fenoxanil_CONF2_gas

Title:	fenoxanil_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400040
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_CONF2_gas
Cl	2.164272	-2.137701	-1.861657
Cl	4.954747	1.853851	0.399757
O	0.367873	-1.785293	0.316276
O	-2.049473	-0.144015	2.279631
N	-1.755084	-0.094858	0.023683
N	-2.401220	1.413318	-2.870657
C	-2.599451	1.059961	-0.281417
C	-4.091596	0.789097	0.062597
C	-2.057927	2.324570	0.402323
C	-4.605266	-0.486542	-0.594667
C	-4.985076	1.971519	-0.300685
C	-1.540256	-0.573690	1.265956
C	-0.621747	-1.799366	1.324857
C	-2.484370	1.255045	-1.735422
C	-1.437430	-3.066360	1.138078
C	1.389328	-0.910608	0.406421
C	2.352267	-0.979819	-0.603732
C	1.549038	0.037601	1.409991
C	3.444387	-0.133944	-0.609952
C	2.644645	0.889768	1.409986
C	3.587973	0.800243	0.404457
H	-4.121860	0.659266	1.146212
H	-1.262704	-0.531838	-0.739628
H	-0.986695	2.413347	0.226782
H	-2.537414	3.217603	0.007950
H	-2.235293	2.276501	1.474063
H	-5.633076	-0.674256	-0.284236
H	-4.604200	-0.410323	-1.683918
H	-4.020504	-1.362374	-0.315669
H	-4.954838	2.194723	-1.368965
H	-6.019500	1.737820	-0.048905
H	-4.723974	2.878236	0.243398
H	-0.165012	-1.808781	2.320607
H	-2.220806	-3.115039	1.892734
H	-0.804577	-3.946029	1.245261
H	-1.905194	-3.098874	0.153904
H	0.828521	0.137462	2.210297
H	4.175807	-0.206555	-1.402203
H	2.753394	1.620415	2.198795

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	1.720002
Cl2	C21	1.725741
O3	C16	1.347802
O3	C13	1.413075
O4	C12	1.213037
N5	H23	1.007985
N5	C12	1.348582
N5	C7	1.462754
N6	C14	1.149227
C7	C14	1.471541
C7	C9	1.536224
C7	C8	1.555059
C8	H22	1.091785
C8	C10	1.524174
C8	C11	1.525910
C9	H26	1.087380
C9	H25	1.087633
C9	H24	1.089144
C10	H28	1.091915
C10	H27	1.089953
C10	H29	1.089435
C11	H31	1.089973
C11	H30	1.091768
C11	H32	1.089191
C12	C13	1.532778
C13	C15	1.518387
C13	H33	1.095543
C15	H35	1.088948
C15	H36	1.090165
C15	H34	1.088831
C16	C17	1.397301
C16	C18	1.389878
C17	C19	1.381401
C18	C20	1.388000
C18	H37	1.081484
C19	C21	1.386488
C19	H38	1.080698
C20	C21	1.381655
C20	H39	1.080690

Total SCF energy

	Value	Units
Total Energy	-1762.89161426	Eh
Nuclear Repulsion	1979.50449306	Eh
Electronic Energy	-3742.39610732	Eh
One Electron Energy	-6350.55358560	Eh
Two Electron Energy	2608.15747828	Eh
Potential Energy	-3520.78717209	Eh
Kinetic Energy	1757.89555783	Eh
Virial Ratio	2.00284207
Dispersion correction	-0.022251711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.31147	45.71989	-0.59158
y	2.49207	-2.91132	-0.41925
z	8.74287	-7.74597	0.99690
μ [Debye]			3.13328

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89161426	Eh
Final Single Point Energy	-1762.91386597
Nuclear Repulsion	1979.50449306	Eh
Dispersion correction	-0.022251711	Eh

Report data

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