flupoxam_CONF5_gas

Title:	flupoxam_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371932
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_CONF5_gas
Cl	1.224490	-4.319133	1.178970
F	3.563245	1.930964	0.696163
F	4.048846	-0.192270	0.833151
F	4.004703	1.739287	-2.077671
F	4.724116	-0.270002	-1.755556
F	5.677007	1.383202	-0.763516
O	1.933926	-0.639626	-1.183254
O	-6.837043	-0.411861	-1.184421
N	-2.909507	-0.293253	0.018587
N	-4.135027	-0.662003	-0.351700
N	-3.965283	1.567189	-0.324095
N	-6.590468	1.845167	-1.099303
C	-1.921464	-1.269916	0.275411
C	0.347256	-2.042790	0.012235
C	-0.656965	-1.128077	-0.272615
C	1.737507	-1.881355	-0.557932
C	-2.817291	1.060283	0.048684
C	-2.235748	-2.363611	1.064713
C	0.020774	-3.131893	0.815930
C	2.088977	0.463367	-0.340366
C	-1.646322	1.832196	0.472722
C	-1.256434	-3.304463	1.325404
C	3.539493	0.759946	0.015895
C	-4.737887	0.481895	-0.551906
C	-1.256182	2.936021	-0.280140
C	-0.951863	1.517344	1.639473
C	4.508334	0.900413	-1.172625
C	-0.170759	3.701680	0.116189
C	0.125686	2.292329	2.037646
C	0.524374	3.380061	1.272914
C	-6.164356	0.569819	-0.979359
H	-0.453241	-0.301166	-0.938575
H	2.478946	-2.071887	0.224064
H	1.903186	-2.637863	-1.328825
H	-3.234922	-2.482372	1.459879
H	1.677324	1.337017	-0.850571
H	1.538414	0.365236	0.603307
H	-1.482181	-4.169427	1.933019
H	-1.807275	3.190301	-1.175671
H	-1.262411	0.678116	2.248714
H	0.130356	4.553775	-0.478311
H	0.653189	2.048703	2.950372
H	1.369109	3.979518	1.583720
H	-5.982885	2.615578	-0.883568
H	-7.543149	2.022931	-1.361358

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	1.729239
F2	C23	1.354478
F3	C23	1.354276
F4	C27	1.332840
F5	C27	1.325233
F6	C27	1.329004
O7	C20	1.396816
O7	C16	1.404101
O8	C31	1.207582
N9	C13	1.412819
N9	N10	1.332287
N9	C17	1.357007
N10	C24	1.308444
N11	C17	1.309123
N11	C24	1.351546
N12	C31	1.349989
N12	H44	1.004605
N12	H45	1.003929
C13	C18	1.384897
C13	C15	1.385427
C14	C19	1.392358
C14	C16	1.511274
C14	C15	1.387912
C15	H32	1.081105
C16	H34	1.092717
C16	H33	1.094327
C17	C21	1.465205
C18	H35	1.081022
C18	C22	1.382830
C19	C22	1.385859
C20	C23	1.522786
C20	H37	1.096936
C20	H36	1.092260
C21	C25	1.391920
C21	C26	1.393812
C22	H38	1.080889
C23	C27	1.539793
C24	C31	1.491731
C25	C28	1.386165
C25	H39	1.081821
C26	H40	1.082552
C26	C29	1.385733
C28	H41	1.081742
C28	C30	1.387322
C29	H42	1.081980
C29	C30	1.388138
C30	H43	1.081446

Total SCF energy

	Value	Units
Total Energy	-2061.54270236	Eh
Nuclear Repulsion	3369.68438247	Eh
Electronic Energy	-5431.22708482	Eh
One Electron Energy	-9535.95917047	Eh
Two Electron Energy	4104.73208565	Eh
Potential Energy	-4116.46413568	Eh
Kinetic Energy	2054.92143333	Eh
Virial Ratio	2.00322215
Dispersion correction	-0.026542129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.38317	34.16118	0.77801
y	9.82018	-8.62605	1.19412
z	5.19856	-4.35029	0.84827
μ [Debye]			4.21570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.54270236	Eh
Final Single Point Energy	-2061.56924448
Nuclear Repulsion	3369.68438247	Eh
Dispersion correction	-0.026542129	Eh

Report data

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