Wall clock time and date at job start Mon Jan 13 2020 22:34:21 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 1.21926 * 1 3 3 O 1.21912 * 120.00419 * 2 1 4 4 C 1.50701 * 119.99579 * 180.02562 * 2 1 3 5 5 N 1.46502 * 109.47433 * 359.97438 * 4 2 1 6 6 C 1.35442 * 119.47156 * 89.99778 * 5 4 2 7 7 C 1.35755 * 121.23048 * 180.27989 * 6 5 4 8 8 C 1.39474 * 120.12702 * 359.45548 * 7 6 5 9 9 C 1.39335 * 118.96441 * 0.55684 * 8 7 6 10 10 C 1.47082 * 120.58808 * 179.74036 * 9 8 7 11 11 O 1.21649 * 119.99383 * 254.98955 * 10 9 8 12 12 N 1.34769 * 120.00196 * 74.99524 * 10 9 8 13 13 C 1.46889 * 120.47100 * 184.71341 * 12 10 9 14 14 C 1.52874 * 109.00696 * 235.44783 * 13 12 10 15 15 C 1.52757 * 109.16377 * 307.68548 * 14 13 12 16 16 C 1.53392 * 113.52811 * 188.80671 * 15 14 13 17 17 C 1.53843 * 86.98200 * 89.33781 * 16 15 14 18 18 C 1.53001 * 113.60652 * 139.72125 * 17 16 15 19 Xx 1.57006 * 109.46752 * 87.43469 * 18 17 16 20 19 O 1.41993 * 120.00443 * 0.02562 * 19 18 17 21 20 O 1.42004 * 119.99771 * 179.97438 * 19 18 17 22 21 C 1.53422 * 113.48225 * 286.64597 * 15 14 13 23 22 C 1.52757 * 113.00246 * 57.65992 * 15 14 13 24 23 C 1.46874 * 120.47536 * 4.98721 * 12 10 9 25 24 C 1.34659 * 119.47308 * 270.02790 * 5 4 2 26 25 O 1.21888 * 120.09932 * 359.97200 * 25 5 4 27 26 H 1.09000 * 109.47279 * 239.99971 * 4 2 1 28 27 H 1.08997 * 109.47595 * 119.99898 * 4 2 1 29 28 H 1.07995 * 119.38457 * 0.02562 * 6 5 4 30 29 H 1.07997 * 119.93355 * 179.70006 * 7 6 5 31 30 H 1.08003 * 120.51769 * 180.27014 * 8 7 6 32 31 H 1.09005 * 109.58710 * 355.27306 * 13 12 10 33 32 H 1.08999 * 109.58763 * 115.70081 * 13 12 10 34 33 H 1.08999 * 109.60587 * 187.71722 * 14 13 12 35 34 H 1.09005 * 109.40303 * 67.53347 * 14 13 12 36 35 H 1.09005 * 113.62711 * 203.86331 * 16 15 14 37 36 H 1.08996 * 113.63055 * 334.80704 * 16 15 14 38 37 H 1.09006 * 113.60168 * 270.59369 * 17 16 15 39 38 H 1.09001 * 109.47335 * 207.43149 * 18 17 16 40 39 H 1.08994 * 109.47216 * 327.44042 * 18 17 16 41 40 H 0.96700 * 114.00497 * 180.02562 * 20 19 18 42 41 H 0.96699 * 113.99724 * 179.97438 * 21 19 18 43 42 H 1.08994 * 113.63371 * 25.13505 * 22 15 14 44 43 H 1.08997 * 113.63122 * 156.10106 * 22 15 14 45 44 H 1.09000 * 109.53312 * 182.32797 * 23 15 14 46 45 H 1.09002 * 109.53380 * 62.10122 * 23 15 14 47 46 H 1.09000 * 109.58972 * 244.29878 * 24 12 10 48 47 H 1.09008 * 109.58770 * 4.72255 * 24 12 10 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 1.2193 0.0000 0.0000 3 8 1.8289 1.0557 0.0000 4 6 1.9727 -1.3052 -0.0006 5 7 1.0206 -2.4187 -0.0005 6 6 0.5871 -2.9249 -1.1796 7 6 -0.2990 -3.9525 -1.2211 8 6 -0.7731 -4.5164 -0.0368 9 6 -0.3320 -4.0005 1.1800 10 6 -0.8132 -4.5642 2.4505 11 8 -1.6328 -3.9571 3.1135 12 7 -0.3462 -5.7532 2.8800 13 6 -0.8941 -6.3745 4.0930 14 6 0.2498 -6.6607 5.0660 15 6 1.3387 -7.4499 4.3415 16 6 2.4367 -7.9765 5.2743 17 6 1.5712 -9.2365 5.4484 18 6 2.3783 -10.5362 5.4681 19 8 2.5028 -9.9505 7.9885 20 8 3.6183 -11.9993 7.2095 21 6 0.9590 -8.9122 4.0747 22 6 1.8800 -6.7272 3.1093 23 6 0.7220 -6.4434 2.1453 24 6 0.5901 -2.9221 1.1719 25 8 0.9917 -2.4532 2.2229 26 1 2.5993 -1.3634 0.8894 27 1 2.5993 -1.3626 -0.8905 28 1 0.9500 -2.5004 -2.1039 29 1 -0.6344 -4.3367 -2.1731 30 1 -1.4748 -5.3370 -0.0626 31 1 -1.6082 -5.6964 4.5603 32 1 -1.3911 -7.3089 3.8324 33 1 -0.1235 -7.2435 5.9081 34 1 0.6619 -5.7186 5.4276 35 1 3.3850 -8.1639 4.7706 36 1 2.5496 -7.3941 6.1886 37 1 0.8593 -9.1667 6.2709 38 1 1.7555 -11.3560 5.1102 39 1 3.2496 -10.4326 4.8215 40 1 2.8369 -10.2193 8.8552 41 1 3.8608 -12.0997 8.1402 42 1 -0.1164 -9.0823 4.0246 43 1 1.4989 -9.3584 3.2395 44 1 2.6205 -7.3555 2.6143 45 1 2.3415 -5.7871 3.4115 46 1 0.3416 -7.3828 1.7442 47 1 1.0723 -5.8107 1.3296 There are 68 doubly filled levels RHF calculation, no. of doubly occupied orbitals= 68 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 REAL300009850820.mol2 48 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 22:34:21 Heat of formation + Delta-G solvation = -50.622855 kcal Electronic energy + Delta-G solvation = -34039.491045 eV Core-core repulsion = 29230.316488 eV Total energy + Delta-G solvation = -4809.174557 eV No. of doubly occupied orbitals = 68 and no. of open levels = 1 Molecular weight (most abundant/longest-lived isotopes) = 350.175 amu Computer time = 4.36 seconds Orbital eigenvalues (eV) -41.52049 -40.92562 -39.17363 -37.11886 -36.47770 -36.15514 -34.01750 -32.43403 -32.21765 -31.80401 -31.67621 -31.27800 -29.77255 -28.22541 -27.46089 -26.72254 -24.98439 -24.12283 -23.18242 -22.43728 -21.33442 -20.18656 -18.78054 -18.29660 -17.37349 -17.16580 -16.58639 -16.38016 -16.23514 -15.48198 -15.35651 -15.24379 -15.07958 -14.98564 -14.51464 -14.26986 -14.26239 -13.91246 -13.83150 -13.65009 -13.61315 -13.45328 -13.22963 -13.10823 -12.77988 -12.65861 -12.47015 -12.30242 -12.04260 -11.98094 -11.83403 -11.57837 -11.54560 -11.11497 -10.96106 -10.89627 -10.66108 -10.10115 -10.02275 -9.92397 -9.72263 -9.41262 -8.90911 -8.71811 -7.90162 -7.79158 -7.75224 -7.15741 -5.28470 -1.65762 0.93583 2.21370 2.59632 2.98490 3.20874 3.26896 3.33467 3.50250 3.67731 3.81130 4.01921 4.04433 4.17069 4.43974 4.59172 4.69062 4.76947 4.83299 4.86348 4.86894 4.92297 4.96140 4.97311 5.09375 5.16348 5.21209 5.32481 5.35779 5.40970 5.43925 5.49352 5.53815 5.60915 5.74677 5.80606 5.95397 5.97013 6.09214 6.16500 6.20211 6.30742 6.42654 6.48575 6.82714 7.32472 7.53987 7.55300 7.72286 8.31324 8.53301 10.26665 10.61668 Molecular weight = 350.18amu Principal moments of inertia in cm(-1) A = 0.018720 B = 0.002476 C = 0.002425 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1495.406544 B =11306.078601 C =11542.396376 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.675 6.675 2 C 0.488 3.512 3 O -0.685 6.685 4 C 0.011 3.989 5 N -0.449 5.449 6 C 0.188 3.812 7 C -0.266 4.266 8 C 0.026 3.974 9 C -0.278 4.278 10 C 0.599 3.401 11 O -0.522 6.522 12 N -0.611 5.611 13 C 0.114 3.886 14 C -0.115 4.115 15 C -0.072 4.072 16 C -0.122 4.122 17 C -0.169 4.169 18 C 0.387 3.613 19 O -0.709 6.709 20 O -0.742 6.742 21 C -0.098 4.098 22 C -0.121 4.121 23 C 0.113 3.887 24 C 0.537 3.463 25 O -0.539 6.539 26 H 0.102 0.898 27 H 0.093 0.907 28 H 0.160 0.840 29 H 0.146 0.854 30 H 0.131 0.869 31 H 0.096 0.904 32 H 0.066 0.934 33 H 0.080 0.920 34 H 0.079 0.921 35 H 0.092 0.908 36 H 0.088 0.912 37 H 0.145 0.855 38 H 0.136 0.864 39 H 0.137 0.863 40 H 0.326 0.674 41 H 0.326 0.674 42 H 0.097 0.903 43 H 0.098 0.902 44 H 0.078 0.922 45 H 0.079 0.921 46 H 0.067 0.933 47 H 0.089 0.911 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges 0.856 -27.546 -1.441 27.597 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 -0.590 6.590 2 C 0.322 3.678 3 O -0.600 6.600 4 C -0.112 4.112 5 N -0.153 5.153 6 C 0.053 3.947 7 C -0.289 4.289 8 C 0.003 3.997 9 C -0.285 4.285 10 C 0.386 3.614 11 O -0.396 6.396 12 N -0.346 5.346 13 C -0.008 4.008 14 C -0.153 4.153 15 C -0.072 4.072 16 C -0.159 4.159 17 C -0.187 4.187 18 C 0.344 3.656 19 O -0.539 6.539 20 O -0.572 6.572 21 C -0.135 4.135 22 C -0.159 4.159 23 C -0.010 4.010 24 C 0.337 3.663 25 O -0.420 6.420 26 H 0.120 0.880 27 H 0.111 0.889 28 H 0.177 0.823 29 H 0.164 0.836 30 H 0.149 0.851 31 H 0.115 0.885 32 H 0.084 0.916 33 H 0.098 0.902 34 H 0.098 0.902 35 H 0.111 0.889 36 H 0.107 0.893 37 H 0.162 0.838 38 H 0.154 0.846 39 H 0.154 0.846 40 H 0.160 0.840 41 H 0.160 0.840 42 H 0.115 0.885 43 H 0.116 0.884 44 H 0.097 0.903 45 H 0.098 0.902 46 H 0.086 0.914 47 H 0.107 0.893 Dipole moment (debyes) X Y Z Total from point charges 0.044 -26.138 -1.786 26.199 hybrid contribution 0.818 -0.685 1.498 1.839 sum 0.863 -26.823 -0.288 26.839 Atomic orbital electron populations 1.90711 1.17241 1.89742 1.61269 1.18244 0.86743 0.85669 0.77193 1.90700 1.73941 1.32623 1.62765 1.23740 0.93339 0.90090 1.04081 1.45293 1.36002 1.27715 1.06247 1.22140 0.91607 0.90880 0.90079 1.20313 1.06234 1.03395 0.98988 1.21575 0.92560 0.94827 0.90753 1.20538 1.09731 1.04071 0.94193 1.17591 0.80238 0.79330 0.84192 1.90793 1.33619 1.58718 1.56516 1.47942 1.38467 1.21028 1.27158 1.21442 0.95998 0.98151 0.85236 1.21693 0.95046 1.00957 0.97606 1.21479 0.96478 0.92791 0.96424 1.23208 0.96846 0.94892 1.01003 1.24049 1.01015 0.92920 1.00694 1.32005 0.97458 0.97846 0.38292 1.93456 1.78858 1.53777 1.27793 1.93413 1.81923 1.57358 1.24548 1.23346 1.02323 0.96344 0.91489 1.21905 0.97600 1.01671 0.94758 1.21644 0.87282 0.97344 0.94762 1.16519 0.82903 0.83614 0.83222 1.90902 1.59272 1.62263 1.29557 0.87994 0.88898 0.82301 0.83635 0.85113 0.88547 0.91609 0.90178 0.90187 0.88912 0.89299 0.83785 0.84643 0.84558 0.83981 0.84010 0.88466 0.88391 0.90321 0.90234 0.91428 0.89314 Number of geometries 1 Number of calculations of the screened coulomb radii 1 The total number of SCF iterations 39. 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 -23.85 17.33 -20.23 -0.35 -24.20 16 2 C 0.49 15.69 8.12 36.01 0.29 15.98 16 3 O -0.69 -24.19 18.00 -20.22 -0.36 -24.55 16 4 C 0.01 0.26 5.88 -5.19 -0.03 0.23 16 5 N -0.45 -9.47 2.06 -120.63 -0.25 -9.72 16 6 C 0.19 2.95 10.25 -16.85 -0.17 2.78 16 7 C -0.27 -3.34 9.99 -40.01 -0.40 -3.74 16 8 C 0.03 0.35 9.41 -38.71 -0.36 -0.01 16 9 C -0.28 -5.05 3.84 -104.51 -0.40 -5.45 16 10 C 0.60 10.71 6.69 -12.68 -0.08 10.62 16 11 O -0.52 -11.71 16.50 5.23 0.09 -11.62 16 12 N -0.61 -7.36 2.95 -174.34 -0.51 -7.87 16 13 C 0.11 1.08 6.27 -3.89 -0.02 1.06 16 14 C -0.11 -0.88 5.18 -26.92 -0.14 -1.02 16 15 C -0.07 -0.36 0.76 -154.34 -0.12 -0.48 16 16 C -0.12 -0.60 6.78 -26.09 -0.18 -0.78 16 17 C -0.17 -0.52 2.96 -89.74 -0.27 -0.79 16 18 C 0.39 1.06 9.53 37.16 0.35 1.41 16 19 O -0.71 -10.08 16.53 -57.73 -0.95 -11.04 16 20 O -0.74 -11.33 17.78 -57.73 -1.03 -12.36 16 21 C -0.10 -0.13 6.41 -26.07 -0.17 -0.30 16 22 C -0.12 -0.80 5.25 -26.69 -0.14 -0.94 16 23 C 0.11 0.92 6.10 -3.67 -0.02 0.90 16 24 C 0.54 12.22 7.43 -14.92 -0.11 12.11 16 25 O -0.54 -14.59 16.10 5.02 0.08 -14.51 16 26 H 0.10 2.45 7.38 -51.93 -0.38 2.06 16 27 H 0.09 1.77 8.00 -51.93 -0.42 1.35 16 28 H 0.16 1.98 8.02 -52.49 -0.42 1.56 16 29 H 0.15 1.23 8.06 -52.49 -0.42 0.81 16 30 H 0.13 1.28 8.06 -52.48 -0.42 0.86 16 31 H 0.10 1.18 6.97 -51.93 -0.36 0.81 16 32 H 0.07 0.43 7.41 -51.93 -0.38 0.04 16 33 H 0.08 0.49 7.30 -51.93 -0.38 0.11 16 34 H 0.08 0.84 8.14 -51.93 -0.42 0.42 16 35 H 0.09 0.32 7.85 -51.93 -0.41 -0.09 16 36 H 0.09 0.67 8.09 -51.93 -0.42 0.25 16 37 H 0.14 0.73 7.19 -51.93 -0.37 0.36 16 38 H 0.14 -0.14 8.14 -51.93 -0.42 -0.57 16 39 H 0.14 -0.06 7.84 -51.93 -0.41 -0.47 16 40 H 0.33 4.28 8.90 45.56 0.41 4.68 16 41 H 0.33 4.45 8.90 45.56 0.41 4.85 16 42 H 0.10 0.08 7.33 -51.93 -0.38 -0.30 16 43 H 0.10 -0.11 8.03 -51.93 -0.42 -0.53 16 44 H 0.08 0.30 8.12 -51.93 -0.42 -0.12 16 45 H 0.08 0.78 8.14 -51.93 -0.42 0.36 16 46 H 0.07 0.34 8.05 -51.93 -0.42 -0.08 16 47 H 0.09 0.86 6.05 -51.92 -0.31 0.55 16 LS Contribution 390.10 15.07 5.88 5.88 Total: -1.00 -54.89 390.10 -6.59 -61.48 By element: Atomic # 1 Polarization: 24.14 SS G_CDS: -7.21 Total: 16.93 kcal Atomic # 6 Polarization: 33.56 SS G_CDS: -1.97 Total: 31.59 kcal Atomic # 7 Polarization: -16.83 SS G_CDS: -0.76 Total: -17.59 kcal Atomic # 8 Polarization: -95.75 SS G_CDS: -2.53 Total: -98.28 kcal Total LS contribution 5.88 Total: 5.88 kcal Total: -54.89 -6.59 -61.48 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. REAL300009850820.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 10.856 kcal (2) G-P(sol) polarization free energy of solvation -54.888 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system -44.032 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy -6.591 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -61.479 kcal (6) G-S(sol) free energy of system = (1) + (5) -50.623 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 4.36 seconds