fenoxanil_CONF28_gas

Title:	fenoxanil_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400034
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_CONF28_gas
Cl	1.299641	0.055384	-2.106508
Cl	6.086748	-0.149972	0.323809
O	0.255012	-0.596019	0.456597
O	-2.702884	0.051341	2.252116
N	-2.087182	0.421559	0.094175
N	-2.901052	1.625963	-2.894628
C	-3.337545	1.009042	-0.384386
C	-4.509033	-0.012331	-0.324396
C	-3.657812	2.311330	0.365428
C	-4.173688	-1.308646	-1.053102
C	-5.809994	0.576788	-0.860160
C	-1.891368	-0.013296	1.352362
C	-0.528291	-0.653062	1.633253
C	-3.086885	1.354880	-1.793263
C	-0.719443	-2.085840	2.106350
C	1.593373	-0.506650	0.510959
C	2.242140	-0.201166	-0.688573
C	2.365639	-0.695934	1.649932
C	3.617677	-0.092432	-0.750778
C	3.747381	-0.584292	1.596863
C	4.368208	-0.285726	0.398983
H	-4.647276	-0.233557	0.735755
H	-1.331343	0.307179	-0.563309
H	-4.450537	2.863921	-0.133945
H	-3.970121	2.091218	1.383334
H	-2.775925	2.948975	0.399508
H	-4.981043	-2.028385	-0.917557
H	-4.055078	-1.150934	-2.127038
H	-3.262334	-1.773519	-0.678606
H	-6.599806	-0.172503	-0.805293
H	-6.149579	1.437266	-0.285342
H	-5.722436	0.878331	-1.905889
H	-0.070834	-0.047811	2.425194
H	-1.330982	-2.103090	3.005603
H	0.234430	-2.561383	2.332820
H	-1.216495	-2.681964	1.340634
H	1.906543	-0.941125	2.597599
H	4.097058	0.147265	-1.689256
H	4.332556	-0.736510	2.492615

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	1.721819
Cl2	C21	1.725532
O3	C13	1.414686
O3	C16	1.342443
O4	C12	1.213381
N5	C12	1.345539
N5	C7	1.462041
N5	H23	1.008296
N6	C14	1.149358
C7	C14	1.472199
C7	C9	1.536472
C7	C8	1.555373
C8	C11	1.525321
C8	H22	1.091775
C8	C10	1.524435
C9	H26	1.088796
C9	H24	1.087724
C9	H25	1.087253
C10	H29	1.089459
C10	H28	1.091916
C10	H27	1.090054
C11	H31	1.089108
C11	H32	1.091853
C11	H30	1.090069
C12	C13	1.531724
C13	C15	1.520925
C13	H33	1.096707
C15	H34	1.087627
C15	H35	1.089635
C15	H36	1.090296
C16	C17	1.397532
C16	C18	1.389058
C17	C19	1.381229
C18	C20	1.387260
C18	H37	1.081185
C19	H38	1.080741
C19	C21	1.386582
C20	C21	1.381841
C20	H39	1.080727

Total SCF energy

	Value	Units
Total Energy	-1762.89155443	Eh
Nuclear Repulsion	1945.48344923	Eh
Electronic Energy	-3708.37500366	Eh
One Electron Energy	-6282.62876721	Eh
Two Electron Energy	2574.25376355	Eh
Potential Energy	-3520.78390536	Eh
Kinetic Energy	1757.89235094	Eh
Virial Ratio	2.00284386
Dispersion correction	-0.021278371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.28468	47.18889	-0.09579
y	-3.33208	2.74212	-0.58996
z	9.82513	-8.64233	1.18280
μ [Debye]			3.36848

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89155443	Eh
Final Single Point Energy	-1762.9128328
Nuclear Repulsion	1945.48344923	Eh
Dispersion correction	-0.021278371	Eh

Report data

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