flupoxam_CONF199_gas

Title:	flupoxam_CONF199_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371972
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF199_gas
Cl	1.225949	-4.540691	-0.547026
F	4.073535	0.716230	2.113911
F	4.368196	-0.675262	0.469075
F	3.768865	2.766319	0.381265
F	3.908724	1.427382	-1.305215
F	5.586122	1.662715	0.026318
O	1.786763	-0.725552	1.626546
O	-6.713573	1.672786	0.795747
N	-2.873833	-0.340772	-0.109410
N	-4.131101	-0.674265	0.179324
N	-3.921414	1.549519	0.131440
N	-6.788801	-0.594094	0.803970
C	-1.884078	-1.340423	-0.226177
C	0.306278	-2.162657	0.350073
C	-0.687721	-1.201453	0.458741
C	1.618100	-2.008241	1.081557
C	-2.761335	1.012853	-0.148108
C	-2.131686	-2.459664	-1.003329
C	0.039824	-3.288556	-0.424033
C	2.211970	0.265167	0.736024
C	-1.546394	1.759359	-0.482455
C	-1.163538	-3.443545	-1.092509
C	3.720566	0.454435	0.841379
C	-4.725674	0.487108	0.319287
C	-1.256255	2.916335	0.235797
C	-0.709026	1.371649	-1.526639
C	4.264436	1.600296	-0.030149
C	-0.129218	3.661795	-0.070951
C	0.411178	2.125922	-1.836061
C	0.708241	3.267446	-1.104511
C	-6.174329	0.601699	0.664243
H	-0.529994	-0.342692	1.096498
H	1.652703	-2.707498	1.920805
H	2.442038	-2.284338	0.416665
H	-3.072162	-2.565309	-1.525593
H	1.940296	0.047477	-0.302383
H	1.715955	1.202397	1.002221
H	-1.339816	-4.328911	-1.687040
H	-1.923127	3.228650	1.028264
H	-0.940745	0.494239	-2.116455
H	0.091352	4.556953	0.494814
H	1.047826	1.828768	-2.658742
H	1.581770	3.856015	-1.349815
H	-6.282192	-1.456736	0.720850
H	-7.758391	-0.617693	1.062996

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	C19	1.729122
F2	C23	1.346277
F3	C23	1.354345
F4	C27	1.332089
F5	C27	1.334999
F6	C27	1.324363
O7	C20	1.398340
O7	C16	1.403834
O8	C31	1.206360
N9	C17	1.358843
N9	N10	1.332407
N9	C13	1.411578
N10	C24	1.312210
N11	C17	1.308412
N11	C24	1.345674
N12	H44	1.003849
N12	H45	1.003871
N12	C31	1.351673
C13	C18	1.384910
C13	C15	1.385531
C14	C19	1.392080
C14	C16	1.509897
C14	C15	1.386995
C15	H32	1.081241
C16	H33	1.092930
C16	H34	1.094159
C17	C21	1.464630
C18	H35	1.080933
C18	C22	1.383216
C19	C22	1.385266
C20	C23	1.524068
C20	H36	1.095210
C20	H37	1.093294
C21	C25	1.392358
C21	C26	1.393494
C22	H38	1.080932
C23	C27	1.538945
C24	C31	1.493562
C25	C28	1.385647
C25	H39	1.081787
C26	H40	1.082324
C26	C29	1.385470
C28	C30	1.387478
C28	H41	1.081688
C29	H42	1.081862
C29	C30	1.387980
C30	H43	1.081499

Total SCF energy

	Value	Units
Total Energy	-2061.54126962	Eh
Nuclear Repulsion	3368.58576337	Eh
Electronic Energy	-5430.12703299	Eh
One Electron Energy	-9533.57476675	Eh
Two Electron Energy	4103.44773376	Eh
Potential Energy	-4116.47048985	Eh
Kinetic Energy	2054.92922023	Eh
Virial Ratio	2.00321765
Dispersion correction	-0.026580432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.57648	33.31197	0.73549
y	1.34619	-2.83964	-1.49345
z	-2.94774	2.22113	-0.72661
μ [Debye]			4.61691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54126962	Eh
Final Single Point Energy	-2061.56785005
Nuclear Repulsion	3368.58576337	Eh
Dispersion correction	-0.026580432	Eh

Report data

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