fenoxanil_CONF14_gas

Title:	fenoxanil_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400044
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_CONF14_gas
Cl	1.711979	-2.269314	-1.675080
Cl	3.902497	2.509024	-0.573275
O	0.326981	-1.926464	0.782899
O	-2.144789	-0.184660	2.577974
N	-1.925880	-0.455128	0.337993
N	-1.508950	2.843685	1.026681
C	-2.647013	0.741113	-0.063382
C	-2.514079	0.918244	-1.601691
C	-4.115201	0.697711	0.374002
C	-3.254874	-0.165829	-2.380196
C	-1.060957	1.011816	-2.068576
C	-1.636838	-0.738357	1.630088
C	-0.613509	-1.858793	1.837473
C	-2.010032	1.916185	0.569090
C	-1.305848	-3.206833	1.912296
C	1.140371	-0.873363	0.556284
C	1.896372	-0.920764	-0.617122
C	1.252814	0.247500	1.370364
C	2.751897	0.106698	-0.962924
C	2.099113	1.290476	1.023638
C	2.849219	1.214437	-0.134582
H	-2.994387	1.876505	-1.820514
H	-1.382647	-0.917090	-0.373473
H	-4.201596	0.749025	1.455361
H	-4.661698	1.537005	-0.056644
H	-4.575371	-0.229235	0.037607
H	-2.878712	-1.166421	-2.158215
H	-4.326602	-0.162214	-2.188903
H	-3.117871	-0.005283	-3.449527
H	-0.545327	0.048777	-2.046445
H	-1.032916	1.348671	-3.104513
H	-0.474399	1.717130	-1.480084
H	-0.116151	-1.655660	2.792441
H	-1.822997	-3.441201	0.982095
H	-2.037098	-3.198354	2.718884
H	-0.583743	-3.996531	2.113982
H	0.673438	0.347243	2.277906
H	3.325970	0.045954	-1.876473
H	2.157605	2.162804	1.658374

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	1.723909
Cl2	C21	1.725631
O3	C16	1.349807
O3	C13	1.414647
O4	C12	1.209579
N5	C12	1.353984
N5	H23	1.007321
N5	C7	1.453316
N6	C14	1.149230
C7	C8	1.554169
C7	C14	1.478702
C7	C9	1.532568
C8	H22	1.094003
C8	C10	1.526454
C8	C11	1.529150
C9	H25	1.090197
C9	H24	1.086018
C9	H26	1.088185
C10	H28	1.088672
C10	H27	1.091768
C10	H29	1.089960
C11	H32	1.089881
C11	H31	1.089689
C11	H30	1.092615
C12	C13	1.531531
C13	C15	1.517282
C13	H33	1.095715
C15	H36	1.088915
C15	H34	1.089791
C15	H35	1.088753
C16	C17	1.396662
C16	C18	1.389857
C17	C19	1.381007
C18	C20	1.387170
C18	H37	1.081322
C19	C21	1.386617
C19	H38	1.080658
C20	C21	1.381997
C20	H39	1.080401

Total SCF energy

	Value	Units
Total Energy	-1762.88970423	Eh
Nuclear Repulsion	2061.05476168	Eh
Electronic Energy	-3823.94446591	Eh
One Electron Energy	-6513.89807676	Eh
Two Electron Energy	2689.95361086	Eh
Potential Energy	-3520.79084826	Eh
Kinetic Energy	1757.90114403	Eh
Virial Ratio	2.00283779
Dispersion correction	-0.025130433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.70810	33.90440	-0.80370
y	-5.30940	3.98099	-1.32842
z	-1.42227	0.41877	-1.00349
μ [Debye]			4.69898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88970423	Eh
Final Single Point Energy	-1762.91483466
Nuclear Repulsion	2061.05476168	Eh
Dispersion correction	-0.025130433	Eh

Report data

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