bensulfuron_CONF528_octanol

Title:	bensulfuron_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427422
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_CONF528_octanol
S	1.273405	-0.578143	-0.019890
O	1.989768	-1.415433	0.920715
O	1.468077	0.861757	0.012049
O	2.933209	2.669813	-2.200620
O	1.403578	1.380453	-3.183001
O	-0.450371	-3.023163	0.098116
O	-2.685525	2.568433	1.881119
O	-5.778808	-0.516838	3.443975
N	-0.374248	-0.753787	0.189203
N	-2.215936	-1.927784	0.979391
N	-2.435623	0.348445	1.403292
N	-4.003087	-1.224485	2.196657
C	1.590913	-1.179335	-1.680751
C	3.020213	-0.867987	-2.012857
C	3.444545	0.407009	-2.410334
C	3.970833	-1.864858	-1.824280
C	4.798120	0.645458	-2.631260
C	5.315348	-1.625814	-2.062134
C	5.729394	-0.368225	-2.470321
C	2.471837	1.512489	-2.637546
C	-0.966550	-1.970945	0.406109
C	-2.907466	-0.878111	1.547682
C	-3.121416	1.327314	1.985661
C	-4.679347	-0.238637	2.769065
C	-4.282150	1.092056	2.702616
C	2.089617	3.809655	-2.364490
C	-1.483064	2.822604	1.159780
C	-6.197565	-1.874064	3.552982
H	0.869770	-0.707605	-2.343876
H	1.406914	-2.252822	-1.668912
H	3.652519	-2.845470	-1.493990
H	-0.893352	0.080538	0.498105
H	5.133075	1.625043	-2.944614
H	6.036730	-2.419569	-1.920635
H	6.776239	-0.171155	-2.658688
H	-2.646566	-2.834870	1.103683
H	-4.837906	1.886294	3.179375
H	1.164334	3.697928	-1.798850
H	2.649181	4.653803	-1.971760
H	1.853239	3.990195	-3.412917
H	-1.333450	3.898026	1.208824
H	-0.625209	2.327729	1.616301
H	-1.569575	2.526861	0.113445
H	-7.094562	-1.854987	4.166519
H	-6.438498	-2.301854	2.579678
H	-5.443678	-2.492339	4.040590

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	1.794632
S1	N9	1.670129
S1	O3	1.453351
S1	O2	1.448782
O4	C26	1.427495
O4	C20	1.320291
O5	C20	1.206703
O6	C21	1.211802
O7	C27	1.425077
O7	C23	1.319586
O8	C28	1.424536
O8	C24	1.319740
N9	C21	1.370891
N9	H32	1.030043
N10	C22	1.379486
N10	C21	1.375311
N10	H36	1.011778
N11	C23	1.329530
N11	C22	1.322091
N12	C24	1.325472
N12	C22	1.319670
C13	C14	1.500043
C13	H30	1.089206
C13	H29	1.087341
C14	C15	1.401307
C14	C16	1.390321
C15	C20	1.489924
C15	C17	1.392060
C16	C18	1.386159
C16	H31	1.082596
C17	C19	1.385903
C17	H33	1.081653
C18	C19	1.385489
C18	H34	1.081878
C19	H35	1.081759
C23	C25	1.384440
C24	C25	1.390297
C25	H37	1.080268
C26	H38	1.090220
C26	H40	1.089802
C26	H39	1.086248
C27	H43	1.090763
C27	H42	1.090517
C27	H41	1.086886
C28	H45	1.090126
C28	H46	1.090124
C28	H44	1.086920

Solvation input


CPCM Dielectric	-0.04159673Eh
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	-1764.53427828	Eh
Nuclear Repulsion	2913.46461463	Eh
Electronic Energy	-4677.99889291	Eh
One Electron Energy	-8211.14398105	Eh
Two Electron Energy	3533.14508814	Eh
Potential Energy	-3522.67162087	Eh
Kinetic Energy	1758.13734259	Eh
Virial Ratio	2.00363847
Dispersion correction	-0.024106574	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.39010	0.11082	-1.27927
y	6.92093	-5.99031	0.93061
z	-1.90375	1.73901	-0.16474
μ [Debye]			4.04276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53427828	Eh
Final Single Point Energy	-1764.55838486
CPCM Dielectric	-0.04159673	Eh
Nuclear Repulsion	2913.46461463	Eh
Dispersion correction	-0.024106574	Eh

Report data

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