fenoxanil_CONF58_gas

Title:	fenoxanil_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400020
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_CONF58_gas
Cl	1.431347	0.241363	-2.167078
Cl	5.798331	0.900613	0.889306
O	0.358911	-1.106675	0.113873
O	-2.889036	-1.035555	1.484687
N	-2.022322	-0.307232	-0.476717
N	-5.077864	-1.689024	-1.098923
C	-3.252994	0.195715	-1.060303
C	-3.796328	1.431472	-0.287556
C	-2.953588	0.501735	-2.532358
C	-5.114418	1.943141	-0.859738
C	-2.767144	2.553678	-0.222436
C	-1.948054	-0.886127	0.737995
C	-0.558548	-1.366789	1.165109
C	-4.270127	-0.873969	-1.040060
C	-0.590291	-2.843833	1.515433
C	1.599372	-0.664228	0.368996
C	2.254013	0.003752	-0.668872
C	2.274758	-0.835605	1.571163
C	3.541033	0.482148	-0.516866
C	3.563501	-0.352021	1.736523
C	4.192373	0.302082	0.693310
H	-3.990287	1.088097	0.730396
H	-1.186252	-0.257416	-1.036417
H	-2.602838	-0.393091	-3.045512
H	-3.842207	0.852887	-3.050217
H	-2.183190	1.268719	-2.614013
H	-5.514390	2.724094	-0.212799
H	-4.991719	2.382518	-1.851168
H	-5.871207	1.161231	-0.925192
H	-1.808989	2.219874	0.174882
H	-2.590621	3.009047	-1.198593
H	-3.130614	3.344169	0.434540
H	-0.296011	-0.773437	2.049472
H	-1.323246	-3.025016	2.298130
H	0.382053	-3.186113	1.869331
H	-0.863106	-3.442117	0.646599
H	1.809837	-1.360708	2.394453
H	4.026269	0.997650	-1.333351
H	4.074412	-0.494935	2.678086

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	1.725648
Cl2	C21	1.725038
O3	C16	1.341488
O3	C13	1.419326
O4	C12	1.210506
N5	C7	1.451924
N5	C12	1.347650
N5	H23	1.007352
N6	C14	1.149008
C7	C14	1.476209
C7	C9	1.533049
C7	C8	1.555457
C8	H22	1.091674
C8	C10	1.525306
C8	C11	1.524076
C9	H24	1.089526
C9	H25	1.086798
C9	H26	1.090158
C10	H27	1.090135
C10	H28	1.091348
C10	H29	1.090136
C11	H30	1.089655
C11	H32	1.090231
C11	H31	1.091514
C12	C13	1.531075
C13	C15	1.518352
C13	H33	1.096855
C15	H36	1.089607
C15	H35	1.089886
C15	H34	1.087504
C16	C17	1.397112
C16	C18	1.389504
C17	C19	1.381445
C18	H37	1.081523
C18	C20	1.386382
C19	C21	1.386071
C19	H38	1.080668
C20	C21	1.382615
C20	H39	1.080738

Total SCF energy

	Value	Units
Total Energy	-1762.89061377	Eh
Nuclear Repulsion	1953.96678718	Eh
Electronic Energy	-3716.85740095	Eh
One Electron Energy	-6299.40753381	Eh
Two Electron Energy	2582.55013286	Eh
Potential Energy	-3520.79396275	Eh
Kinetic Energy	1757.90334898	Eh
Virial Ratio	2.00283705
Dispersion correction	-0.021237096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.49786	38.93900	1.44114
y	5.04860	-4.06673	0.98188
z	1.44483	-1.45770	-0.01288
μ [Debye]			4.43260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89061377	Eh
Final Single Point Energy	-1762.91185086
Nuclear Repulsion	1953.96678718	Eh
Dispersion correction	-0.021237096	Eh

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