fluopyram_CONF8_gas

Title:	fluopyram_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422544
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H11ClF6N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

37
fluopyram_CONF8_gas
Cl	-1.631285	-3.046242	-1.620432
F	0.481776	1.282421	-0.236567
F	1.511062	1.501748	-2.107655
F	1.377305	-0.432082	-1.184865
F	-3.401639	2.569612	-0.576485
F	-4.743015	1.134298	-1.458713
F	-4.871168	1.588031	0.643898
O	3.245220	-2.098643	0.909008
N	1.520764	-0.954809	1.823019
N	-1.398365	-0.551788	1.422495
C	-0.148700	-2.593561	1.034715
C	0.739190	-2.116328	2.176053
C	-1.174126	-1.581116	0.615225
C	3.317997	0.264974	0.777711
C	2.683658	-1.051869	1.147204
C	2.828659	1.142569	-0.190737
C	-1.892664	-1.702875	-0.575521
C	-3.038871	0.314348	-0.064387
C	-2.829900	-0.749456	-0.925083
C	4.513306	0.568600	1.419869
C	3.521417	2.314652	-0.476038
C	-2.294048	0.363604	1.104535
C	1.552555	0.867660	-0.934245
C	5.193234	1.741162	1.141944
C	4.694168	2.618193	0.192487
C	-4.019841	1.403171	-0.369862
H	0.474359	-2.873610	0.183239
H	-0.662396	-3.513389	1.334929
H	0.141783	-1.868597	3.051501
H	1.417614	-2.920804	2.456345
H	1.091327	-0.054372	1.950070
H	-3.378701	-0.847825	-1.851343
H	4.911393	-0.127818	2.145826
H	3.155250	2.995587	-1.231434
H	-2.421945	1.172884	1.814927
H	6.116283	1.964440	1.659830
H	5.221161	3.533781	-0.038604

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	C17	1.721857
F2	C23	1.343633
F3	C23	1.334421
F4	C23	1.335235
F5	C26	1.336208
F6	C26	1.334492
F7	C26	1.336653
O8	C15	1.211538
N9	C12	1.443820
N9	H31	1.005656
N9	C15	1.348506
N10	C22	1.319579
N10	C13	1.327209
C11	C12	1.522745
C11	H27	1.091623
C11	C13	1.500838
C11	H28	1.095489
C12	H30	1.089038
C12	H29	1.088428
C13	C17	1.396065
C14	C20	1.390439
C14	C15	1.507643
C14	C16	1.395534
C16	C23	1.502272
C16	C21	1.391075
C17	C19	1.381887
C18	C22	1.386927
C18	C26	1.497048
C18	C19	1.384249
C19	H32	1.081118
C20	H33	1.081889
C20	C24	1.383635
C21	H34	1.080913
C21	C25	1.383621
C22	H35	1.084412
C24	H36	1.081702
C24	C25	1.385539
C25	H37	1.081400

Total SCF energy

	Value	Units
Total Energy	-1860.55282539	Eh
Nuclear Repulsion	2676.29769602	Eh
Electronic Energy	-4536.85052141	Eh
One Electron Energy	-7885.82842244	Eh
Two Electron Energy	3348.97790102	Eh
Potential Energy	-3715.39317989	Eh
Kinetic Energy	1854.84035450	Eh
Virial Ratio	2.00307976
Dispersion correction	-0.020835399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.31192	-26.11457	0.19735
y	-5.43011	6.12144	0.69132
z	17.58661	-16.88377	0.70285
μ [Debye]			2.55558

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1860.55282539	Eh
Final Single Point Energy	-1860.57366079
Nuclear Repulsion	2676.29769602	Eh
Dispersion correction	-0.020835399	Eh

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