fenoxanil_CONF4_gas

Title:	fenoxanil_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400027
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18Cl2N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fenoxanil_CONF4_gas
Cl	2.085438	-2.111225	-1.926184
Cl	4.918654	1.837437	0.361666
O	0.373500	-1.855353	0.329428
O	-2.004438	-0.151376	2.274982
N	-1.726538	-0.140933	0.016584
N	-2.364816	1.331864	-2.896171
C	-2.508869	1.056111	-0.294135
C	-4.004087	0.889763	0.101810
C	-1.864209	2.299483	0.339564
C	-4.614551	-0.374221	-0.492834
C	-4.835067	2.110399	-0.282680
C	-1.514665	-0.608278	1.263893
C	-0.623688	-1.854190	1.331070
C	-2.427083	1.205571	-1.755523
C	-1.458036	-3.107731	1.138641
C	1.385969	-0.968302	0.408887
C	2.311750	-0.993885	-0.637428
C	1.570281	-0.048477	1.434322
C	3.393880	-0.135413	-0.656669
C	2.655960	0.816324	1.421627
C	3.564131	0.767873	0.381563
H	-4.010445	0.801608	1.189652
H	-1.241173	-0.592449	-0.742914
H	-2.001872	2.283040	1.418302
H	-0.797003	2.317399	0.122107
H	-2.301753	3.213782	-0.054993
H	-5.639687	-0.490279	-0.140785
H	-4.648606	-0.333005	-1.583469
H	-4.072074	-1.274025	-0.204650
H	-5.869575	1.958425	0.025120
H	-4.491642	3.023209	0.202012
H	-4.839578	2.278631	-1.361251
H	-0.175364	-1.871903	2.330399
H	-0.841319	-3.997146	1.258757
H	-1.913618	-3.137516	0.148862
H	-2.251544	-3.140129	1.883663
H	0.876862	0.018643	2.261464
H	4.095555	-0.172284	-1.477866
H	2.785285	1.524260	2.227896

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	C17	1.720627
Cl2	C21	1.726006
O3	C16	1.348431
O3	C13	1.413390
O4	C12	1.212822
N5	H23	1.008109
N5	C12	1.348733
N5	C7	1.463387
N6	C14	1.149306
C7	C14	1.471286
C7	C9	1.537249
C7	C8	1.555674
C8	H22	1.091427
C8	C10	1.524442
C8	C11	1.525881
C9	H26	1.087687
C9	H24	1.087611
C9	H25	1.089283
C10	H29	1.089485
C10	H28	1.091945
C10	H27	1.090097
C11	H32	1.091622
C11	H31	1.089077
C11	H30	1.089974
C12	C13	1.533183
C13	C15	1.518068
C13	H33	1.095430
C15	H34	1.088957
C15	H35	1.090002
C15	H36	1.088927
C16	C17	1.397319
C16	C18	1.389808
C17	C19	1.381430
C18	C20	1.388071
C18	H37	1.081434
C19	C21	1.386664
C19	H38	1.080774
C20	C21	1.381613
C20	H39	1.080726

Total SCF energy

	Value	Units
Total Energy	-1762.89142736	Eh
Nuclear Repulsion	1985.49249179	Eh
Electronic Energy	-3748.38391915	Eh
One Electron Energy	-6362.53630417	Eh
Two Electron Energy	2614.15238502	Eh
Potential Energy	-3520.78111920	Eh
Kinetic Energy	1757.88969184	Eh
Virial Ratio	2.00284531
Dispersion correction	-0.022426693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.32306	44.78614	-0.53692
y	3.03951	-3.43146	-0.39195
z	9.25212	-8.22767	1.02445
μ [Debye]			3.10413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89142736	Eh
Final Single Point Energy	-1762.91385405
Nuclear Repulsion	1985.49249179	Eh
Dispersion correction	-0.022426693	Eh

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