bensulfuron_CONF597_octanol

Title:	bensulfuron_CONF597_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427410
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_CONF597_octanol
S	0.821794	0.651979	-0.567091
O	1.792248	0.795578	0.500440
O	0.310439	1.842900	-1.222665
O	4.882423	0.178506	0.367856
O	3.761715	-1.654797	-0.235545
O	0.448647	-1.927278	0.919748
O	-5.915627	-1.184582	3.150406
O	-4.272509	2.166326	0.390551
N	-0.554164	-0.109412	-0.008879
N	-1.717223	-1.527819	1.414049
N	-3.816347	-1.364887	2.273883
N	-2.995053	0.332664	0.858876
C	1.479410	-0.468188	-1.803952
C	2.699864	0.160851	-2.407508
C	3.941819	0.174271	-1.760482
C	2.567467	0.824889	-3.621800
C	5.019885	0.828927	-2.349024
C	3.650168	1.456211	-4.214133
C	4.880474	1.455854	-3.577078
C	4.159197	-0.541607	-0.471311
C	-0.528650	-1.224802	0.787440
C	-2.891403	-0.812778	1.511216
C	-4.949116	-0.688510	2.400772
C	-4.131186	1.007130	1.005285
C	-5.175121	0.536844	1.783386
C	5.183605	-0.402721	1.636145
C	-5.714128	-2.440181	3.793062
C	-3.180166	2.684702	-0.364801
H	0.692253	-0.606737	-2.545265
H	1.673241	-1.420998	-1.316482
H	1.604556	0.838152	-4.116173
H	-1.427428	0.438259	-0.018879
H	5.982956	0.837487	-1.856596
H	3.529132	1.952179	-5.167917
H	5.731943	1.945616	-4.030162
H	-1.696620	-2.386031	1.949417
H	-6.098154	1.084784	1.904511
H	5.787008	-1.304348	1.530261
H	5.751891	0.347353	2.179214
H	4.275673	-0.637081	2.191720
H	-6.631700	-2.639091	4.340683
H	-5.546768	-3.240329	3.071871
H	-4.879077	-2.407179	4.493064
H	-2.299712	2.844035	0.258503
H	-2.928286	2.039743	-1.207325
H	-3.517132	3.644548	-0.747240

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	1.793616
S1	N9	1.668705
S1	O3	1.452430
S1	O2	1.449836
O4	C26	1.427267
O4	C20	1.321295
O5	C20	1.205309
O6	C21	1.210821
O7	C27	1.424829
O7	C23	1.319917
O8	C28	1.425652
O8	C24	1.319699
N9	C21	1.370719
N9	H32	1.030841
N10	C22	1.378196
N10	C21	1.377376
N10	H36	1.011717
N11	C23	1.325425
N11	C22	1.319851
N12	C24	1.329337
N12	C22	1.322244
C13	C14	1.499826
C13	H29	1.090118
C13	H30	1.087678
C14	C15	1.400455
C14	C16	1.390317
C15	C20	1.490536
C15	C17	1.391827
C16	C18	1.386242
C16	H31	1.082487
C17	C19	1.385853
C17	H33	1.081695
C18	C19	1.385457
C18	H34	1.081822
C19	H35	1.081735
C23	C25	1.390588
C24	C25	1.384345
C25	H37	1.080231
C26	H38	1.090063
C26	H40	1.089921
C26	H39	1.086501
C27	H43	1.090139
C27	H42	1.090120
C27	H41	1.086919
C28	H45	1.090533
C28	H44	1.090456
C28	H46	1.086789

Solvation input


CPCM Dielectric	-0.04482909Eh
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	-1764.53427229	Eh
Nuclear Repulsion	2903.06795346	Eh
Electronic Energy	-4667.60222575	Eh
One Electron Energy	-8190.90435677	Eh
Two Electron Energy	3523.30213102	Eh
Potential Energy	-3522.66980156	Eh
Kinetic Energy	1758.13552927	Eh
Virial Ratio	2.00363950
Dispersion correction	-0.024073961	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.03330	-1.66082	-1.69413
y	0.43322	-0.47436	-0.04113
z	0.28029	-0.75723	-0.47694
μ [Debye]			4.47474

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53427229	Eh
Final Single Point Energy	-1764.55834625
CPCM Dielectric	-0.04482909	Eh
Nuclear Repulsion	2903.06795346	Eh
Dispersion correction	-0.024073961	Eh

Report data

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