saflufenacil_CONF186_octanol

Title:	saflufenacil_CONF186_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362504
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClF4N4O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
saflufenacil_CONF186_octanol
Cl	-3.153165	3.175157	1.424754
S	-4.052304	-1.050014	-1.710892
F	1.844104	3.148526	1.609381
F	6.553688	-1.232693	0.893541
F	5.964139	-1.905891	-1.049459
F	6.728882	0.095904	-0.780506
O	-3.543083	-1.355660	-3.031706
O	-5.267404	-0.281307	-1.568419
O	-3.712797	0.200936	0.973758
O	2.019377	1.357818	-1.680694
O	2.238965	0.095689	2.658040
N	-4.168134	-2.382940	-0.819044
N	-2.768969	-0.156459	-1.051411
N	2.118556	0.682012	0.472991
N	3.862583	0.201340	-1.025661
C	-5.283296	-2.598732	0.129541
C	-4.771140	-3.102184	1.469977
C	-6.307453	-3.543801	-0.478160
C	-3.085433	-3.352747	-0.873112
C	0.838324	1.253104	0.692032
C	-1.566910	1.142425	0.563677
C	-2.792165	0.367764	0.208116
C	-0.315192	0.581826	0.338923
C	2.632900	0.788191	-0.808362
C	4.567166	-0.334612	0.023792
C	2.767383	0.118583	1.567812
C	0.732450	2.502731	1.274866
C	4.078167	-0.398043	1.271137
C	-1.637798	2.401801	1.158314
C	-0.490880	3.092724	1.511661
C	4.368582	0.286715	-2.399624
C	5.966846	-0.850868	-0.233594
H	-5.757884	-1.635317	0.301648
H	-4.374782	-4.116757	1.410892
H	-3.999730	-2.453061	1.883261
H	-5.599611	-3.120250	2.178686
H	-7.133193	-3.701313	0.216854
H	-5.873053	-4.520216	-0.700593
H	-6.722120	-3.135927	-1.400434
H	-2.525870	-3.266254	-1.801064
H	-3.502178	-4.358486	-0.847855
H	-2.392139	-3.236400	-0.039082
H	-2.034718	0.103177	-1.701412
H	-0.230948	-0.403238	-0.103644
H	4.639329	-0.820665	2.089094
H	-0.542100	4.076342	1.959183
H	4.979931	-0.572346	-2.647020
H	4.934896	1.203715	-2.553458
H	3.526698	0.277631	-3.082742

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C29	1.722036
S2	N12	1.607949
S2	O7	1.448197
S2	O8	1.444880
S2	N13	1.697146
F3	C27	1.328430
F4	C32	1.326879
F5	C32	1.333685
F6	C32	1.332737
O9	C22	1.208968
O10	C24	1.209069
O11	C26	1.211754
N12	C19	1.454541
N12	C16	1.479853
N13	H43	1.014414
N13	C22	1.364462
N14	C20	1.418844
N14	C24	1.384807
N14	C26	1.391784
N15	C25	1.372965
N15	C24	1.379758
N15	C31	1.466662
C16	C17	1.520703
C16	C18	1.520314
C16	H33	1.087669
C17	H35	1.089604
C17	H34	1.090848
C17	H36	1.090394
C18	H39	1.090367
C18	H38	1.091589
C18	H37	1.090734
C19	H42	1.090779
C19	H41	1.088956
C19	H40	1.087054
C20	C27	1.382922
C20	C23	1.380543
C21	C23	1.389814
C21	C29	1.394506
C21	C22	1.492573
C23	H44	1.083196
C25	C28	1.341273
C25	C32	1.513893
C26	C28	1.439817
C27	C30	1.378659
C28	H45	1.078223
C29	C30	1.384792
C30	H46	1.081852
C31	H49	1.084205
C31	H48	1.088699
C31	H47	1.083023

Solvation input


CPCM Dielectric	-0.05423640Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2511.23220530	Eh
Nuclear Repulsion	3849.65027549	Eh
Electronic Energy	-6360.88248079	Eh
One Electron Energy	-11113.31560083	Eh
Two Electron Energy	4752.43312004	Eh
Potential Energy	-5014.55539780	Eh
Kinetic Energy	2503.32319249	Eh
Virial Ratio	2.00315941
Dispersion correction	-0.028602638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.40512	48.59351	3.18839
y	-32.36500	30.50054	-1.86446
z	-6.90904	6.46183	-0.44721
μ [Debye]			9.45673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2322053	Eh
Final Single Point Energy	-2511.26080794
CPCM Dielectric	-0.0542364	Eh
Nuclear Repulsion	3849.65027549	Eh
Dispersion correction	-0.028602638	Eh

Report data

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