saflufenacil_CONF207_water

Title:	saflufenacil_CONF207_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362466
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_CONF207_water
Cl	-3.186975	3.432597	0.421175
S	-4.105271	-1.881251	0.756605
F	1.805784	3.478669	0.431664
F	6.686778	-0.371182	1.354941
F	6.113345	-1.980658	0.063335
F	6.688285	-0.069582	-0.764423
O	-5.356691	-1.210405	1.032145
O	-3.618908	-2.889080	1.677828
O	-3.707813	0.680742	-0.713690
O	1.946183	0.475516	-1.886843
O	2.236179	1.155399	2.576361
N	-4.135022	-2.450581	-0.747642
N	-2.858442	-0.734993	0.830178
N	2.087158	0.777372	0.347262
N	3.842155	-0.223927	-0.845427
C	-5.186585	-2.063922	-1.719523
C	-6.160738	-3.215277	-1.908798
C	-4.588287	-1.621854	-3.046378
C	-2.966530	-3.174072	-1.232369
C	0.800812	1.376202	0.329763
C	-1.604022	1.225247	0.242914
C	-2.825744	0.390545	0.065104
C	-0.351920	0.619924	0.258736
C	2.590717	0.352363	-0.869205
C	4.595665	-0.191635	0.302394
C	2.768708	0.755675	1.560484
C	0.694067	2.753961	0.386139
C	4.114634	0.254584	1.472513
C	-1.674273	2.616016	0.332744
C	-0.528820	3.388540	0.409262
C	4.312289	-0.785677	-2.117020
C	6.034943	-0.660543	0.235772
H	-5.725950	-1.217941	-1.300696
H	-5.660140	-4.101423	-2.303248
H	-6.645356	-3.483519	-0.970107
H	-6.938816	-2.931692	-2.618295
H	-4.129399	-2.448947	-3.588937
H	-3.846550	-0.833703	-2.927420
H	-5.389150	-1.229739	-3.673529
H	-2.456827	-3.687348	-0.421255
H	-2.255300	-2.514513	-1.731153
H	-3.292659	-3.938101	-1.935311
H	-2.137429	-0.909974	1.522333
H	-0.263968	-0.457543	0.194998
H	4.710432	0.275236	2.371021
H	-0.580540	4.466269	0.484310
H	4.922432	-1.664511	-1.945943
H	4.864134	-0.050762	-2.698157
H	3.453388	-1.111559	-2.691799

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	1.721305
S2	N13	1.695259
S2	O7	1.446378
S2	O8	1.449455
S2	N12	1.608658
F3	C27	1.327851
F4	C32	1.327086
F5	C32	1.333636
F6	C32	1.332847
O9	C22	1.211932
O10	C24	1.210858
O11	C26	1.214649
N12	C16	1.483187
N12	C19	1.457317
N13	C22	1.361339
N13	H43	1.014671
N14	C24	1.383473
N14	C20	1.419010
N14	C26	1.391722
N15	C31	1.467494
N15	C25	1.373431
N15	C24	1.377960
C16	C17	1.520006
C16	C18	1.521160
C16	H33	1.087205
C17	H36	1.090510
C17	H34	1.091533
C17	H35	1.089931
C18	H38	1.088810
C18	H39	1.090162
C18	H37	1.090427
C19	H40	1.086810
C19	H41	1.090712
C19	H42	1.088222
C20	C27	1.383037
C20	C23	1.380504
C21	C23	1.390836
C21	C22	1.490285
C21	C29	1.395437
C23	H44	1.082928
C25	C32	1.515201
C25	C28	1.341522
C26	C28	1.438870
C27	C30	1.377925
C28	H45	1.078294
C29	C30	1.383731
C30	H46	1.081576
C31	H48	1.087361
C31	H49	1.083642
C31	H47	1.083463

Solvation input


CPCM Dielectric	-0.06726756Eh
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	-2511.22579688	Eh
Nuclear Repulsion	3853.11897302	Eh
Electronic Energy	-6364.34476990	Eh
One Electron Energy	-11120.14374471	Eh
Two Electron Energy	4755.79897482	Eh
Potential Energy	-5014.53064111	Eh
Kinetic Energy	2503.30484423	Eh
Virial Ratio	2.00316420
Dispersion correction	-0.028717206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.40896	47.98844	3.57947
y	-30.12682	28.49961	-1.62721
z	-24.48555	22.19757	-2.28798
μ [Debye]			11.56317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2511.22579688	Eh
Final Single Point Energy	-2511.25451409
CPCM Dielectric	-0.06726756	Eh
Nuclear Repulsion	3853.11897302	Eh
Dispersion correction	-0.028717206	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License