fluopicolide_CONF43_gas

Title:	fluopicolide_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396909
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H8Cl3F3N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
fluopicolide_CONF43_gas
Cl	1.648527	-2.347851	0.181944
Cl	-2.104723	0.431027	-3.287625
Cl	-3.809831	-0.900910	1.624975
F	5.810598	0.821299	0.848190
F	5.048006	2.785858	1.300601
F	5.092924	1.266763	2.824057
O	-3.306257	1.961513	-0.369094
N	-1.304228	1.004376	0.070401
N	1.209849	1.526896	0.729320
C	-0.436135	-0.136265	0.085778
C	0.963794	0.257989	0.463084
C	1.982091	-0.695934	0.527451
C	3.497655	1.033763	1.128461
C	-3.064038	-0.330593	-0.894194
C	3.260607	-0.308159	0.863240
C	-2.578260	0.999373	-0.370697
C	2.433680	1.915986	1.051746
C	4.869510	1.484614	1.525147
C	-2.950927	-0.649908	-2.240917
C	-3.702486	-1.241537	-0.063797
C	-3.468933	-1.826618	-2.755776
C	-4.229326	-2.425960	-0.551978
C	-4.113877	-2.707158	-1.903032
H	-0.398321	-0.623983	-0.894169
H	-0.781520	-0.900981	0.792050
H	-0.919845	1.879361	0.400351
H	4.054000	-1.042180	0.908356
H	2.559128	2.972855	1.251309
H	-3.368241	-2.048111	-3.808753
H	-4.723398	-3.115846	0.117239
H	-4.525091	-3.627301	-2.294969

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	C12	1.720311
Cl2	C19	1.726291
Cl3	C20	1.726123
F4	C18	1.335629
F5	C18	1.332486
F6	C18	1.335867
O7	C16	1.206522
N8	C16	1.348240
N8	H26	1.011047
N8	C10	1.433487
N9	C17	1.324051
N9	C11	1.319678
C10	H25	1.096769
C10	C11	1.502530
C10	H24	1.095260
C11	C12	1.396797
C12	C15	1.377580
C13	C17	1.384285
C13	C18	1.497535
C13	C15	1.388268
C14	C16	1.509582
C14	C19	1.388675
C14	C20	1.388162
C15	H27	1.081802
C17	H28	1.082836
C19	C21	1.384939
C20	C22	1.385186
C21	C23	1.385091
C21	H29	1.080721
C22	C23	1.384828
C22	H30	1.080695
C23	H31	1.081376

Total SCF energy

	Value	Units
Total Energy	-2403.33838172	Eh
Nuclear Repulsion	2328.46410808	Eh
Electronic Energy	-4731.80248979	Eh
One Electron Energy	-7939.62016102	Eh
Two Electron Energy	3207.81767122	Eh
Potential Energy	-4800.92499142	Eh
Kinetic Energy	2397.58660970	Eh
Virial Ratio	2.00239898
Dispersion correction	-0.016918325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.70338	17.50625	0.80287
y	-6.78988	5.03695	-1.75293
z	-5.94304	5.76441	-0.17863
μ [Debye]			4.92169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33838172	Eh
Final Single Point Energy	-2403.35530004
Nuclear Repulsion	2328.46410808	Eh
Dispersion correction	-0.016918325	Eh

Report data

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