 1 27 26 H 1.08999 * 109.47206 * 119.99833 * 4 2 1 28 27 H 1.09000 * 109.47463 * 62.90426 * 5 4 2 29 28 H 1.09003 * 109.47033 * 302.90459 * 5 4 2 30 29 H 1.08996 * 109.47040 * 299.22168 * 6 5 4 31 30 H 1.08995 * 109.47235 * 54.28041 * 10 7 6 32 31 H 1.09009 * 109.46816 * 294.28066 * 10 7 6 33 32 H 1.08003 * 119.93697 * 0.02643 * 12 11 10 34 33 H 1.08003 * 119.87432 * 179.70549 * 13 12 11 35 34 H 1.07993 * 119.93675 * 180.27556 * 14 13 12 36 35 H 1.08005 * 120.05736 * 179.70596 * 15 14 13 37 36 H 0.96693 * 114.00087 * 182.29118 * 18 17 16 38 37 H 0.96700 * 113.99772 * 179.97438 * 19 17 16 39 38 H 1.08003 * 119.99991 * 0.02562 * 21 20 6 40 39 H 1.08001 * 120.00161 * 180.22796 * 22 21 20 41 40 H 1.07995 * 120.00052 * 179.72513 * 23 22 21 42 41 H 1.07998 * 120.00295 * 179.97438 * 24 23 22 43 42 H 1.08000 * 119.99973 * 179.97438 * 25 24 23 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 1.2192 0.0000 0.0000 3 8 1.8289 1.0559 0.0000 4 6 1.9727 -1.3051 0.0006 5 6 0.9784 -2.4680 0.0005 6 6 1.7419 -3.7918 0.0742 7 7 2.5535 -3.8216 1.2983 8 1 1.9464 -3.8569 2.1035 9 1 3.1243 -2.9908 1.3437 10 6 3.4177 -5.0094 1.2842 11 6 4.3487 -4.9673 2.4684 12 6 5.6745 -4.6283 2.2934 13 6 6.5320 -4.5953 3.3792 14 6 6.0630 -4.8905 4.6468 15 6 4.7387 -5.2309 4.8333 16 6 3.8720 -5.2713 3.7427 17 8 1.5696 -6.0355 2.8340 18 8 1.7950 -5.6281 5.2491 19 6 0.7620 -4.9366 0.0933 20 6 -0.1027 -5.0885 1.1611 21 6 -1.0049 -6.1356 1.1763 22 6 -1.0354 -7.0371 0.1286 23 6 -0.1671 -6.8883 -0.9366 24 6 0.7312 -5.8377 -0.9545 25 1 2.5994 -1.3626 0.8906 26 1 2.5994 -1.3633 -0.8894 27 1 0.3868 -2.4402 -0.9146 28 1 0.3176 -2.3811 0.8630 29 1 2.3925 -3.8850 -0.7954 30 1 4.0011 -5.0233 0.3636 31 1 2.8020 -5.9073 1.3377 32 1 6.0448 -4.3926 1.3067 33 1 7.5702 -4.3340 3.2369 34 1 6.7355 -4.8589 5.4912 35 1 4.3747 -5.4658 5.8227 36 1 0.6465 -6.2213 3.0541 37 1 0.8620 -5.8809 5.2758 38 1 -0.0762 -4.3865 1.9815 39 1 -1.6830 -6.2522 2.0088 40 1 -1.7372 -7.8578 0.1426 41 1 -0.1905 -7.5927 -1.7549 42 1 1.4099 -5.7216 -1.7866 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 REAL300018291272.mol2 43 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 23:45:06 Heat of formation + Delta-G solvation = 127.564380 kcal Electronic energy + Delta-G solvation = -27299.409450 eV Core-core repulsion = 23369.945324 eV Total energy + Delta-G solvation = -3929.464125 eV No. of doubly occupied orbitals = 58 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 302.158 amu Computer time = 1.77 seconds Orbital eigenvalues (eV) -43.28680 -41.41552 -39.88896 -38.40485 -35.70288 -33.76970 -33.62816 -33.30866 -33.16181 -32.76001 -32.44032 -32.13722 -28.62218 -27.55797 -24.87759 -24.46952 -23.93448 -23.47856 -22.59908 -20.84704 -19.33003 -19.05375 -18.68740 -18.16356 -17.72943 -17.45680 -16.87146 -16.72567 -16.30157 -16.21201 -15.80106 -15.56831 -15.46075 -15.37292 -15.15522 -14.85815 -14.78819 -14.58826 -14.39923 -14.30124 -13.89973 -13.65894 -13.37415 -13.21397 -12.78708 -12.48335 -12.24050 -11.83251 -11.79965 -11.70562 -11.53838 -11.43129 -10.65255 -10.34157 -10.03823 -8.87893 -8.75184 -8.41473 -6.81090 -3.71775 -1.49936 -1.17744 -0.34606 0.00165 0.32334 1.21778 1.60233 1.95018 2.08290 2.21967 2.38435 2.49504 2.61421 2.74676 2.84785 2.90773 3.05896 3.08919 3.24960 3.29221 3.53760 3.55152 3.55295 3.59448 3.78491 3.87751 3.92639 3.97107 4.05464 4.10939 4.12394 4.26434 4.28623 4.46238 4.50991 4.57210 4.62787 4.91256 5.01509 5.14586 5.27505 5.32321 5.44321 5.50715 5.94387 6.12299 9.33686 9.62507 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.685 6.685 2 C 0.489 3.511 3 O -0.688 6.688 4 C -0.200 4.200 5 C -0.113 4.113 6 C 0.077 3.923 7 N -0.502 5.502 8 H 0.430 0.570 9 H 0.423 0.577 10 C 0.042 3.958 11 C -0.139 4.139 12 C -0.059 4.059 13 C -0.106 4.106 14 C -0.048 4.048 15 C -0.111 4.111 16 C 0.301 3.699 17 O -0.679 6.679 18 O -0.621 6.621 19 C -0.127 4.127 20 C -0.070 4.070 21 C -0.111 4.111 22 C -0.096 4.096 23 C -0.112 4.112 24 C -0.092 4.092 25 H 0.048 0.952 26 H 0.074 0.926 27 H 0.112 0.888 28 H 0.089 0.911 29 H 0.139 0.861 30 H 0.139 0.861 31 H 0.172 0.828 32 H 0.174 0.826 33 H 0.166 0.834 34 H 0.172 0.828 35 H 0.179 0.821 36 H 0.342 0.658 37 H 0.345 0.655 38 H 0.126 0.874 39 H 0.132 0.868 40 H 0.129 0.871 41 H 0.131 0.869 42 H 0.129 0.871 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 13.545 -20.452 4.787 24.993 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 -0.601 6.601 2 C 0.323 3.677 3 O -0.603 6.603 4 C -0.241 4.241 5 C -0.151 4.151 6 C -0.024 4.024 7 N 0.002 4.998 8 H 0.266 0.734 9 H 0.258 0.742 10 C -0.080 4.080 11 C -0.140 4.140 12 C -0.077 4.077 13 C -0.124 4.124 14 C -0.066 4.066 15 C -0.128 4.128 16 C 0.288 3.712 17 O -0.512 6.512 18 O -0.448 6.448 19 C -0.127 4.127 20 C -0.089 4.089 21 C -0.129 4.129 22 C -0.114 4.114 23 C -0.130 4.130 24 C -0.111 4.111 25 H 0.066 0.934 26 H 0.092 0.908 27 H 0.130 0.870 28 H 0.107 0.893 29 H 0.156 0.844 30 H 0.157 0.843 31 H 0.189 0.811 32 H 0.191 0.809 33 H 0.183 0.817 34 H 0.190 0.810 35 H 0.196 0.804 36 H 0.182 0.818 37 H 0.182 0.818 38 H 0.144 0.856 39 H 0.150 0.850 40 H 0.147 0.853 41 H 0.149 0.851 42 H 0.147 0.853 Dipole moment (debyes) X Y Z Total from point charges 14.711 -19.970 4.398 25.190 hybrid contribution -1.783 -0.671 0.684 2.024 sum 12.928 -20.641 5.082 24.880 Atomic orbital electron populations 1.90715 1.17458 1.90068 1.61814 1.18029 0.86528 0.85819 0.77343 1.90735 1.73902 1.33717 1.61957 1.22959 0.99428 1.01371 1.00293 1.21998 0.98631 0.86993 1.07458 1.22471 0.94451 0.99793 0.85732 1.44790 1.18415 1.16923 1.19659 0.73408 0.74178 1.22578 0.94621 0.92280 0.98480 1.20137 0.94464 1.07890 0.91496 1.21538 0.87766 0.96348 1.02054 1.21859 1.02306 0.96619 0.91608 1.21667 0.90737 0.94672 0.99484 1.21891 0.89642 0.99563 1.01733 1.29229 0.52699 0.97862 0.91442 1.93214 1.27376 1.96206 1.34448 1.93465 1.29395 1.93303 1.28610 1.19355 0.99592 0.95958 0.97844 1.20944 0.93699 0.97503 0.96708 1.21229 0.98201 0.94325 0.99187 1.21405 0.97851 0.98733 0.93421 1.21261 0.95234 0.97824 0.98642 1.21004 0.99161 0.93610 0.97307 0.93388 0.90770 0.87020 0.89292 0.84353 0.84338 0.81138 0.80926 0.81695 0.81026 0.80413 0.81822 0.81838 0.85597 0.84989 0.85272 0.85142 0.85262 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 27. 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 -0.68 -13.87 16.86 -20.23 -0.34 -14.21 16 2 C 0.49 8.11 8.06 36.01 0.29 8.40 16 3 O -0.69 -15.04 18.00 -20.23 -0.36 -15.40 16 4 C -0.20 -0.80 5.50 -27.88 -0.15 -0.96 16 5 C -0.11 0.07 4.11 -26.73 -0.11 -0.04 16 6 C 0.08 -0.61 2.20 -68.87 -0.15 -0.76 16 7 N -0.50 5.54 1.54 -109.22 -0.17 5.37 16 8 H 0.43 -4.30 6.05 -39.29 -0.24 -4.53 16 9 H 0.42 -5.20 6.31 -39.29 -0.25 -5.45 16 10 C 0.04 -0.51 4.46 -4.98 -0.02 -0.54 16 11 C -0.14 1.56 5.37 -104.29 -0.56 1.00 16 12 C -0.06 0.75 9.66 -39.63 -0.38 0.37 16 13 C -0.11 1.29 10.04 -39.48 -0.40 0.89 16 14 C -0.05 0.52 10.03 -39.63 -0.40 0.13 16 15 C -0.11 0.95 9.78 -39.25 -0.38 0.57 16 16 C 0.30 -2.37 9.67 -38.73 -0.37 -2.75 16 17 O -0.68 3.51 10.12 -57.73 -0.58 2.93 16 18 O -0.62 0.15 17.37 -57.73 -1.00 -0.85 16 19 C -0.13 0.79 3.67 -104.62 -0.38 0.40 16 20 C -0.07 0.36 5.32 -39.58 -0.21 0.14 16 21 C -0.11 0.48 9.13 -39.58 -0.36 0.12 16 22 C -0.10 0.39 10.05 -39.58 -0.40 -0.01 16 23 C -0.11 0.51 10.05 -39.58 -0.40 0.11 16 24 C -0.09 0.53 9.67 -39.58 -0.38 0.15 16 25 H 0.05 -0.01 6.32 -51.93 -0.33 -0.34 16 26 H 0.07 0.18 8.14 -51.93 -0.42 -0.24 16 27 H 0.11 0.23 8.14 -51.93 -0.42 -0.19 16 28 H 0.09 0.08 7.54 -51.93 -0.39 -0.31 16 29 H 0.14 -1.47 7.71 -51.93 -0.40 -1.87 16 30 H 0.14 -2.16 7.79 -51.93 -0.40 -2.56 16 31 H 0.17 -1.70 4.92 -51.92 -0.26 -1.95 16 32 H 0.17 -2.68 8.00 -52.48 -0.42 -3.10 16 33 H 0.17 -2.26 8.06 -52.48 -0.42 -2.69 16 34 H 0.17 -2.20 8.06 -52.49 -0.42 -2.62 16 35 H 0.18 -1.38 7.88 -52.48 -0.41 -1.79 16 36 H 0.34 -1.63 6.77 45.56 0.31 -1.32 16 37 H 0.35 -0.75 8.91 45.56 0.41 -0.35 16 38 H 0.13 -0.73 6.92 -52.48 -0.36 -1.09 16 39 H 0.13 -0.71 8.06 -52.49 -0.42 -1.13 16 40 H 0.13 -0.64 8.06 -52.49 -0.42 -1.06 16 41 H 0.13 -0.73 8.06 -52.49 -0.42 -1.15 16 42 H 0.13 -1.00 7.95 -52.49 -0.42 -1.42 16 LS Contribution 340.30 15.07 5.13 5.13 Total: 0.00 -36.77 340.30 -8.23 -45.00 By element: Atomic # 1 Polarization: -29.06 SS G_CDS: -6.13 Total: -35.19 kcal Atomic # 6 Polarization: 12.00 SS G_CDS: -4.78 Total: 7.22 kcal Atomic # 7 Polarization: 5.54 SS G_CDS: -0.17 Total: 5.37 kcal Atomic # 8 Polarization: -25.24 SS G_CDS: -2.29 Total: -27.53 kcal Total LS contribution 5.13 Total: 5.13 kcal Total: -36.77 -8.23 -45.00 kcal The number of atoms in the molecule is 42 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. REAL300018291272.mol2 43 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 172.566 kcal (2) G-P(sol) polarization free energy of solvation -36.768 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 135.798 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.234 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -45.002 kcal (6) G-S(sol) free energy of system = (1) + (5) 127.564 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 1.77 seconds