flupoxam_CONF175_gas

Title:	flupoxam_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371975
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_CONF175_gas
Cl	1.007239	-4.708473	1.058023
F	4.867499	1.009168	-1.840448
F	2.798929	1.610157	-1.498296
F	5.183515	0.372644	0.729396
F	3.131727	0.825387	1.192034
F	4.435715	2.383183	0.482406
O	2.068090	-0.861962	-0.787526
O	-6.698282	-0.339553	-1.277066
N	-2.786022	-0.329262	-0.011670
N	-4.021040	-0.662053	-0.390954
N	-3.768825	1.557320	-0.428468
N	-6.360452	1.907874	-1.273946
C	-1.853117	-1.355540	0.263637
C	0.370951	-2.261702	0.095427
C	-0.536551	-1.241617	-0.156718
C	1.797516	-2.168950	-0.367257
C	-2.644489	1.021535	-0.023520
C	-2.293781	-2.494760	0.919409
C	-0.084222	-3.400014	0.753181
C	3.336831	-0.681174	-1.330994
C	-1.450668	1.771953	0.369212
C	-1.401689	-3.522342	1.161041
C	3.761839	0.761321	-1.099600
C	-4.577523	0.495382	-0.634408
C	-1.027755	2.823841	-0.437827
C	-0.756976	1.481503	1.541406
C	4.126703	1.097808	0.358516
C	0.094387	3.558270	-0.091537
C	0.357869	2.225231	1.888282
C	0.791445	3.257304	1.068724
C	-5.990810	0.622010	-1.093541
H	-0.207743	-0.363052	-0.692264
H	2.471861	-2.460615	0.448878
H	1.958296	-2.892998	-1.179572
H	-3.328179	-2.584727	1.218979
H	4.084818	-1.348002	-0.883334
H	3.346899	-0.868255	-2.413356
H	-1.730601	-4.419732	1.665673
H	-1.578049	3.056349	-1.339664
H	-1.091657	0.681624	2.189306
H	0.426225	4.364971	-0.731000
H	0.888349	1.999395	2.803090
H	1.669357	3.829278	1.337442
H	-5.720941	2.659130	-1.083717
H	-7.295425	2.115962	-1.574178

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	1.730977
F2	C23	1.353798
F3	C23	1.344127
F4	C27	1.334266
F5	C27	1.326251
F6	C27	1.327790
O7	C16	1.399305
O7	C20	1.392029
O8	C31	1.207809
N9	C13	1.413985
N9	N10	1.334120
N9	C17	1.358243
N10	C24	1.307134
N11	C17	1.309649
N11	C24	1.350598
N12	C31	1.350047
N12	H44	1.004762
N12	H45	1.003800
C13	C18	1.386378
C13	C15	1.386731
C14	C19	1.391250
C14	C16	1.502587
C14	C15	1.388420
C15	H32	1.080185
C16	H33	1.098128
C16	H34	1.099978
C17	C21	1.463753
C18	H35	1.080655
C18	C22	1.382078
C19	C22	1.384570
C20	H37	1.098457
C20	C23	1.521501
C20	H36	1.097517
C21	C26	1.392698
C21	C25	1.391631
C22	H38	1.080808
C23	C27	1.540276
C24	C31	1.491381
C25	H39	1.081755
C25	C28	1.385101
C26	H40	1.082401
C26	C29	1.384317
C28	H41	1.081571
C28	C30	1.386606
C29	H42	1.081335
C29	C30	1.387385
C30	H43	1.081708

Total SCF energy

	Value	Units
Total Energy	-2061.54110592	Eh
Nuclear Repulsion	3373.68108801	Eh
Electronic Energy	-5435.22219393	Eh
One Electron Energy	-9544.68469224	Eh
Two Electron Energy	4109.46249831	Eh
Potential Energy	-4116.47368342	Eh
Kinetic Energy	2054.93257750	Eh
Virial Ratio	2.00321593
Dispersion correction	-0.024889237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.32133	28.11618	1.79485
y	4.20080	-3.78397	0.41683
z	-0.74065	1.03048	0.28983
μ [Debye]			4.74114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54110592	Eh
Final Single Point Energy	-2061.56599516
Nuclear Repulsion	3373.68108801	Eh
Dispersion correction	-0.024889237	Eh

Report data

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