fenoxanil_CONF61_gas

Title:	fenoxanil_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400018
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_CONF61_gas
Cl	1.616830	0.702283	-1.984566
Cl	5.984193	0.550529	1.144015
O	0.367788	-0.727854	0.128929
O	-2.866169	-1.096583	1.456007
N	-2.082235	-0.180439	-0.461764
N	-5.019127	-1.789479	-1.113733
C	-3.360309	0.240068	-1.010182
C	-3.993575	1.393255	-0.180488
C	-3.114216	0.628587	-2.472668
C	-5.370890	1.795716	-0.696811
C	-3.072338	2.605309	-0.109766
C	-1.948496	-0.827708	0.713870
C	-0.530816	-1.265392	1.082618
C	-4.280713	-0.913698	-1.023861
C	-0.456963	-2.784035	1.130974
C	1.646005	-0.470546	0.440685
C	2.388119	0.223527	-0.518390
C	2.275743	-0.834012	1.624811
C	3.716873	0.537071	-0.310035
C	3.608296	-0.518777	1.844985
C	4.324446	0.161791	0.878695
H	-4.121121	1.000792	0.830253
H	-1.256626	-0.003907	-1.011253
H	-2.699133	-0.212004	-3.027861
H	-4.039528	0.923094	-2.961041
H	-2.414653	1.462423	-2.535498
H	-5.321065	2.271183	-1.677737
H	-6.054488	0.949500	-0.763488
H	-5.819048	2.518605	-0.015132
H	-2.070707	2.349477	0.235377
H	-2.982707	3.110955	-1.072930
H	-3.478172	3.333116	0.593026
H	-0.331927	-0.840076	2.073518
H	-0.692520	-3.211825	0.156597
H	-1.174878	-3.165666	1.853914
H	0.535603	-3.128288	1.419792
H	1.742004	-1.374345	2.394013
H	4.270054	1.073698	-1.067605
H	4.082251	-0.812101	2.770899

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	1.724461
Cl2	C21	1.725188
O3	C16	1.340611
O3	C13	1.416319
O4	C12	1.210448
N5	C12	1.348688
N5	C7	1.452949
N5	H23	1.007339
N6	C14	1.149054
C7	C14	1.475976
C7	C9	1.533093
C7	C8	1.555396
C8	H22	1.091738
C8	C11	1.524058
C8	C10	1.524979
C9	H24	1.089553
C9	H25	1.086943
C9	H26	1.090238
C10	H27	1.091223
C10	H29	1.090000
C10	H28	1.089878
C11	H30	1.089880
C11	H32	1.090101
C11	H31	1.091511
C12	C13	1.528842
C13	C15	1.521206
C13	H33	1.096510
C15	H36	1.089547
C15	H34	1.089909
C15	H35	1.087974
C16	C17	1.397246
C16	C18	1.389544
C17	C19	1.381054
C18	H37	1.080976
C18	C20	1.386920
C19	C21	1.386744
C19	H38	1.080690
C20	C21	1.381941
C20	H39	1.080735

Total SCF energy

	Value	Units
Total Energy	-1762.89057013	Eh
Nuclear Repulsion	1941.80485547	Eh
Electronic Energy	-3704.69542559	Eh
One Electron Energy	-6275.11942529	Eh
Two Electron Energy	2570.42399970	Eh
Potential Energy	-3520.79189225	Eh
Kinetic Energy	1757.90132212	Eh
Virial Ratio	2.00283818
Dispersion correction	-0.020899105	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.13037	41.34713	1.21676
y	4.41686	-3.38230	1.03455
z	-0.04954	-0.00637	-0.05591
μ [Debye]			4.06206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89057013	Eh
Final Single Point Energy	-1762.91146923
Nuclear Repulsion	1941.80485547	Eh
Dispersion correction	-0.020899105	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License