flupoxam_CONF10_gas

Title:	flupoxam_CONF10_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371988
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_CONF10_gas
Cl	1.246844	-4.489924	-0.688551
F	5.313738	0.552440	1.806381
F	4.881167	-1.051610	0.391576
F	3.785699	2.260045	0.232817
F	3.543301	0.671985	-1.209457
F	5.512902	1.375568	-0.709044
O	2.002260	-0.444736	0.893951
O	-6.768783	-0.367663	1.168579
N	-2.831682	-0.293973	-0.014421
N	-4.055369	-0.645040	0.382383
N	-3.916651	1.574140	0.167414
N	-6.539353	1.880769	0.939081
C	-1.842857	-1.292621	-0.170117
C	0.443911	-2.016813	0.045513
C	-0.533493	-1.046889	0.214386
C	1.878350	-1.760726	0.418993
C	-2.758911	1.055313	-0.157874
C	-2.212445	-2.524735	-0.686211
C	0.061884	-3.246405	-0.481653
C	3.101813	-0.160380	1.691539
C	-1.592985	1.817902	-0.609300
C	-1.251323	-3.507671	-0.834059
C	4.395962	0.093849	0.924092
C	-4.675011	0.501705	0.482636
C	-0.833486	1.420325	-1.707479
C	-1.254092	2.982132	0.074226
C	4.305139	1.120189	-0.218860
C	0.270330	2.162107	-2.092716
C	-0.148850	3.721189	-0.314933
C	0.619927	3.308336	-1.392954
C	-6.103262	0.603846	0.900199
H	-0.261935	-0.097658	0.650520
H	2.192296	-2.484416	1.183907
H	2.514197	-1.935010	-0.455914
H	-3.241412	-2.717600	-0.954387
H	2.860756	0.740937	2.258382
H	3.311679	-0.958953	2.418066
H	-1.522273	-4.476580	-1.229051
H	-1.103854	0.532745	-2.264692
H	-1.856243	3.298669	0.915395
H	0.856940	1.846271	-2.944566
H	0.114047	4.619470	0.227358
H	1.486200	3.882301	-1.693241
H	-5.936345	2.639854	0.675385
H	-7.492485	2.069181	1.191385

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	1.730109
F2	C23	1.353164
F3	C23	1.353172
F4	C27	1.331579
F5	C27	1.327617
F6	C27	1.328228
O7	C16	1.404553
O7	C20	1.387812
O8	C31	1.207798
N9	N10	1.333458
N9	C13	1.413971
N9	C17	1.358840
N10	C24	1.307299
N11	C17	1.309716
N11	C24	1.350774
N12	H44	1.004671
N12	C31	1.349896
N12	H45	1.003801
C13	C18	1.386021
C13	C15	1.386600
C14	C16	1.504222
C14	C19	1.391311
C14	C15	1.387296
C15	H32	1.079350
C16	H33	1.098810
C16	H34	1.095508
C17	C21	1.464483
C18	H35	1.080689
C18	C22	1.382670
C19	C22	1.384544
C20	C23	1.525919
C20	H37	1.099820
C20	H36	1.091692
C21	C26	1.391937
C21	C25	1.393163
C22	H38	1.080841
C23	C27	1.538818
C24	C31	1.491540
C25	H39	1.082305
C25	C28	1.384579
C26	C29	1.385355
C26	H40	1.081826
C28	H41	1.081440
C28	C30	1.387705
C29	H42	1.081713
C29	C30	1.386937
C30	H43	1.081682

Total SCF energy

	Value	Units
Total Energy	-2061.54299581	Eh
Nuclear Repulsion	3343.00287944	Eh
Electronic Energy	-5404.54587525	Eh
One Electron Energy	-9483.13666668	Eh
Two Electron Energy	4078.59079142	Eh
Potential Energy	-4116.46328160	Eh
Kinetic Energy	2054.92028578	Eh
Virial Ratio	2.00322285
Dispersion correction	-0.024405783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.65318	32.99824	1.34506
y	9.32229	-8.31730	1.00499
z	0.59429	-0.71968	-0.12539
μ [Debye]			4.27969

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54299581	Eh
Final Single Point Energy	-2061.5674016
Nuclear Repulsion	3343.00287944	Eh
Dispersion correction	-0.024405783	Eh

Report data

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