flufenacet_CONF7_octanol

Title:	flufenacet_CONF7_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367672
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F4N3O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
flufenacet_CONF7_octanol
S	2.335512	2.645370	0.742225
F	-2.358892	-5.151109	2.320528
F	4.790022	1.140282	-1.970266
F	4.280063	3.220842	-1.729212
F	5.349881	2.199557	-0.174506
O	0.105044	1.541830	1.579540
O	-1.548898	1.792976	-0.456597
N	-2.485767	-0.257453	-0.218740
N	1.325262	0.437794	-0.057526
N	2.464059	0.589464	-0.751684
C	-3.264509	-0.127330	-1.466519
C	-2.451659	-1.515893	0.444827
C	-4.643923	-0.752965	-1.336524
C	-2.499484	-0.695104	-2.654728
C	-1.669038	0.748000	0.158311
C	-0.911054	0.549754	1.469115
C	-3.357191	-1.799854	1.460524
C	-1.507950	-2.469769	0.075603
C	-3.331016	-3.028957	2.102131
C	-1.469172	-3.701185	0.709522
C	-2.387829	-3.958791	1.709328
C	1.117428	1.418107	0.761151
C	3.098780	1.664931	-0.458015
C	4.393644	2.051996	-1.095378
H	-3.398683	0.942987	-1.621083
H	-5.201740	-0.336520	-0.496580
H	-5.211947	-0.542081	-2.243733
H	-4.604380	-1.837428	-1.222770
H	-3.031362	-0.469168	-3.580090
H	-2.399762	-1.780268	-2.590872
H	-1.501352	-0.262231	-2.733756
H	-1.580456	0.722090	2.312903
H	-0.478467	-0.444335	1.577535
H	-4.086660	-1.056830	1.755972
H	-0.784581	-2.240364	-0.696423
H	-4.032691	-3.255815	2.894517
H	-0.732686	-4.444749	0.433613

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	C22	1.729237
S1	C23	1.727546
F2	C21	1.340159
F3	C24	1.324299
F4	C24	1.334484
F5	C24	1.335728
O6	C22	1.307666
O6	C16	1.424382
O7	C15	1.218409
N8	C11	1.476592
N8	C15	1.349129
N8	C12	1.423080
N9	N10	1.342281
N9	C22	1.294002
N10	C23	1.282865
C11	C13	1.520231
C11	H25	1.089712
C11	C14	1.522981
C12	C17	1.390058
C12	C18	1.391687
C13	H26	1.090913
C13	H27	1.090941
C13	H28	1.091130
C14	H29	1.090979
C14	H30	1.091606
C14	H31	1.090822
C15	C16	1.527105
C16	H32	1.090769
C16	H33	1.089541
C17	C19	1.386737
C17	H34	1.082358
C18	C20	1.385548
C18	H35	1.082550
C19	C21	1.381480
C19	H36	1.082445
C20	H37	1.082324
C20	C21	1.381993
C23	C24	1.494230

Solvation input


CPCM Dielectric	-0.02711453Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1653.74840696	Eh
Nuclear Repulsion	2279.72629303	Eh
Electronic Energy	-3933.47469999	Eh
One Electron Energy	-6805.78871899	Eh
Two Electron Energy	2872.31401900	Eh
Potential Energy	-3302.11594936	Eh
Kinetic Energy	1648.36754240	Eh
Virial Ratio	2.00326436
Dispersion correction	-0.018802863	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.83146	44.87901	-1.95245
y	-15.89943	15.04970	-0.84973
z	-4.72963	6.03388	1.30425
μ [Debye]			6.34695

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74840696	Eh
Final Single Point Energy	-1653.76720982
CPCM Dielectric	-0.02711453	Eh
Nuclear Repulsion	2279.72629303	Eh
Dispersion correction	-0.018802863	Eh

Report data

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