fluopicolide_CONF38_gas

Title:	fluopicolide_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396911
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_CONF38_gas
Cl	0.734407	1.948542	-1.339575
Cl	-4.615283	-0.683310	1.383978
Cl	-1.103401	-0.841662	-2.682227
F	5.476164	0.022409	-0.034656
F	5.688926	1.554982	1.459395
F	5.373619	-0.486672	2.056649
O	-2.688032	1.492138	-0.625300
N	-1.332612	0.222566	0.682612
N	1.480390	0.672522	2.314721
C	-0.635586	1.295661	1.349672
C	0.853793	1.115518	1.235130
C	1.551267	1.359925	0.050289
C	3.547837	0.663042	1.140229
C	-2.933808	-0.867884	-0.710558
C	2.913578	1.133737	0.000565
C	-2.317000	0.418028	-0.223774
C	2.783627	0.453142	2.278093
C	5.028485	0.433983	1.154598
C	-4.025709	-1.426374	-0.058195
C	-2.471684	-1.494098	-1.861118
C	-4.645718	-2.571145	-0.531046
C	-3.075974	-2.638590	-2.354903
C	-4.165378	-3.168787	-1.684227
H	-0.889694	1.315913	2.410897
H	-0.963332	2.234065	0.904272
H	-1.149768	-0.716738	0.994339
H	3.458299	1.320447	-0.915261
H	3.229799	0.090355	3.195911
H	-5.493657	-2.984611	-0.003942
H	-2.697984	-3.106027	-3.252876
H	-4.645200	-4.060610	-2.063550

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	1.716232
Cl2	C19	1.726153
Cl3	C20	1.723975
F4	C18	1.335715
F5	C18	1.336309
F6	C18	1.334323
O7	C16	1.205239
N8	C16	1.352317
N8	H26	1.006428
N8	C10	1.443034
N9	C11	1.324532
N9	C17	1.322080
C10	H25	1.089220
C10	C11	1.504600
C10	H24	1.091412
C11	C12	1.396443
C12	C15	1.381856
C13	C18	1.498330
C13	C17	1.386654
C13	C15	1.386605
C14	C19	1.389150
C14	C16	1.506977
C14	C20	1.389061
C15	H27	1.081813
C17	H28	1.083085
C19	C21	1.385099
C20	C22	1.385226
C21	C23	1.384821
C21	H29	1.080645
C22	H30	1.080615
C22	C23	1.384816
C23	H31	1.081417

Total SCF energy

	Value	Units
Total Energy	-2403.33800989	Eh
Nuclear Repulsion	2347.00633642	Eh
Electronic Energy	-4750.34434631	Eh
One Electron Energy	-7977.37122880	Eh
Two Electron Energy	3227.02688249	Eh
Potential Energy	-4800.93218222	Eh
Kinetic Energy	2397.59417233	Eh
Virial Ratio	2.00239567
Dispersion correction	-0.016859953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.25115	17.17798	-0.07317
y	-7.09904	5.75476	-1.34429
z	1.50720	-1.39537	0.11183
μ [Debye]			3.43375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2403.33800989	Eh
Final Single Point Energy	-2403.35486984
Nuclear Repulsion	2347.00633642	Eh
Dispersion correction	-0.016859953	Eh

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