primisulfuron_CONF195_octanol

Title:	primisulfuron_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425651
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12F4N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
primisulfuron_CONF195_octanol
S	-1.374164	-2.010626	-1.319601
F	1.903618	5.724654	0.574397
F	3.827041	6.183586	-0.300693
F	3.967686	-2.539324	0.831168
F	1.922957	-2.035147	1.313107
O	-0.750774	-3.025778	-0.493034
O	-1.295359	-2.103156	-2.760821
O	-1.782608	-1.538314	1.792008
O	-2.770143	-3.489487	2.257609
O	-1.915964	0.789362	-2.089155
O	3.451209	4.148866	0.305547
O	3.453753	-0.449847	0.966719
N	-0.636997	-0.592812	-0.832892
N	-0.117674	1.669288	-1.054764
N	1.657335	2.899041	-0.358897
N	1.648141	0.570417	-0.006431
C	-3.086414	-1.876844	-0.874928
C	-3.528470	-2.213282	0.405878
C	-3.987595	-1.593576	-1.890472
C	-4.895493	-2.271565	0.642230
C	-5.347878	-1.624049	-1.626238
C	-5.800545	-1.968619	-0.363954
C	-2.641352	-2.511283	1.569407
C	-0.949871	0.618967	-1.381197
C	1.110189	1.696952	-0.447157
C	2.847327	2.959299	0.198534
C	2.851321	0.665179	0.533540
C	3.533665	1.855439	0.678872
C	-0.902738	-1.687520	2.909111
C	2.858389	5.262272	-0.251476
C	2.982815	-1.678589	0.561812
H	-3.643624	-1.359509	-2.887008
H	0.178694	-0.678703	-0.225999
H	-5.256984	-2.543789	1.624893
H	-6.048999	-1.393933	-2.416533
H	-6.861524	-2.010294	-0.158201
H	-0.437500	2.564612	-1.402726
H	4.519648	1.917894	1.114710
H	-0.312570	-2.599368	2.836681
H	-1.462129	-1.694487	3.844428
H	-0.249874	-0.820111	2.892673
H	2.442563	5.097134	-1.244417
H	2.719004	-1.724715	-0.495366

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	C17	1.774100
S1	N13	1.670478
S1	O6	1.449952
S1	O7	1.446336
F2	C30	1.344415
F3	C30	1.337733
F4	C31	1.335436
F5	C31	1.347174
O8	C29	1.429809
O8	C23	1.316686
O9	C23	1.202951
O10	C24	1.209783
O11	C30	1.378906
O11	C26	1.338355
O12	C31	1.376786
O12	C27	1.339347
N13	C24	1.366359
N13	H33	1.020318
N14	C24	1.379233
N14	C25	1.370255
N14	H37	1.012409
N15	C25	1.323698
N15	C26	1.315462
N16	C25	1.323901
N16	C27	1.322192
C17	C18	1.396090
C17	C19	1.386974
C18	C23	1.493179
C18	C20	1.388528
C19	C21	1.386044
C19	H32	1.079902
C20	C22	1.386832
C20	H34	1.081854
C21	C22	1.384557
C21	H35	1.081245
C22	H36	1.081549
C26	C28	1.385746
C27	C28	1.379650
C28	H38	1.079823
C29	H40	1.089855
C29	H39	1.088582
C29	H41	1.085772
C30	H42	1.089088
C31	H43	1.090573

Solvation input


CPCM Dielectric	-0.04630782Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2122.26670576	Eh
Nuclear Repulsion	3545.61256966	Eh
Electronic Energy	-5667.87927542	Eh
One Electron Energy	-9972.85404888	Eh
Two Electron Energy	4304.97477346	Eh
Potential Energy	-4237.33478546	Eh
Kinetic Energy	2115.06807970	Eh
Virial Ratio	2.00340350
Dispersion correction	-0.024574042	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.13765	24.32473	0.18708
y	-11.55507	13.97479	2.41973
z	1.32697	-1.10234	0.22463
μ [Debye]			6.19518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2122.26670576	Eh
Final Single Point Energy	-2122.2912798
CPCM Dielectric	-0.04630782	Eh
Nuclear Repulsion	3545.61256966	Eh
Dispersion correction	-0.024574042	Eh

Report data

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