fomesafen_CONF4_water

Title:	fomesafen_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
fomesafen_CONF4_water
Cl	-2.857918	-3.380763	1.040616
S	2.125597	2.487261	-0.323868
F	-5.572860	1.129089	0.964266
F	-4.577859	2.483032	-0.376972
F	-5.805015	0.902709	-1.158350
O	-0.566113	-2.365665	-0.373192
O	3.214324	0.305190	2.659478
O	2.082488	1.404765	-1.286480
O	0.965783	3.340619	-0.160167
O	5.586477	-1.545014	-0.621426
O	4.985872	0.303689	0.263795
N	2.446171	1.835220	1.201882
N	4.746841	-0.804990	-0.169481
C	2.439525	-0.536623	0.595493
C	0.728801	-1.970430	-0.267557
C	3.373571	-1.245013	-0.149649
C	1.114230	-0.921971	0.559101
C	2.788414	0.556977	1.556024
C	-1.573136	-1.449837	-0.328174
C	1.667527	-2.685884	-0.998553
C	2.997997	-2.326078	-0.931676
C	-3.733176	0.289075	-0.234888
C	-2.752321	-1.827959	0.305941
C	-1.485976	-0.202207	-0.927307
C	-3.833963	-0.967808	0.346888
C	-2.560908	0.667304	-0.874910
C	3.553579	3.484176	-0.620970
C	-4.917740	1.203675	-0.199739
H	0.386280	-0.391266	1.159986
H	1.356954	-3.506622	-1.630487
H	3.725308	-2.867875	-1.518702
H	2.574092	2.534302	1.933436
H	-0.579848	0.104132	-1.433537
H	-4.740305	-1.286911	0.843969
H	-2.463493	1.635760	-1.344775
H	3.663196	4.219930	0.173231
H	4.432676	2.846636	-0.674219
H	3.402406	3.991254	-1.573884

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	C23	1.721075
S2	N12	1.689923
S2	C27	1.766704
S2	O8	1.449234
S2	O9	1.449202
F3	C28	1.337779
F4	C28	1.335547
F5	C28	1.340437
O6	C15	1.358003
O6	C19	1.361934
O7	C18	1.209300
O10	N13	1.207012
O11	N13	1.214098
N12	C18	1.369836
N12	H32	1.019927
N13	C16	1.442180
C14	C18	1.496765
C14	C16	1.389063
C14	C17	1.380661
C15	C17	1.389671
C15	C20	1.388321
C16	C21	1.386118
C17	H29	1.082877
C19	C24	1.386772
C19	C23	1.391242
C20	H30	1.081391
C20	C21	1.379885
C21	H31	1.080336
C22	C28	1.496970
C22	C26	1.388127
C22	C25	1.388660
C23	C25	1.382565
C24	H33	1.082211
C24	C26	1.383573
C25	H34	1.081837
C26	H35	1.080819
C27	H37	1.087246
C27	H38	1.089966
C27	H36	1.088166

Solvation input


CPCM Dielectric	-0.04956173Eh
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	-2296.50826943	Eh
Nuclear Repulsion	3105.61154019	Eh
Electronic Energy	-5402.11980962	Eh
One Electron Energy	-9336.77083524	Eh
Two Electron Energy	3934.65102562	Eh
Potential Energy	-4586.15249492	Eh
Kinetic Energy	2289.64422550	Eh
Virial Ratio	2.00299786
Dispersion correction	-0.023034091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.74411	-29.36491	0.37920
y	7.19668	-6.29108	0.90560
z	-4.75232	3.76024	-0.99207
μ [Debye]			3.54770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50826943	Eh
Final Single Point Energy	-2296.53130352
CPCM Dielectric	-0.04956173	Eh
Nuclear Repulsion	3105.61154019	Eh
Dispersion correction	-0.023034091	Eh

Report data

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