flupoxam_CONF11_gas

Title:	flupoxam_CONF11_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/295499
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H14ClF5N4O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

45
flupoxam_CONF11_gas
Cl	2.060756	-3.911661	-1.376147
F	4.290066	0.286598	0.441299
F	2.262552	-0.130145	-0.223457
F	3.208601	0.949834	2.960024
F	1.243106	0.772626	2.086107
F	2.656429	2.164491	1.263591
O	2.090172	-1.950274	2.147099
O	-5.245502	0.301357	2.531989
N	-2.139402	0.043469	-0.155697
N	-3.023720	-0.170667	0.819100
N	-3.420177	1.789522	-0.179483
N	-5.547480	2.291517	1.479751
C	-1.159729	-0.931435	-0.447177
C	0.539604	-2.448776	0.347523
C	-0.458872	-1.512399	0.591575
C	1.324013	-2.961617	1.526309
C	-2.375662	1.241735	-0.747608
C	-0.905930	-1.302908	-1.759720
C	0.804174	-2.787266	-0.974454
C	3.225299	-1.514403	1.463457
C	-1.583753	1.841737	-1.822246
C	0.081702	-2.231444	-2.020614
C	3.070095	-0.120812	0.862184
C	-3.777380	0.897405	0.769919
C	-2.245179	2.476638	-2.870022
C	-0.191282	1.824267	-1.798082
C	2.528318	0.961781	1.816121
C	-1.522185	3.062613	-3.895882
C	0.527262	2.414860	-2.823998
C	-0.135083	3.028261	-3.877595
C	-4.927599	1.111986	1.695119
H	-0.687867	-1.227591	1.610186
H	0.634931	-3.312844	2.295530
H	1.953206	-3.810637	1.245258
H	-1.471273	-0.875347	-2.575935
H	4.059801	-1.476465	2.169093
H	3.522695	-2.188531	0.649732
H	0.291688	-2.525401	-3.038984
H	-3.326656	2.505147	-2.875967
H	0.335435	1.365572	-0.973307
H	-2.042991	3.546976	-4.710928
H	1.608393	2.399964	-2.794424
H	0.429070	3.484886	-4.680028
H	-5.210968	2.930816	0.781664
H	-6.324847	2.552838	2.058397

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	1.733384
F2	C23	1.353313
F3	C23	1.353081
F4	C27	1.330955
F5	C27	1.326816
F6	C27	1.329742
O7	C16	1.412514
O7	C20	1.394942
O8	C31	1.207697
N9	C13	1.412500
N9	C17	1.357210
N9	N10	1.333455
N10	C24	1.308128
N11	C24	1.350863
N11	C17	1.309140
N12	C31	1.349789
N12	H44	1.004624
N12	H45	1.003703
C13	C18	1.387507
C13	C15	1.381204
C14	C16	1.505935
C14	C15	1.390438
C14	C19	1.390035
C15	H32	1.082184
C16	H34	1.093485
C16	H33	1.090823
C17	C21	1.463547
C18	C22	1.380457
C18	H35	1.081031
C19	C22	1.387571
C20	C23	1.525685
C20	H37	1.097744
C20	H36	1.093506
C21	C26	1.392790
C21	C25	1.392271
C22	H38	1.080547
C23	C27	1.541274
C24	C31	1.491658
C25	C28	1.385091
C25	H39	1.081869
C26	C29	1.384778
C26	H40	1.080780
C28	C30	1.387648
C28	H41	1.081733
C29	C30	1.387454
C29	H42	1.081638
C30	H43	1.081977

Total SCF energy

	Value	Units
Total Energy	-2061.53821428	Eh
Nuclear Repulsion	3470.76071955	Eh
Electronic Energy	-5532.29893383	Eh
One Electron Energy	-9738.94827842	Eh
Two Electron Energy	4206.64934460	Eh
Potential Energy	-4116.48591354	Eh
Kinetic Energy	2054.94769926	Eh
Virial Ratio	2.00320714
Dispersion correction	-0.026641787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.26088	22.39645	1.13557
y	4.55017	-4.30615	0.24402
z	-14.27367	12.55082	-1.72285
μ [Debye]			5.28136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.53821428	Eh
Nuclear Repulsion	3470.76071955	Eh
Dispersion correction	-0.026641787	Eh

Report data

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