bensulfuron_CONF591_octanol

Title:	bensulfuron_CONF591_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427412
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_CONF591_octanol
S	1.100075	-0.872665	-0.185902
O	1.357948	-2.270516	0.093997
O	1.675726	0.145777	0.676875
O	2.724830	2.069808	-1.477225
O	4.447470	1.901236	-0.075188
O	-1.212980	-2.252422	-1.490702
O	-6.334850	0.100166	2.279252
O	-2.186037	2.070191	2.957138
N	-0.537075	-0.564724	-0.124356
N	-2.764019	-1.211654	-0.225991
N	-4.549698	-0.550288	1.015978
N	-2.446074	0.455372	1.363632
C	1.554483	-0.536872	-1.887856
C	3.029584	-0.773483	-2.032453
C	4.017689	0.108273	-1.569187
C	3.422786	-1.997158	-2.566794
C	5.359033	-0.257805	-1.660099
C	4.760019	-2.342099	-2.675031
C	5.733290	-1.468620	-2.217479
C	3.750977	1.434272	-0.941707
C	-1.475316	-1.405806	-0.664258
C	-3.264093	-0.393035	0.764559
C	-5.056338	0.214962	1.972397
C	-2.965787	1.214687	2.323627
C	-4.300584	1.140535	2.683929
C	2.355550	3.323618	-0.904010
C	-7.125836	-0.860362	1.584567
C	-0.804381	2.133311	2.612445
H	1.227652	0.472940	-2.120443
H	0.986773	-1.233288	-2.503893
H	2.665125	-2.691872	-2.906436
H	-0.865721	0.115351	0.577236
H	6.122083	0.417445	-1.296788
H	5.036757	-3.295893	-3.104303
H	6.781079	-1.727731	-2.289204
H	-3.445473	-1.823692	-0.655708
H	-4.723286	1.754982	3.465706
H	3.144507	4.065566	-1.026852
H	1.470817	3.648735	-1.444617
H	2.114429	3.223508	0.154534
H	-7.178274	-0.645215	0.517057
H	-6.749322	-1.873474	1.728353
H	-8.121743	-0.785064	2.013546
H	-0.375555	2.896186	3.256955
H	-0.296918	1.186892	2.803111
H	-0.660491	2.430822	1.572651

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	1.793291
S1	N9	1.666996
S1	O3	1.453610
S1	O2	1.448734
O4	C26	1.427229
O4	C20	1.320478
O5	C20	1.205825
O6	C21	1.211853
O7	C27	1.425083
O7	C23	1.319822
O8	C28	1.425402
O8	C24	1.319558
N9	C21	1.370843
N9	H32	1.030894
N10	C22	1.378913
N10	C21	1.374965
N10	H36	1.011744
N11	C23	1.325530
N11	C22	1.319364
N12	C24	1.329756
N12	C22	1.322058
C13	C14	1.500938
C13	H30	1.089400
C13	H29	1.086571
C14	C15	1.403018
C14	C16	1.391944
C15	C20	1.491020
C15	C17	1.393371
C16	C18	1.385241
C16	H31	1.082605
C17	C19	1.384490
C17	H33	1.081759
C18	C19	1.385488
C18	H34	1.081934
C19	H35	1.081732
C23	C25	1.390729
C24	C25	1.384557
C25	H37	1.080462
C26	H40	1.090265
C26	H38	1.089968
C26	H39	1.086605
C27	H42	1.090336
C27	H41	1.090236
C27	H43	1.086979
C28	H46	1.091049
C28	H45	1.090679
C28	H44	1.086859

Solvation input


CPCM Dielectric	-0.04543140Eh
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	-1764.53393903	Eh
Nuclear Repulsion	2920.67288264	Eh
Electronic Energy	-4685.20682167	Eh
One Electron Energy	-8224.89739196	Eh
Two Electron Energy	3539.69057029	Eh
Potential Energy	-3522.66725254	Eh
Kinetic Energy	1758.13331351	Eh
Virial Ratio	2.00364058
Dispersion correction	-0.024584894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.92474	0.34265	-2.58209
y	6.84777	-5.50641	1.34135
z	-1.38708	0.34695	-1.04013
μ [Debye]			7.85423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53393903	Eh
Final Single Point Energy	-1764.55852392
CPCM Dielectric	-0.0454314	Eh
Nuclear Repulsion	2920.67288264	Eh
Dispersion correction	-0.024584894	Eh

Report data

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