fomesafen_CONF2_water

Title:	fomesafen_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/363493
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_CONF2_water
Cl	-2.763862	-3.363226	1.096076
S	2.135014	2.533726	-0.372544
F	-6.064591	0.570087	-0.185915
F	-4.872583	1.801524	1.106895
F	-4.881795	2.164599	-1.013368
O	-0.567863	-2.383249	-0.504781
O	3.076801	0.326758	2.637882
O	2.099132	1.455477	-1.340310
O	0.998523	3.425301	-0.253882
O	4.946373	0.311644	0.322851
O	5.585120	-1.560999	-0.482075
N	2.363439	1.863578	1.161064
N	4.726461	-0.808665	-0.089659
C	2.385204	-0.515060	0.550349
C	0.717562	-1.980149	-0.346536
C	3.354699	-1.247686	-0.122879
C	1.062387	-0.898861	0.456431
C	2.693601	0.583518	1.520022
C	-1.582341	-1.476302	-0.419792
C	1.692034	-2.721638	-1.002182
C	3.016728	-2.356693	-0.883712
C	-3.735192	0.257427	-0.245605
C	-2.713157	-1.836263	0.304862
C	-1.536661	-0.249815	-1.064342
C	-3.793220	-0.977100	0.387219
C	-2.607591	0.620650	-0.969694
C	3.602485	3.491997	-0.597134
C	-4.887757	1.198969	-0.091231
H	0.307616	-0.347320	1.002497
H	1.412743	-3.567740	-1.614955
H	3.771724	-2.917796	-1.414999
H	2.461956	2.555658	1.903094
H	-0.663469	0.036146	-1.637022
H	-4.664280	-1.276931	0.955054
H	-2.544441	1.574946	-1.473198
H	3.517289	3.998668	-1.558284
H	3.682763	4.228835	0.199946
H	4.468565	2.835156	-0.597953

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	1.720525
S2	N12	1.689151
S2	C27	1.766973
S2	O8	1.449303
S2	O9	1.449344
F3	C28	1.337683
F4	C28	1.341197
F5	C28	1.335220
O6	C15	1.356410
O6	C19	1.363430
O7	C18	1.209289
O10	N13	1.213927
O11	N13	1.207184
N12	C18	1.369822
N12	H32	1.019455
N13	C16	1.440685
C14	C18	1.497414
C14	C16	1.389207
C14	C17	1.380568
C15	C17	1.390268
C15	C20	1.388983
C16	C21	1.386718
C17	H29	1.082619
C19	C24	1.386291
C19	C23	1.390482
C20	H30	1.081380
C20	C21	1.379143
C21	H31	1.080334
C22	C28	1.496242
C22	C26	1.388424
C22	C25	1.388485
C23	C25	1.382563
C24	H33	1.082682
C24	C26	1.383314
C25	H34	1.082165
C26	H35	1.080826
C27	H38	1.086985
C27	H36	1.089855
C27	H37	1.088444

Solvation input


CPCM Dielectric	-0.04970369Eh
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	-2296.50880597	Eh
Nuclear Repulsion	3105.52285162	Eh
Electronic Energy	-5402.03165760	Eh
One Electron Energy	-9336.59733593	Eh
Two Electron Energy	3934.56567833	Eh
Potential Energy	-4586.15768219	Eh
Kinetic Energy	2289.64887622	Eh
Virial Ratio	2.00299606
Dispersion correction	-0.022872008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.46938	-29.19219	0.27718
y	6.97131	-6.16510	0.80620
z	-5.47880	4.41902	-1.05978
μ [Debye]			3.45715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2296.50880597	Eh
Final Single Point Energy	-2296.53167798
CPCM Dielectric	-0.04970369	Eh
Nuclear Repulsion	3105.52285162	Eh
Dispersion correction	-0.022872008	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License