flufenacet_CONF10_water

Title:	flufenacet_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367669
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_CONF10_water
S	2.523542	2.162077	1.197550
F	-2.874379	-5.609217	1.089444
F	3.979726	3.685659	-1.166483
F	5.332886	2.247960	-0.326549
F	4.428503	1.875992	-2.250351
O	0.450336	0.733039	1.936968
O	-1.354990	1.735826	0.304400
N	-2.396364	-0.242740	-0.083172
N	1.396313	0.299965	-0.140596
N	2.399162	0.747690	-0.914495
C	-3.253209	0.295435	-1.157494
C	-2.504726	-1.626713	0.231740
C	-4.727362	0.055536	-0.877543
C	-2.842126	-0.257141	-2.514215
C	-1.498419	0.543578	0.535706
C	-0.642801	-0.121779	1.611171
C	-3.393953	-2.049058	1.212366
C	-1.736104	-2.562805	-0.452144
C	-3.523494	-3.397218	1.509706
C	-1.853257	-3.912843	-0.163353
C	-2.751529	-4.303827	0.810672
C	1.324454	0.936452	0.983290
C	3.068080	1.699217	-0.372453
C	4.215352	2.377542	-1.043555
H	-3.081479	1.369786	-1.159799
H	-4.988492	-1.002863	-0.910424
H	-5.024830	0.456155	0.091477
H	-5.319400	0.561039	-1.640847
H	-1.782072	-0.092812	-2.709105
H	-3.406796	0.249554	-3.297351
H	-3.048647	-1.324681	-2.601851
H	-1.217152	-0.224310	2.532522
H	-0.278179	-1.107591	1.324487
H	-3.989794	-1.323822	1.750284
H	-1.029209	-2.236295	-1.203183
H	-4.214153	-3.732289	2.271792
H	-1.253672	-4.645771	-0.686382

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	1.727969
S1	C23	1.725013
F2	C21	1.340466
F3	C24	1.334841
F4	C24	1.334081
F5	C24	1.324138
O6	C16	1.425414
O6	C22	1.309565
O7	C15	1.222918
N8	C11	1.475799
N8	C12	1.423479
N8	C15	1.344474
N9	N10	1.343534
N9	C22	1.293599
N10	C23	1.283224
C11	C13	1.519556
C11	H25	1.087992
C11	C14	1.521519
C12	C17	1.389506
C12	C18	1.390951
C13	H26	1.090632
C13	H27	1.089946
C13	H28	1.090264
C14	H29	1.090275
C14	H30	1.090364
C14	H31	1.090859
C15	C16	1.526895
C16	H33	1.089478
C16	H32	1.090541
C17	C19	1.386624
C17	H34	1.081827
C18	H35	1.081836
C18	C20	1.385542
C19	H36	1.081692
C19	C21	1.380767
C20	C21	1.381480
C20	H37	1.081779
C23	C24	1.492225

Solvation input


CPCM Dielectric	-0.03303126Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1653.74262767	Eh
Nuclear Repulsion	2278.21745641	Eh
Electronic Energy	-3931.96008409	Eh
One Electron Energy	-6802.85623616	Eh
Two Electron Energy	2870.89615208	Eh
Potential Energy	-3302.14011135	Eh
Kinetic Energy	1648.39748368	Eh
Virial Ratio	2.00324263
Dispersion correction	-0.018657679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.67072	44.75487	-1.91585
y	-14.32400	12.96704	-1.35697
z	-3.52730	4.71515	1.18785
μ [Debye]			6.68779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1653.74262767	Eh
Final Single Point Energy	-1653.76128535
CPCM Dielectric	-0.03303126	Eh
Nuclear Repulsion	2278.21745641	Eh
Dispersion correction	-0.018657679	Eh

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