saflufenacil_CONF3_octanol

Title:	saflufenacil_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362499
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_CONF3_octanol
Cl	-3.850433	2.486944	0.758135
S	-3.094097	-1.630662	-1.303625
F	0.846884	1.863057	2.385228
F	6.044785	-1.003759	-1.366791
F	6.483688	0.170603	0.392518
F	5.894947	-1.879439	0.582040
O	-1.708191	-2.001877	-1.488957
O	-4.131626	-2.443316	-1.905864
O	-3.172289	2.075256	-2.362081
O	2.133165	2.215548	-1.203375
O	1.184202	-1.230466	1.567137
N	-3.345321	-1.335276	0.278064
N	-3.373269	-0.128330	-2.013378
N	1.673433	0.493591	0.179790
N	3.828270	0.775671	-0.715215
C	-2.469014	-2.039721	1.248194
C	-2.818818	-3.515217	1.382917
C	-2.502717	-1.330512	2.591575
C	-4.740734	-1.115739	0.647456
C	0.339579	0.967325	0.289467
C	-1.883404	1.215144	-0.588824
C	-2.849817	1.102657	-1.722352
C	-0.585661	0.743672	-0.713455
C	2.528085	1.232198	-0.621939
C	4.223366	-0.339955	-0.018662
C	2.010099	-0.650281	0.894720
C	-0.045311	1.662650	1.420492
C	3.388050	-1.046955	0.757138
C	-2.235716	1.918808	0.558494
C	-1.328020	2.144150	1.576621
C	4.701877	1.488471	-1.652674
C	5.675291	-0.767257	-0.107980
H	-1.453361	-1.947185	0.868308
H	-2.148279	-3.990113	2.100215
H	-3.839179	-3.660658	1.741522
H	-2.711111	-4.050319	0.437962
H	-1.715914	-1.745484	3.222000
H	-3.446826	-1.468898	3.119789
H	-2.313479	-0.262576	2.489446
H	-5.245500	-0.500759	-0.094602
H	-4.771877	-0.564700	1.583173
H	-5.300595	-2.044551	0.766164
H	-4.025669	-0.158209	-2.793105
H	-0.276140	0.216074	-1.605223
H	3.707719	-1.916813	1.308243
H	-1.606636	2.677264	2.475727
H	5.667188	1.702735	-1.207898
H	4.244915	2.439197	-1.896291
H	4.825339	0.922496	-2.573069

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	1.723353
S2	O7	1.446680
S2	N12	1.628529
S2	O8	1.448987
S2	N13	1.684841
F3	C27	1.329244
F4	C32	1.333066
F5	C32	1.335509
F6	C32	1.327149
O9	C22	1.207969
O10	C24	1.208721
O11	C26	1.212792
N12	C16	1.485028
N12	C19	1.460077
N13	H43	1.017100
N13	C22	1.368951
N14	C26	1.390292
N14	C20	1.419725
N14	C24	1.385186
N15	C24	1.381158
N15	C31	1.466323
N15	C25	1.373284
C16	C18	1.519469
C16	C17	1.522367
C16	H33	1.088314
C17	H34	1.090718
C17	H35	1.091278
C17	H36	1.091272
C18	H39	1.089371
C18	H37	1.090274
C18	H38	1.090643
C19	H40	1.087952
C19	H41	1.086361
C19	H42	1.090976
C20	C23	1.382730
C20	C27	1.382329
C21	C22	1.493818
C21	C29	1.391260
C21	C23	1.386346
C23	H44	1.081394
C25	C32	1.516130
C25	C28	1.341442
C26	C28	1.440496
C27	C30	1.378971
C28	H45	1.078220
C29	C30	1.382488
C30	H46	1.081771
C31	H47	1.084232
C31	H49	1.087519
C31	H48	1.082610

Solvation input


CPCM Dielectric	-0.04610311Eh
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	-2511.22599371	Eh
Nuclear Repulsion	4067.17318576	Eh
Electronic Energy	-6578.39917947	Eh
One Electron Energy	-11548.74979266	Eh
Two Electron Energy	4970.35061320	Eh
Potential Energy	-5014.55826833	Eh
Kinetic Energy	2503.33227461	Eh
Virial Ratio	2.00315328
Dispersion correction	-0.035083731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.24201	33.44905	1.20705
y	-16.00040	15.80494	-0.19545
z	6.71039	-5.33771	1.37268
μ [Debye]			4.67264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22599371	Eh
Final Single Point Energy	-2511.26107744
CPCM Dielectric	-0.04610311	Eh
Nuclear Repulsion	4067.17318576	Eh
Dispersion correction	-0.035083731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License