saflufenacil_CONF80_octanol

Title:	saflufenacil_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362491
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_CONF80_octanol
Cl	-3.346253	2.726091	0.240849
S	-3.540328	-2.612787	-0.138162
F	1.592328	3.478957	-0.016330
F	6.849691	-0.078761	1.585722
F	6.323623	-1.767757	0.378849
F	6.965075	0.076612	-0.548100
O	-3.437881	-3.138094	1.203169
O	-3.115781	-3.408954	-1.270919
O	-3.372554	-0.113351	1.487637
O	2.138721	0.232832	-1.832205
O	2.390763	1.607701	2.465898
N	-5.037530	-2.073752	-0.385839
N	-2.502289	-1.271372	-0.251063
N	2.254981	0.852702	0.335050
N	4.089051	-0.155862	-0.729450
C	-5.364942	-1.513264	-1.713985
C	-5.801250	-0.060903	-1.610709
C	-6.399065	-2.382730	-2.409430
C	-5.964109	-1.860939	0.715784
C	0.900790	1.270669	0.277751
C	-1.455798	0.782929	0.403925
C	-2.541056	-0.221079	0.616730
C	-0.131769	0.363215	0.407607
C	2.791001	0.306096	-0.816958
C	4.817098	0.039147	0.417997
C	2.940326	1.076173	1.526095
C	0.597228	2.610714	0.123063
C	4.306972	0.624768	1.511310
C	-1.725861	2.143208	0.265740
C	-0.704286	3.065259	0.113358
C	4.632911	-0.745245	-1.957197
C	6.253919	-0.436934	0.455228
H	-4.454083	-1.535146	-2.314135
H	-5.052449	0.549345	-1.105729
H	-5.935954	0.346343	-2.612788
H	-6.749168	0.051412	-1.083443
H	-6.035835	-3.403572	-2.527862
H	-6.613065	-1.985188	-3.402051
H	-7.340578	-2.414540	-1.859004
H	-5.734731	-2.522422	1.544742
H	-6.966641	-2.111382	0.373424
H	-5.961753	-0.833734	1.076107
H	-1.834944	-1.285134	-1.014906
H	0.106573	-0.685087	0.539393
H	4.885242	0.772653	2.409172
H	-0.909653	4.120236	-0.010747
H	5.102674	0.013535	-2.579997
H	3.822495	-1.199941	-2.514354
H	5.340237	-1.534276	-1.736078

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	1.722220
S2	N12	1.610440
S2	O7	1.444165
S2	O8	1.448192
S2	N13	1.699902
F3	C27	1.327968
F4	C32	1.327121
F5	C32	1.334834
F6	C32	1.332719
O9	C22	1.208914
O10	C24	1.208951
O11	C26	1.211516
N12	C16	1.478282
N12	C19	1.455133
N13	C22	1.362968
N13	H43	1.014394
N14	C24	1.383191
N14	C26	1.392202
N14	C20	1.418384
N15	C24	1.380578
N15	C31	1.466465
N15	C25	1.372849
C16	C17	1.519994
C16	H33	1.091019
C16	C18	1.519548
C17	H34	1.090005
C17	H35	1.090026
C17	H36	1.090492
C18	H37	1.089991
C18	H38	1.090473
C18	H39	1.091067
C19	H40	1.085055
C19	H41	1.088578
C19	H42	1.088572
C20	C27	1.382678
C20	C23	1.380766
C21	C23	1.388966
C21	C29	1.393696
C21	C22	1.493688
C23	H44	1.083103
C25	C32	1.514098
C25	C28	1.341087
C26	C28	1.439342
C27	C30	1.378638
C28	H45	1.078157
C29	C30	1.384563
C30	H46	1.081921
C31	H47	1.088257
C31	H49	1.082485
C31	H48	1.083488

Solvation input


CPCM Dielectric	-0.05281386Eh
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	-2511.23264190	Eh
Nuclear Repulsion	3849.84226453	Eh
Electronic Energy	-6361.07490643	Eh
One Electron Energy	-11113.81788381	Eh
Two Electron Energy	4752.74297739	Eh
Potential Energy	-5014.56973852	Eh
Kinetic Energy	2503.33709662	Eh
Virial Ratio	2.00315401
Dispersion correction	-0.029394483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.18962	58.22012	1.03050
y	-17.58715	18.21952	0.63237
z	-17.63452	15.12230	-2.51222
μ [Debye]			7.08659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.2326419	Eh
Final Single Point Energy	-2511.26203638
CPCM Dielectric	-0.05281386	Eh
Nuclear Repulsion	3849.84226453	Eh
Dispersion correction	-0.029394483	Eh

Report data

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