fenoxanil_CONF1_gas

Title:	fenoxanil_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400046
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_CONF1_gas
Cl	2.153310	-2.141957	-1.873079
Cl	4.935406	1.858210	0.383993
O	0.368881	-1.807162	0.317605
O	-2.037585	-0.149140	2.276599
N	-1.751365	-0.112525	0.019569
N	-2.397629	1.388917	-2.878494
C	-2.574821	1.057826	-0.284953
C	-4.069049	0.822091	0.076475
C	-1.997812	2.314985	0.384172
C	-4.617015	-0.447405	-0.564674
C	-4.940799	2.020170	-0.288112
C	-1.534685	-0.586929	1.263264
C	-0.622700	-1.817570	1.324523
C	-2.471744	1.239029	-1.741416
C	-1.441555	-3.082420	1.137990
C	1.386339	-0.927100	0.404406
C	2.343226	-0.987561	-0.612016
C	1.547104	0.018605	1.410124
C	3.430425	-0.135441	-0.622492
C	2.637681	0.877193	1.405826
C	3.575036	0.796307	0.394077
H	-4.090794	0.702308	1.161298
H	-1.260946	-0.552773	-0.743180
H	-0.926963	2.379135	0.195845
H	-2.461819	3.216288	-0.010001
H	-2.163483	2.277312	1.458224
H	-5.643661	-0.612739	-0.238014
H	-4.630416	-0.377871	-1.654269
H	-4.045359	-1.332783	-0.288626
H	-4.650802	2.927616	0.239871
H	-4.922112	2.228653	-1.359612
H	-5.976128	1.813155	-0.017394
H	-0.167786	-1.827393	2.321019
H	-2.226799	-3.127202	1.890993
H	-0.811493	-3.963607	1.249046
H	-1.907124	-3.116008	0.152844
H	0.831199	0.111544	2.215294
H	4.157010	-0.200892	-1.419800
H	2.747399	1.605985	2.196225

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	1.720168
Cl2	C21	1.725789
O3	C16	1.348059
O3	C13	1.413232
O4	C12	1.213019
N5	H23	1.008025
N5	C12	1.348624
N5	C7	1.463057
N6	C14	1.149307
C7	C14	1.471307
C7	C9	1.536592
C7	C8	1.555287
C8	H22	1.091633
C8	C10	1.524126
C8	C11	1.525865
C9	H26	1.087407
C9	H25	1.087668
C9	H24	1.089174
C10	H29	1.089444
C10	H28	1.091894
C10	H27	1.089974
C11	H32	1.089977
C11	H31	1.091754
C11	H30	1.089184
C12	C13	1.532954
C13	C15	1.518277
C13	H33	1.095467
C15	H35	1.088945
C15	H36	1.090135
C15	H34	1.088865
C16	C17	1.397284
C16	C18	1.389846
C17	C19	1.381383
C18	C20	1.388002
C18	H37	1.081414
C19	C21	1.386535
C19	H38	1.080699
C20	C21	1.381598
C20	H39	1.080697

Total SCF energy

	Value	Units
Total Energy	-1762.89157971	Eh
Nuclear Repulsion	1981.06976899	Eh
Electronic Energy	-3743.96134870	Eh
One Electron Energy	-6353.68416645	Eh
Two Electron Energy	2609.72281775	Eh
Potential Energy	-3520.78558349	Eh
Kinetic Energy	1757.89400379	Eh
Virial Ratio	2.00284293
Dispersion correction	-0.022299559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.03457	45.46076	-0.57381
y	2.69504	-3.10402	-0.40898
z	8.90097	-7.89632	1.00466
μ [Debye]			3.11912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89157971	Eh
Final Single Point Energy	-1762.91387926
Nuclear Repulsion	1981.06976899	Eh
Dispersion correction	-0.022299559	Eh

Report data

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