saflufenacil_CONF91_water

Title:	saflufenacil_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362450
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_CONF91_water
Cl	-3.379824	2.337689	0.347676
S	-3.619731	-2.717545	-0.450810
F	1.466130	3.175114	1.283399
F	6.699317	-1.047153	1.390064
F	6.736104	-0.802823	-0.737343
F	7.166147	0.871197	0.558394
O	-3.346988	-3.731735	0.547507
O	-3.475921	-3.035272	-1.854217
O	-3.055672	-0.057555	-1.672168
O	2.569724	1.758357	-1.604580
O	2.013029	-0.261158	2.401727
N	-5.070059	-2.065640	-0.196618
N	-2.475254	-1.527949	-0.052123
N	2.307088	0.745404	0.394704
N	4.425257	0.902742	-0.605994
C	-5.944141	-1.625777	-1.308645
C	-6.411213	-0.190811	-1.123778
C	-7.117905	-2.581675	-1.438041
C	-5.379685	-1.616079	1.154777
C	0.933415	1.099043	0.362120
C	-1.362914	0.592554	-0.138752
C	-2.378434	-0.340862	-0.708755
C	-0.025179	0.222684	-0.106795
C	3.075785	1.173383	-0.672174
C	4.928105	0.152524	0.427875
C	2.769485	0.044290	1.501577
C	0.539469	2.343411	0.820140
C	4.172378	-0.271364	1.452524
C	-1.725648	1.855228	0.322510
C	-0.780590	2.739765	0.811849
C	5.220880	1.385362	-1.740961
C	6.398167	-0.209190	0.407018
H	-5.359961	-1.669535	-2.224402
H	-5.582637	0.498097	-0.969515
H	-6.938269	0.121889	-2.024977
H	-7.104536	-0.086779	-0.288958
H	-7.760359	-2.275296	-2.263612
H	-7.724983	-2.593195	-0.531764
H	-6.779843	-3.597869	-1.637206
H	-5.080927	-0.579684	1.319259
H	-4.893244	-2.242000	1.898534
H	-6.451438	-1.705620	1.318701
H	-1.926639	-1.693856	0.786525
H	0.278764	-0.753063	-0.463914
H	4.577841	-0.852925	2.264995
H	-1.057567	3.717001	1.183534
H	5.219030	0.663568	-2.554024
H	6.236888	1.604553	-1.443134
H	4.796168	2.316718	-2.094868

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	1.723282
S2	O7	1.449002
S2	N12	1.610293
S2	O8	1.446092
S2	N13	1.698210
F3	C27	1.328548
F4	C32	1.326368
F5	C32	1.332728
F6	C32	1.334145
O9	C22	1.211230
O10	C24	1.211476
O11	C26	1.214823
N12	C16	1.481250
N12	C19	1.457478
N13	C22	1.360042
N13	H43	1.015792
N14	C26	1.389439
N14	C20	1.418837
N14	C24	1.382856
N15	C24	1.377934
N15	C31	1.467681
N15	C25	1.372796
C16	C17	1.520348
C16	H33	1.087103
C16	C18	1.519278
C17	H36	1.090158
C17	H34	1.088545
C17	H35	1.089830
C18	H39	1.089313
C18	H37	1.090038
C18	H38	1.090878
C19	H40	1.091066
C19	H41	1.087003
C19	H42	1.087908
C20	C27	1.383267
C20	C23	1.380865
C21	C23	1.388294
C21	C29	1.392366
C21	C22	1.492464
C23	H44	1.082588
C25	C28	1.341905
C25	C32	1.514052
C26	C28	1.438802
C27	C30	1.378304
C28	H45	1.078296
C29	C30	1.383833
C30	H46	1.081599
C31	H49	1.083076
C31	H48	1.081211
C31	H47	1.087226

Solvation input


CPCM Dielectric	-0.06473955Eh
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	-2511.22648397	Eh
Nuclear Repulsion	3840.89665828	Eh
Electronic Energy	-6352.12314225	Eh
One Electron Energy	-11096.03731824	Eh
Two Electron Energy	4743.91417598	Eh
Potential Energy	-5014.55112639	Eh
Kinetic Energy	2503.32464241	Eh
Virial Ratio	2.00315654
Dispersion correction	-0.029627165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-58.71660	59.96182	1.24522
y	-13.15849	14.63950	1.48101
z	-9.96803	11.15897	1.19094
μ [Debye]			5.77514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22648397	Eh
Final Single Point Energy	-2511.25611114
CPCM Dielectric	-0.06473955	Eh
Nuclear Repulsion	3840.89665828	Eh
Dispersion correction	-0.029627165	Eh

Report data

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