saflufenacil_CONF107_water

Title:	saflufenacil_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362485
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_CONF107_water
Cl	-3.158958	1.435271	1.711564
S	-4.313964	-1.089964	-1.772051
F	1.732308	2.425613	2.141174
F	6.898631	-0.663734	-1.398035
F	7.105869	1.379634	-0.729939
F	7.321570	-0.236784	0.658448
O	-3.738307	-2.201985	-2.496025
O	-4.973614	-0.022590	-2.497056
O	-2.147634	-2.023719	0.065861
O	2.254846	1.659504	-1.445431
O	2.803632	-0.638674	2.410011
N	-5.268185	-1.656632	-0.609983
N	-3.056031	-0.246509	-1.001214
N	2.527748	0.457190	0.448484
N	4.318984	0.810559	-1.025563
C	-5.304561	-3.091287	-0.246251
C	-6.580995	-3.722664	-0.777505
C	-5.162908	-3.283884	1.255307
C	-5.959725	-0.701150	0.244999
C	1.153183	0.655379	0.740309
C	-1.167092	0.095947	0.449290
C	-2.167012	-0.832174	-0.158722
C	0.175580	-0.144651	0.186075
C	2.992061	1.025276	-0.724153
C	5.151132	0.235688	-0.097790
C	3.306872	-0.193438	1.398063
C	0.780066	1.677478	1.595765
C	4.705480	-0.260161	1.066819
C	-1.508493	1.134845	1.309408
C	-0.539750	1.931119	1.897288
C	4.754202	1.321222	-2.330755
C	6.634400	0.178143	-0.397436
H	-4.454477	-3.573661	-0.722797
H	-6.637661	-3.645151	-1.863272
H	-6.611420	-4.780546	-0.515005
H	-7.468384	-3.250443	-0.352667
H	-6.034253	-2.922908	1.802395
H	-4.277300	-2.788511	1.651266
H	-5.067319	-4.349468	1.462825
H	-6.965026	-1.066718	0.447168
H	-6.064180	0.263194	-0.245087
H	-5.439351	-0.555752	1.190967
H	-2.980530	0.741410	-1.222210
H	0.461042	-0.953526	-0.474180
H	5.365745	-0.709711	1.791084
H	-0.800629	2.729634	2.578557
H	5.593518	0.754422	-2.711024
H	5.011798	2.376230	-2.276085
H	3.946464	1.191001	-3.041938

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	1.725114
S2	N12	1.606877
S2	N13	1.699412
S2	O8	1.449158
S2	O7	1.446413
F3	C27	1.328135
F4	C32	1.334081
F5	C32	1.332825
F6	C32	1.326370
O9	C22	1.212680
O10	C24	1.210774
O11	C26	1.214712
N12	C19	1.456766
N12	C16	1.480493
N13	C22	1.357627
N13	H43	1.015147
N14	C26	1.389982
N14	C20	1.419109
N14	C24	1.383252
N15	C31	1.467555
N15	C24	1.377562
N15	C25	1.372483
C16	C18	1.520472
C16	C17	1.519918
C16	H33	1.087393
C17	H34	1.090004
C17	H35	1.090388
C17	H36	1.091302
C18	H39	1.089803
C18	H37	1.090344
C18	H38	1.089256
C19	H42	1.089397
C19	H40	1.088642
C19	H41	1.086763
C20	C23	1.379468
C20	C27	1.384091
C21	C23	1.389222
C21	C22	1.493629
C21	C29	1.391282
C23	H44	1.082453
C25	C32	1.514326
C25	C28	1.341934
C26	C28	1.438846
C27	C30	1.377376
C28	H45	1.078242
C29	C30	1.384961
C30	H46	1.081578
C31	H47	1.081812
C31	H48	1.087376
C31	H49	1.084057

Solvation input


CPCM Dielectric	-0.06267154Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
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	-2511.22546852	Eh
Nuclear Repulsion	3833.03543699	Eh
Electronic Energy	-6344.26090551	Eh
One Electron Energy	-11080.47060084	Eh
Two Electron Energy	4736.20969534	Eh
Potential Energy	-5014.55077996	Eh
Kinetic Energy	2503.32531144	Eh
Virial Ratio	2.00315587
Dispersion correction	-0.029644521	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.91444	58.80101	0.88656
y	-22.64121	23.96191	1.32071
z	-4.95693	5.65792	0.70099
μ [Debye]			4.41838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22546852	Eh
Final Single Point Energy	-2511.25511304
CPCM Dielectric	-0.06267154	Eh
Nuclear Repulsion	3833.03543699	Eh
Dispersion correction	-0.029644521	Eh

Report data

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