tribenuron_CONF1_octanol

Title:	tribenuron_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425982
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF1_octanol
S	1.584323	-0.235666	-1.465668
O	1.919981	-1.141459	-2.541295
O	1.562639	1.196607	-1.708962
O	2.632074	2.690561	0.900938
O	0.466183	-2.732908	-0.481472
O	0.750186	1.534337	1.259833
O	-3.091409	2.383697	-0.613334
N	0.052758	-0.564805	-0.909933
N	-1.626268	-1.954638	-0.021833
N	-3.750384	-1.323438	0.574646
N	-2.297860	0.270817	-0.330339
N	-4.481321	0.890714	0.271071
C	2.668692	-0.559334	-0.100404
C	2.798137	0.371596	0.930013
C	3.449565	-1.704250	-0.135243
C	3.724655	0.130828	1.934614
C	-0.313935	-1.806469	-0.476823
C	4.357128	-1.939377	0.886057
C	4.492647	-1.025073	1.917589
C	1.931825	1.586184	1.033788
C	-2.580922	-0.963806	0.073225
C	-2.024670	-3.294278	0.413905
C	-4.665580	-0.361795	0.657490
C	-3.278675	1.148787	-0.218623
C	-6.000656	-0.734274	1.196663
C	1.922994	3.932285	0.963938
C	-1.817832	2.757046	-1.142619
H	-0.626588	0.207454	-0.834983
H	3.363507	-2.408624	-0.950168
H	3.842372	0.842547	2.741439
H	4.961285	-2.836079	0.866289
H	5.204158	-1.205062	2.712319
H	-1.205909	-3.981884	0.246533
H	-2.272033	-3.297623	1.472812
H	-2.886661	-3.636573	-0.152939
H	-6.624113	-1.120486	0.386551
H	-5.916427	-1.519550	1.945246
H	-6.508235	0.128329	1.622137
H	1.161987	3.989550	0.185164
H	1.460060	4.078007	1.939836
H	2.666580	4.706118	0.796754
H	-1.565916	2.177221	-2.030828
H	-1.034028	2.650281	-0.393782
H	-1.910289	3.804723	-1.415653

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	1.773292
S1	N8	1.662187
S1	O3	1.452952
S1	O2	1.445718
O4	C26	1.431308
O4	C20	1.314400
O5	C17	1.211154
O6	C20	1.204182
O7	C27	1.428821
O7	C24	1.309911
N8	C17	1.365202
N8	H28	1.031267
N9	C22	1.463976
N9	C17	1.396849
N9	C21	1.379184
N10	C23	1.330114
N10	C21	1.322271
N11	C21	1.329392
N11	C24	1.321102
N12	C24	1.323918
N12	C23	1.323650
C13	C14	1.394685
C13	C15	1.386293
C14	C20	1.495490
C14	C16	1.387670
C15	C18	1.386365
C15	H29	1.080579
C16	C19	1.387879
C16	H30	1.082297
C18	C19	1.385054
C18	H31	1.081421
C19	H32	1.081776
C22	H34	1.087421
C22	H35	1.086971
C22	H33	1.082213
C23	C25	1.487238
C25	H36	1.092767
C25	H37	1.088177
C25	H38	1.087542
C26	H39	1.090367
C26	H40	1.089917
C26	H41	1.086134
C27	H42	1.090217
C27	H43	1.089268
C27	H44	1.086611

Solvation input


CPCM Dielectric	-0.04093876Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1705.34274952	Eh
Nuclear Repulsion	2887.90238651	Eh
Electronic Energy	-4593.24513603	Eh
One Electron Energy	-8078.93011839	Eh
Two Electron Energy	3485.68498235	Eh
Potential Energy	-3404.53326640	Eh
Kinetic Energy	1699.19051687	Eh
Virial Ratio	2.00362068
Dispersion correction	-0.024859538	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.33684	7.49221	0.15537
y	2.84207	-2.28552	0.55655
z	8.53518	-6.38115	2.15404
μ [Debye]			5.66870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34274952	Eh
Final Single Point Energy	-1705.36760906
CPCM Dielectric	-0.04093876	Eh
Nuclear Repulsion	2887.90238651	Eh
Dispersion correction	-0.024859538	Eh

Report data

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