tribenuron_CONF38_octanol

Title:	tribenuron_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425969
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_CONF38_octanol
S	1.847552	-0.274232	-1.538067
O	2.247633	-1.247240	-2.529517
O	1.936501	1.143864	-1.837895
O	2.861896	2.721884	0.716835
O	0.453268	-2.695573	-0.683779
O	0.867421	1.746339	0.995970
O	-5.602885	-0.008528	0.954751
N	0.247135	-0.496893	-1.140374
N	-1.586195	-1.740478	-0.348255
N	-1.992746	0.564808	-0.493261
N	-3.619859	-0.910168	0.310034
N	-4.058425	1.405379	0.218576
C	2.751456	-0.580856	-0.045262
C	2.832478	0.407037	0.935946
C	3.435883	-1.779162	0.083590
C	3.611223	0.168184	2.058747
C	-0.240043	-1.703794	-0.723655
C	4.194220	-2.009598	1.220976
C	4.280064	-1.038841	2.204946
C	2.063266	1.689163	0.867666
C	-2.415115	-0.651973	-0.179326
C	-2.135853	-3.053375	-0.008271
C	-2.844009	1.565461	-0.268744
C	-4.390714	0.144973	0.480465
C	-2.381283	2.935586	-0.610393
C	2.258867	4.017815	0.645842
C	-6.060642	-1.322284	1.272062
H	-0.369243	0.331740	-1.053443
H	3.390476	-2.528984	-0.693218
H	3.690192	0.923701	2.830002
H	4.723172	-2.946649	1.328544
H	4.876610	-1.213965	3.090179
H	-2.292755	-3.147165	1.064795
H	-3.082165	-3.204716	-0.519344
H	-1.446692	-3.824270	-0.328214
H	-3.069044	3.688110	-0.234184
H	-1.386304	3.115640	-0.204498
H	-2.309262	3.041775	-1.694691
H	3.077940	4.718007	0.510203
H	1.579440	4.088382	-0.203473
H	1.724339	4.258806	1.564504
H	-5.446984	-1.784032	2.045395
H	-6.077495	-1.964024	0.391371
H	-7.073809	-1.195985	1.644146

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	1.771871
S1	N8	1.664053
S1	O3	1.452173
S1	O2	1.445608
O4	C26	1.431126
O4	C20	1.314181
O5	C17	1.210742
O6	C20	1.204067
O7	C27	1.426949
O7	C24	1.310675
N8	C17	1.366604
N8	H28	1.036393
N9	C22	1.463356
N9	C17	1.397997
N9	C21	1.378582
N10	C23	1.332803
N10	C21	1.325710
N11	C21	1.325725
N11	C24	1.317796
N12	C24	1.329521
N12	C23	1.318299
C13	C14	1.394728
C13	C15	1.385994
C14	C20	1.496729
C14	C16	1.387147
C15	C18	1.386298
C15	H29	1.080613
C16	C19	1.387671
C16	H30	1.082532
C18	C19	1.384895
C18	H31	1.081400
C19	H32	1.081745
C22	H33	1.088524
C22	H34	1.086097
C22	H35	1.082398
C23	C25	1.485962
C25	H38	1.091863
C25	H37	1.089566
C25	H36	1.086665
C26	H40	1.089925
C26	H41	1.089833
C26	H39	1.086070
C27	H42	1.089877
C27	H43	1.089831
C27	H44	1.086695

Solvation input


CPCM Dielectric	-0.04220539Eh
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	-1705.34349332	Eh
Nuclear Repulsion	2857.18529698	Eh
Electronic Energy	-4562.52879030	Eh
One Electron Energy	-8018.02085659	Eh
Two Electron Energy	3455.49206629	Eh
Potential Energy	-3404.53472738	Eh
Kinetic Energy	1699.19123406	Eh
Virial Ratio	2.00362070
Dispersion correction	-0.023894896	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.94709	8.20867	-0.73842
y	2.67842	-2.62684	0.05158
z	9.06670	-6.52392	2.54278
μ [Debye]			6.73151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34349332	Eh
Final Single Point Energy	-1705.36738822
CPCM Dielectric	-0.04220539	Eh
Nuclear Repulsion	2857.18529698	Eh
Dispersion correction	-0.023894896	Eh

Report data

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