fenoxanil_CONF93_gas

Title:	fenoxanil_CONF93_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400012
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_CONF93_gas
Cl	1.035584	-1.134910	-1.995759
Cl	5.184784	1.636635	-0.011177
O	0.375321	-1.615380	0.753038
O	-2.727730	-0.672822	2.209812
N	-1.906297	-0.445791	0.113206
N	-3.773474	2.318128	0.932934
C	-3.053027	0.226727	-0.472857
C	-2.606304	0.776136	-1.857882
C	-4.242183	-0.732713	-0.591419
C	-1.477337	1.797653	-1.741850
C	-3.763218	1.366061	-2.655342
C	-1.840538	-0.833408	1.401419
C	-0.525797	-1.483719	1.844858
C	-3.442688	1.375209	0.365308
C	-0.768590	-2.852041	2.451868
C	1.471682	-0.843056	0.651053
C	1.920711	-0.542094	-0.636131
C	2.209641	-0.364877	1.728031
C	3.059810	0.212127	-0.848121
C	3.347270	0.399579	1.529208
C	3.767945	0.687845	0.243062
H	-2.231053	-0.097747	-2.405682
H	-1.157788	-0.701943	-0.510315
H	-5.135247	-0.221468	-0.944551
H	-3.996425	-1.529809	-1.294341
H	-4.471747	-1.173224	0.375395
H	-0.628782	1.436208	-1.162157
H	-1.105351	2.050514	-2.734531
H	-1.827191	2.719046	-1.275194
H	-3.389854	1.770560	-3.596030
H	-4.523665	0.627436	-2.903145
H	-4.243661	2.184810	-2.117066
H	-0.122624	-0.813252	2.609696
H	0.157799	-3.263518	2.851012
H	-1.157624	-3.546981	1.707810
H	-1.490432	-2.776623	3.261564
H	1.917064	-0.598179	2.742798
H	3.383596	0.430895	-1.855672
H	3.906640	0.761603	2.380055

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	1.727272
Cl2	C21	1.724028
O3	C13	1.421766
O3	C16	1.344951
O4	C12	1.210949
N5	H23	1.007302
N5	C7	1.452839
N5	C12	1.346872
N6	C14	1.149224
C7	C8	1.555540
C7	C14	1.474234
C7	C9	1.532538
C8	C10	1.526934
C8	C11	1.523944
C8	H22	1.097529
C9	H25	1.090806
C9	H24	1.087951
C9	H26	1.086959
C10	H29	1.090473
C10	H28	1.089829
C10	H27	1.089372
C11	H30	1.089915
C11	H32	1.091291
C11	H31	1.088693
C12	C13	1.532347
C13	H33	1.094099
C13	C15	1.516481
C15	H34	1.089415
C15	H35	1.089913
C15	H36	1.087360
C16	C17	1.396083
C16	C18	1.390367
C17	C19	1.382511
C18	C20	1.384963
C18	H37	1.081565
C19	H38	1.080674
C19	C21	1.385079
C20	C21	1.383559
C20	H39	1.080693

Total SCF energy

	Value	Units
Total Energy	-1762.88901767	Eh
Nuclear Repulsion	1994.96825348	Eh
Electronic Energy	-3757.85727115	Eh
One Electron Energy	-6381.45314524	Eh
Two Electron Energy	2623.59587409	Eh
Potential Energy	-3520.78767379	Eh
Kinetic Energy	1757.89865612	Eh
Virial Ratio	2.00283882
Dispersion correction	-0.022343956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.16065	34.11783	0.95718
y	-3.04871	1.80531	-1.24339
z	-1.95334	0.99561	-0.95774
μ [Debye]			4.67267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.88901767	Eh
Final Single Point Energy	-1762.91136163
Nuclear Repulsion	1994.96825348	Eh
Dispersion correction	-0.022343956	Eh

Report data

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