flutianil_CONF16_gas

Title:	flutianil_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401610
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14F4N2OS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
flutianil_CONF16_gas
S	-0.141197	1.710554	-2.154834
S	1.022200	2.036215	0.660247
F	3.796425	2.612953	0.890186
F	2.200166	-2.920793	-1.325837
F	4.102184	-3.463541	-0.480231
F	2.346919	-3.399892	0.762571
O	-3.663121	1.714824	0.305030
N	-2.018795	0.224703	-1.210922
N	-1.426817	0.162201	2.635226
C	-2.456670	0.508047	-2.571113
C	-1.194040	0.825562	-3.344976
C	-0.938046	0.923740	-0.808023
C	-2.930943	-0.398333	-0.322099
C	-3.793009	0.388208	0.449232
C	-0.419585	1.059989	0.452626
C	-2.971218	-1.778008	-0.237204
C	-4.686126	-0.238279	1.309544
C	-3.864220	-2.400628	0.619667
C	-4.713514	-1.622559	1.388232
C	2.322419	0.849978	0.484834
C	2.140587	-0.491972	0.200098
C	3.235168	-1.339612	0.063584
C	3.623321	1.315945	0.626168
C	-1.003552	0.544846	1.630349
C	4.523433	-0.850512	0.212175
C	4.718364	0.493378	0.496924
C	2.977812	-2.783685	-0.242917
C	-4.232231	2.553729	1.285368
H	-3.150553	1.354371	-2.578258
H	-2.972309	-0.362654	-2.975711
H	-0.685003	-0.078194	-3.679593
H	-1.385380	1.463921	-4.204803
H	-2.278984	-2.358808	-0.833492
H	-5.351544	0.339113	1.936006
H	-3.884150	-3.478370	0.697081
H	-5.407869	-2.094536	2.070416
H	1.132682	-0.871045	0.090537
H	5.382578	-1.496890	0.108406
H	5.713076	0.900815	0.615710
H	-5.325647	2.542297	1.252786
H	-3.890364	3.561547	1.063217
H	-3.897504	2.278694	2.288700

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.818826
S1	C12	1.751555
S2	C20	1.768756
S2	C15	1.753530
F3	C23	1.334878
F4	C27	1.340242
F5	C27	1.335191
F6	C27	1.337439
O7	C14	1.340737
O7	C28	1.410216
N8	C10	1.456756
N8	C13	1.417813
N8	C12	1.348703
N9	C24	1.155573
C10	C11	1.514567
C10	H29	1.094435
C10	H30	1.089818
C11	H31	1.089891
C11	H32	1.087849
C12	C15	1.369891
C13	C16	1.382871
C13	C14	1.398841
C14	C17	1.389345
C15	C24	1.411886
C16	H33	1.082625
C16	C18	1.385401
C17	C19	1.386785
C17	H34	1.081026
C18	H35	1.080703
C18	C19	1.384696
C19	H36	1.081788
C20	C23	1.389045
C20	C21	1.383823
C21	H37	1.082392
C21	C22	1.391128
C22	C27	1.498507
C22	C25	1.385974
C23	C26	1.375660
C25	C26	1.387487
C25	H38	1.080140
C26	H39	1.081465
C28	H41	1.087162
C28	H42	1.092868
C28	H40	1.093961

Total SCF energy

	Value	Units
Total Energy	-2113.06708241	Eh
Nuclear Repulsion	3056.41721378	Eh
Electronic Energy	-5169.48429619	Eh
One Electron Energy	-8986.30314018	Eh
Two Electron Energy	3816.81884399	Eh
Potential Energy	-4219.76761143	Eh
Kinetic Energy	2106.70052902	Eh
Virial Ratio	2.00302205
Dispersion correction	-0.024235257	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.36634	34.97042	-1.39592
y	8.39785	-8.02504	0.37281
z	-3.47773	1.59213	-1.88560
μ [Debye]			6.03808

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2113.06708241	Eh
Final Single Point Energy	-2113.09131767
Nuclear Repulsion	3056.41721378	Eh
Dispersion correction	-0.024235257	Eh

Report data

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