Wall clock time and date at job start Fri Jan 17 2020 01:11:57 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 C 1.53001 * 1 3 3 C 1.52998 * 109.47006 * 2 1 4 4 C 1.53002 * 109.46901 * 240.00494 * 2 1 3 5 5 C 1.50695 * 109.47025 * 120.00389 * 2 1 3 6 6 C 1.38238 * 120.00183 * 60.00237 * 5 2 1 7 7 C 1.38227 * 119.99940 * 180.02562 * 6 5 2 8 8 C 1.38236 * 120.00493 * 359.97438 * 7 6 5 9 9 C 1.50699 * 120.00474 * 179.97438 * 8 7 6 10 10 N 1.46902 * 109.47159 * 219.99774 * 9 8 7 11 11 H 1.00900 * 109.46913 * 55.00204 * 10 9 8 12 12 H 1.00901 * 109.47118 * 295.00041 * 10 9 8 13 13 C 1.46900 * 109.46933 * 174.99905 * 10 9 8 14 14 C 1.50694 * 109.47048 * 179.97438 * 13 10 9 15 15 C 1.37959 * 120.06305 * 260.00348 * 14 13 10 16 16 C 1.38392 * 120.12322 * 180.29735 * 15 14 13 17 17 C 1.38351 * 120.24299 * 359.44539 * 16 15 14 18 18 C 1.38000 * 120.12009 * 0.55025 * 17 16 15 19 19 C 1.39375 * 119.87762 * 359.72903 * 18 17 16 20 Xx 1.56999 * 120.11777 * 180.02562 * 19 18 17 21 20 O 1.42001 * 119.99335 * 179.97438 * 20 19 18 22 21 O 1.41992 * 120.00302 * 359.97438 * 20 19 18 23 22 C 1.50704 * 109.47187 * 99.99752 * 9 8 7 24 23 O 1.21921 * 119.99717 * 270.00323 * 23 9 8 25 24 O 1.21920 * 120.00172 * 90.00032 * 23 9 8 26 25 C 1.38238 * 119.99371 * 0.25128 * 8 7 6 27 26 C 1.38234 * 120.00302 * 359.49288 * 26 8 7 28 27 H 1.09003 * 109.47166 * 299.99687 * 1 2 3 29 28 H 1.09005 * 109.47180 * 59.99515 * 1 2 3 30 29 H 1.08991 * 109.47184 * 179.97438 * 1 2 3 31 30 H 1.09006 * 109.46952 * 179.97438 * 3 2 1 32 31 H 1.08991 * 109.47797 * 300.00330 * 3 2 1 33 32 H 1.09009 * 109.47170 * 60.00447 * 3 2 1 34 33 H 1.08998 * 109.46972 * 299.99610 * 4 2 1 35 34 H 1.08996 * 109.47329 * 59.99811 * 4 2 1 36 35 H 1.09001 * 109.47254 * 180.02562 * 4 2 1 37 36 H 1.07998 * 119.99691 * 359.97438 * 6 5 2 38 37 H 1.08003 * 120.00375 * 179.97438 * 7 6 5 39 38 H 1.08996 * 109.46642 * 340.00253 * 9 8 7 40 39 H 1.09006 * 109.47246 * 60.00113 * 13 10 9 41 40 H 1.08997 * 109.46865 * 300.00330 * 13 10 9 42 41 H 1.08002 * 119.93511 * 0.02562 * 15 14 13 43 42 H 1.07998 * 119.87865 * 179.69847 * 16 15 14 44 43 H 1.07997 * 119.94223 * 180.27588 * 17 16 15 45 44 H 1.08003 * 120.06313 * 179.70126 * 18 17 16 46 45 H 0.96707 * 113.99586 * 180.02562 * 21 20 19 47 46 H 0.96705 * 113.99835 * 180.02562 * 22 20 19 48 47 H 1.08001 * 119.99714 * 179.72679 * 26 8 7 49 48 H 1.08000 * 119.99907 * 180.23055 * 27 26 8 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 6 1.5300 0.0000 0.0000 3 6 2.0400 1.4425 0.0000 4 6 2.0400 -0.7212 -1.2493 5 6 2.0323 -0.7105 1.2304 6 6 1.6984 -2.0340 1.4491 7 6 2.1587 -2.6855 2.5779 8 6 2.9534 -2.0138 3.4880 9 6 3.4548 -2.7239 4.7190 10 7 3.3913 -1.8130 5.8698 11 1 2.4521 -1.4567 5.9653 12 1 4.0295 -1.0447 5.7262 13 6 3.7660 -2.5393 7.0904 14 6 3.7014 -1.6048 8.2708 15 6 4.8568 -1.0368 8.7666 16 6 4.7997 -0.1832 9.8544 17 6 3.5838 0.1144 10.4435 18 6 2.4219 -0.4480 9.9558 19 6 2.4742 -1.3129 8.8641 20 8 1.2119 -2.8359 7.1915 21 8 -0.0930 -1.6563 8.9105 22 6 4.8809 -3.1599 4.5016 23 8 5.1169 -4.2558 4.0220 24 8 5.7986 -2.4169 4.8052 25 6 3.2834 -0.6889 3.2716 26 6 2.8275 -0.0389 2.1401 27 1 -0.3633 0.5138 0.8900 28 1 -0.3634 0.5139 -0.8900 29 1 -0.3633 -1.0276 -0.0005 30 1 3.1300 1.4425 0.0005 31 1 1.6767 1.9564 -0.8898 32 1 1.6767 1.9563 0.8901 33 1 1.6767 -1.7488 -1.2493 34 1 1.6766 -0.2073 -2.1392 35 1 3.1300 -0.7216 -1.2492 36 1 1.0772 -2.5586 0.7383 37 1 1.8975 -3.7194 2.7491 38 1 2.8331 -3.5980 4.9126 39 1 4.7806 -2.9242 6.9872 40 1 3.0766 -3.3692 7.2454 41 1 5.8081 -1.2622 8.3076 42 1 5.7072 0.2554 10.2423 43 1 3.5444 0.7847 11.2895 44 1 1.4737 -0.2188 10.4195 45 1 0.3506 -3.1807 6.9189 46 1 -0.8470 -2.0988 8.4971 47 1 3.9007 -0.1628 3.9848 48 1 3.0885 0.9951 1.9692 There are 64 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 64 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 REAL300018585536.mol2 49 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 01:11:57 Heat of formation + Delta-G solvation = 104.583845 kcal Electronic energy + Delta-G solvation = -31034.886652 eV Core-core repulsion = 26793.350778 eV Total energy + Delta-G solvation = -4241.535874 eV No. of doubly occupied orbitals = 64 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 330.189 amu Computer time = 2.40 seconds Orbital eigenvalues (eV) -42.71025 -41.29592 -40.37432 -38.32452 -37.37187 -34.45285 -34.28975 -33.50226 -32.87800 -32.73119 -32.21046 -31.75649 -28.40007 -28.31161 -28.19280 -27.23845 -24.58717 -23.82228 -23.44905 -23.11019 -21.09587 -20.20351 -19.53564 -19.27819 -18.04344 -17.71532 -17.38844 -17.04567 -16.56680 -16.27437 -16.18110 -16.04452 -15.55775 -15.39114 -15.30504 -15.27231 -15.20714 -14.95869 -14.66835 -14.60506 -14.41528 -14.33769 -13.90067 -13.72273 -13.65745 -13.34115 -13.09697 -13.03059 -12.73732 -12.64377 -12.39313 -11.94094 -11.70050 -11.66417 -11.49953 -11.47520 -11.35284 -11.28942 -10.30168 -10.04919 -9.94083 -9.76897 -9.60979 -9.10129 -6.70260 -3.56490 -1.30711 -1.02738 0.11052 0.38387 0.85465 1.40714 1.96281 2.33314 2.53253 2.70899 2.80427 2.87856 3.00905 3.04832 3.05323 3.26096 3.34547 3.56461 3.60123 3.71226 3.82808 3.88521 3.91699 3.97639 4.01067 4.04382 4.10428 4.14202 4.22572 4.25459 4.27091 4.30122 4.43569 4.45970 4.53717 4.66505 4.69476 4.79610 4.85914 4.89847 4.93213 5.00302 5.02611 5.12869 5.24211 5.34656 5.39132 5.46255 5.64337 5.92341 6.09715 6.37625 8.36742 8.64614 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 C -0.139 4.139 2 C -0.032 4.032 3 C -0.146 4.146 4 C -0.141 4.141 5 C -0.058 4.058 6 C -0.108 4.108 7 C -0.084 4.084 8 C -0.104 4.104 9 C 0.002 3.998 10 N -0.473 5.473 11 H 0.418 0.582 12 H 0.417 0.583 13 C 0.048 3.952 14 C -0.127 4.127 15 C -0.051 4.051 16 C -0.104 4.104 17 C -0.051 4.051 18 C -0.112 4.112 19 C 0.319 3.681 20 O -0.710 6.710 21 O -0.616 6.616 22 C 0.499 3.501 23 O -0.632 6.632 24 O -0.668 6.668 25 C -0.115 4.115 26 C -0.113 4.113 27 H 0.056 0.944 28 H 0.061 0.939 29 H 0.058 0.942 30 H 0.060 0.940 31 H 0.061 0.939 32 H 0.058 0.942 33 H 0.058 0.942 34 H 0.061 0.939 35 H 0.058 0.942 36 H 0.128 0.872 37 H 0.130 0.870 38 H 0.137 0.863 39 H 0.149 0.851 40 H 0.163 0.837 41 H 0.181 0.819 42 H 0.167 0.833 43 H 0.174 0.826 44 H 0.180 0.820 45 H 0.342 0.658 46 H 0.348 0.652 47 H 0.118 0.882 48 H 0.133 0.867 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -4.403 10.080 9.325 14.420 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 -0.196 4.196 2 C -0.032 4.032 3 C -0.203 4.203 4 C -0.198 4.198 5 C -0.058 4.058 6 C -0.126 4.126 7 C -0.103 4.103 8 C -0.105 4.105 9 C -0.104 4.104 10 N 0.033 4.967 11 H 0.253 0.747 12 H 0.250 0.750 13 C -0.074 4.074 14 C -0.128 4.128 15 C -0.069 4.069 16 C -0.122 4.122 17 C -0.069 4.069 18 C -0.129 4.129 19 C 0.307 3.693 20 O -0.542 6.542 21 O -0.445 6.445 22 C 0.328 3.672 23 O -0.541 6.541 24 O -0.584 6.584 25 C -0.134 4.134 26 C -0.131 4.131 27 H 0.075 0.925 28 H 0.080 0.920 29 H 0.077 0.923 30 H 0.079 0.921 31 H 0.080 0.920 32 H 0.077 0.923 33 H 0.077 0.923 34 H 0.080 0.920 35 H 0.078 0.922 36 H 0.146 0.854 37 H 0.148 0.852 38 H 0.155 0.845 39 H 0.166 0.834 40 H 0.180 0.820 41 H 0.198 0.802 42 H 0.185 0.815 43 H 0.191 0.809 44 H 0.197 0.803 45 H 0.181 0.819 46 H 0.184 0.816 47 H 0.136 0.864 48 H 0.150 0.850 Dipole moment (debyes) X Y Z Total from point charges -2.701 10.176 9.765 14.359 hybrid contribution -2.340 -0.552 -0.664 2.494 sum -5.041 9.624 9.101 14.172 Atomic orbital electron populations 1.21901 0.93357 1.02244 1.02132 1.19558 0.95895 0.95182 0.92575 1.21988 1.01382 0.94767 1.02194 1.21916 1.01556 1.00300 0.96073 1.19960 0.96352 0.93970 0.95523 1.21017 1.00177 0.94239 0.97189 1.20944 0.95609 0.99892 0.93831 1.19253 1.00203 0.94315 0.96718 1.24182 1.11463 0.92709 0.82012 1.44064 1.19647 1.18421 1.14607 0.74722 0.74951 1.22492 1.09631 0.96314 0.78941 1.20363 0.87480 1.03173 1.01830 1.21755 0.95741 0.93794 0.95641 1.21909 0.99831 0.96047 0.94389 1.21636 0.87945 0.97762 0.99509 1.21888 1.02182 0.95000 0.93830 1.28984 0.57694 0.90420 0.92208 1.93155 1.26969 1.70840 1.63206 1.93442 1.26195 1.69943 1.54892 1.17865 0.83460 0.85818 0.80030 1.90887 1.83692 1.26595 1.52945 1.90806 1.44381 1.60093 1.63091 1.20832 0.99593 0.93969 0.98980 1.21120 0.97772 1.00578 0.93632 0.92487 0.92007 0.92299 0.92078 0.92009 0.92270 0.92257 0.91995 0.92240 0.85386 0.85205 0.84530 0.83368 0.81950 0.80152 0.81512 0.80885 0.80309 0.81949 0.81567 0.86418 0.84971 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 C -0.14 0.11 8.29 37.16 0.31 0.42 16 2 C -0.03 0.01 0.85 -155.66 -0.13 -0.13 16 3 C -0.15 0.14 7.13 37.16 0.27 0.40 16 4 C -0.14 -0.03 8.29 37.16 0.31 0.28 16 5 C -0.06 -0.06 4.76 -104.63 -0.50 -0.56 16 6 C -0.11 -0.16 8.71 -39.59 -0.34 -0.50 16 7 C -0.08 -0.18 9.67 -39.59 -0.38 -0.56 16 8 C -0.10 -0.18 4.83 -104.62 -0.51 -0.68 16 9 C 0.00 0.00 2.52 -70.01 -0.18 -0.17 16 10 N -0.47 2.05 1.12 -110.46 -0.12 1.92 16 11 H 0.42 -2.48 6.97 -39.29 -0.27 -2.75 16 12 H 0.42 -2.35 6.47 -39.29 -0.25 -2.61 16 13 C 0.05 -0.21 4.36 -4.98 -0.02 -0.23 16 14 C -0.13 0.85 5.38 -104.29 -0.56 0.28 16 15 C -0.05 0.44 9.66 -39.63 -0.38 0.05 16 16 C -0.10 1.02 10.04 -39.48 -0.40 0.62 16 17 C -0.05 0.48 10.03 -39.63 -0.40 0.09 16 18 C -0.11 0.78 9.75 -39.25 -0.38 0.40 16 19 C 0.32 -1.60 9.76 -38.72 -0.38 -1.98 16 20 O -0.71 0.68 12.35 -57.73 -0.71 -0.03 16 21 O -0.62 -1.09 17.25 -57.73 -1.00 -2.08 16 22 C 0.50 4.66 6.08 36.01 0.22 4.88 16 23 O -0.63 -9.77 18.00 -20.23 -0.36 -10.14 16 24 O -0.67 -7.17 16.46 -20.23 -0.33 -7.50 16 25 C -0.12 -0.06 9.30 -39.58 -0.37 -0.43 16 26 C -0.11 -0.07 8.98 -39.58 -0.36 -0.43 16 27 H 0.06 -0.04 8.14 -51.93 -0.42 -0.47 16 28 H 0.06 -0.07 8.14 -51.93 -0.42 -0.50 16 29 H 0.06 -0.05 7.39 -51.93 -0.38 -0.43 16 30 H 0.06 -0.04 7.51 -51.93 -0.39 -0.43 16 31 H 0.06 -0.08 8.14 -51.93 -0.42 -0.50 16 32 H 0.06 -0.09 7.51 -51.92 -0.39 -0.48 16 33 H 0.06 0.01 7.39 -51.93 -0.38 -0.37 16 34 H 0.06 -0.03 8.14 -51.93 -0.42 -0.45 16 35 H 0.06 0.07 8.14 -51.93 -0.42 -0.36 16 36 H 0.13 0.01 7.10 -52.49 -0.37 -0.36 16 37 H 0.13 0.19 8.04 -52.48 -0.42 -0.23 16 38 H 0.14 0.14 7.95 -51.93 -0.41 -0.27 16 39 H 0.15 -0.44 6.59 -51.93 -0.34 -0.78 16 40 H 0.16 -0.48 5.75 -51.93 -0.30 -0.78 16 41 H 0.18 -1.69 8.03 -52.49 -0.42 -2.11 16 42 H 0.17 -1.96 8.06 -52.49 -0.42 -2.38 16 43 H 0.17 -2.06 8.06 -52.49 -0.42 -2.48 16 44 H 0.18 -1.19 7.77 -52.48 -0.41 -1.60 16 45 H 0.34 -0.51 8.90 45.56 0.41 -0.10 16 46 H 0.35 -0.12 8.90 45.56 0.41 0.29 16 47 H 0.12 -0.23 6.73 -52.49 -0.35 -0.58 16 48 H 0.13 -0.13 5.90 -52.49 -0.31 -0.44 16 LS Contribution 385.33 15.07 5.81 5.81 Total: 0.00 -22.97 385.33 -8.47 -31.44 By element: Atomic # 1 Polarization: -13.60 SS G_CDS: -7.57 Total: -21.16 kcal Atomic # 6 Polarization: 5.94 SS G_CDS: -4.18 Total: 1.75 kcal Atomic # 7 Polarization: 2.05 SS G_CDS: -0.12 Total: 1.92 kcal Atomic # 8 Polarization: -17.35 SS G_CDS: -2.41 Total: -19.76 kcal Total LS contribution 5.81 Total: 5.81 kcal Total: -22.97 -8.47 -31.44 kcal The number of atoms in the molecule is 48 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. REAL300018585536.mol2 49 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 136.025 kcal (2) G-P(sol) polarization free energy of solvation -22.968 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 113.057 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -8.473 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -31.441 kcal (6) G-S(sol) free energy of system = (1) + (5) 104.584 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 2.40 seconds