saflufenacil_CONF187_water

Title:	saflufenacil_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362469
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_CONF187_water
Cl	-3.156026	3.166432	1.231435
S	-4.035002	-1.201261	-1.696086
F	1.830228	3.179835	1.477528
F	6.729851	0.205500	-0.956633
F	6.754412	-0.726461	0.969870
F	6.144624	-1.862363	-0.742646
O	-3.504289	-1.607797	-2.981982
O	-5.218727	-0.371003	-1.644540
O	-3.724536	0.228865	0.903360
O	1.984133	1.122701	-1.751968
O	2.334072	0.312157	2.687461
N	-4.252514	-2.490205	-0.757296
N	-2.733627	-0.313877	-1.055709
N	2.144230	0.672364	0.458402
N	3.880772	0.114585	-1.021032
C	-5.325270	-2.545912	0.264118
C	-4.775083	-2.888273	1.639835
C	-6.391517	-3.535994	-0.174474
C	-3.175837	-3.469686	-0.689323
C	0.852334	1.229314	0.646668
C	-1.551291	1.094547	0.491643
C	-2.773765	0.307801	0.156666
C	-0.292343	0.532121	0.312709
C	2.634332	0.671909	-0.835873
C	4.651846	-0.224625	0.061494
C	2.848069	0.266947	1.587562
C	0.729106	2.506216	1.164554
C	4.191345	-0.172692	1.320672
C	-1.637732	2.382442	1.022701
C	-0.500598	3.096950	1.357928
C	4.310031	0.002522	-2.419692
C	6.084496	-0.657217	-0.173214
H	-5.776267	-1.558472	0.323352
H	-4.418267	-3.916770	1.697827
H	-3.964168	-2.226329	1.938907
H	-5.575529	-2.781198	2.371726
H	-7.188197	-3.578022	0.568842
H	-5.983981	-4.542731	-0.281316
H	-6.835735	-3.242340	-1.125195
H	-3.604905	-4.443033	-0.462048
H	-2.439821	-3.219964	0.075668
H	-2.670288	-3.562889	-1.646638
H	-1.958202	-0.151491	-1.690346
H	-0.195091	-0.471689	-0.082065
H	4.802576	-0.438403	2.167966
H	-0.563659	4.101064	1.755098
H	5.044587	-0.781238	-2.542387
H	4.711815	0.943487	-2.786259
H	3.456772	-0.279592	-3.025623

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	1.721461
S2	N12	1.609352
S2	O7	1.449295
S2	O8	1.446786
S2	N13	1.700326
F3	C27	1.328226
F4	C32	1.332107
F5	C32	1.326734
F6	C32	1.334258
O9	C22	1.211507
O10	C24	1.210455
O11	C26	1.214913
N12	C19	1.457133
N12	C16	1.482294
N13	C22	1.363066
N13	H43	1.015095
N14	C26	1.390955
N14	C20	1.419378
N14	C24	1.383961
N15	C31	1.467335
N15	C25	1.371671
N15	C24	1.377863
C16	C17	1.520695
C16	C18	1.519707
C16	H33	1.087173
C17	H34	1.090177
C17	H36	1.089882
C17	H35	1.088668
C18	H39	1.089694
C18	H38	1.091339
C18	H37	1.090405
C19	H41	1.090547
C19	H40	1.087731
C19	H42	1.086609
C20	C27	1.383427
C20	C23	1.381265
C21	C23	1.390428
C21	C22	1.491852
C21	C29	1.395768
C23	H44	1.083023
C25	C32	1.514830
C25	C28	1.341748
C26	C28	1.438368
C27	C30	1.377872
C28	H45	1.078013
C29	C30	1.384187
C30	H46	1.081649
C31	H47	1.081160
C31	H49	1.083878
C31	H48	1.086838

Solvation input


CPCM Dielectric	-0.06714369Eh
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	-2511.22602106	Eh
Nuclear Repulsion	3847.52208934	Eh
Electronic Energy	-6358.74811040	Eh
One Electron Energy	-11108.99931313	Eh
Two Electron Energy	4750.25120273	Eh
Potential Energy	-5014.53101988	Eh
Kinetic Energy	2503.30499882	Eh
Virial Ratio	2.00316423
Dispersion correction	-0.028626306	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.50123	49.89233	3.39110
y	-33.43715	31.36715	-2.07000
z	-4.74294	4.48205	-0.26089
μ [Debye]			10.12023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22602106	Eh
Final Single Point Energy	-2511.25464736
CPCM Dielectric	-0.06714369	Eh
Nuclear Repulsion	3847.52208934	Eh
Dispersion correction	-0.028626306	Eh

Report data

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