bensulfuron_CONF516_octanol

Title:	bensulfuron_CONF516_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427433
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF516_octanol
S	1.371805	-1.818152	-0.621056
O	0.872032	-1.365750	-1.907939
O	1.573359	-3.232350	-0.381629
O	2.118093	0.930419	-3.837548
O	3.655957	-0.464530	-3.029202
O	1.181819	-2.008113	2.367943
O	-3.402770	0.781314	-0.893049
O	-5.039772	0.484447	3.440782
N	0.255286	-1.202460	0.454023
N	-0.861016	-1.056882	2.481706
N	-2.120608	-0.131526	0.760899
N	-2.944146	-0.283227	2.964624
C	2.892786	-0.956706	-0.219338
C	2.741966	0.525442	-0.355580
C	2.688091	1.181671	-1.592531
C	2.593080	1.272847	0.807596
C	2.502408	2.561017	-1.632176
C	2.426312	2.648328	0.762220
C	2.384271	3.294439	-0.462015
C	2.876420	0.443430	-2.873138
C	0.259441	-1.467269	1.796032
C	-2.023525	-0.464107	2.036664
C	-3.258797	0.434479	0.372016
C	-4.074209	0.281913	2.563826
C	-4.302415	0.674764	1.249481
C	2.229154	0.324462	-5.125652
C	-2.338643	0.523839	-1.805852
C	-4.841499	0.074864	4.790856
H	3.643125	-1.385782	-0.883076
H	3.148938	-1.244328	0.800181
H	2.620882	0.769547	1.766108
H	-0.569142	-0.719546	0.070292
H	2.469493	3.076878	-2.582049
H	2.329016	3.209763	1.682016
H	2.258181	4.367763	-0.511185
H	-0.837183	-1.256323	3.473244
H	-5.228830	1.132746	0.934847
H	1.548164	0.870823	-5.771074
H	3.240772	0.403446	-5.521991
H	1.932703	-0.723313	-5.096093
H	-2.686078	0.884338	-2.770410
H	-1.432402	1.066967	-1.533991
H	-2.124239	-0.542365	-1.886352
H	-4.674171	-0.999726	4.866667
H	-4.007364	0.601562	5.254844
H	-5.760108	0.330831	5.312274

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.793558
S1	N9	1.667779
S1	O2	1.452759
S1	O3	1.448415
O4	C26	1.427841
O4	C20	1.319964
O5	C20	1.206824
O6	C21	1.212590
O7	C27	1.425436
O7	C23	1.319626
O8	C28	1.424700
O8	C24	1.319994
N9	C21	1.367892
N9	H32	1.029630
N10	C22	1.378721
N10	C21	1.376223
N10	H36	1.011678
N11	C23	1.329310
N11	C22	1.321973
N12	C24	1.325543
N12	C22	1.319610
C13	C14	1.496018
C13	H30	1.089844
C13	H29	1.089800
C14	C15	1.401280
C14	C16	1.390597
C15	C20	1.490108
C15	C17	1.392352
C16	C18	1.386297
C16	H31	1.082972
C17	C19	1.386052
C17	H33	1.081413
C18	C19	1.384911
C18	H34	1.081989
C19	H35	1.081823
C23	C25	1.384493
C24	C25	1.390652
C25	H37	1.080272
C26	H39	1.089355
C26	H40	1.089307
C26	H38	1.085738
C27	H42	1.090949
C27	H43	1.090523
C27	H41	1.086758
C28	H44	1.090179
C28	H45	1.090173
C28	H46	1.086848

Solvation input


CPCM Dielectric	-0.04193509Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.53619623	Eh
Nuclear Repulsion	2990.42245454	Eh
Electronic Energy	-4754.95865076	Eh
One Electron Energy	-8364.37592625	Eh
Two Electron Energy	3609.41727549	Eh
Potential Energy	-3522.67328810	Eh
Kinetic Energy	1758.13709188	Eh
Virial Ratio	2.00363971
Dispersion correction	-0.025648549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.29475	2.35239	-1.94236
y	10.33637	-7.07691	3.25946
z	-2.54060	3.37955	0.83896
μ [Debye]			9.87733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53619623	Eh
Final Single Point Energy	-1764.56184478
CPCM Dielectric	-0.04193509	Eh
Nuclear Repulsion	2990.42245454	Eh
Dispersion correction	-0.025648549	Eh

Report data

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