fenoxanil_CONF69_gas

Title:	fenoxanil_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/400016
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_CONF69_gas
Cl	1.098611	-0.710666	-2.075779
Cl	5.931419	0.441084	-0.028783
O	0.249222	-0.776760	0.637099
O	-2.742993	-0.091700	2.358590
N	-2.211963	-0.193535	0.157840
N	-4.412717	2.398148	0.584977
C	-3.524129	0.125916	-0.376727
C	-3.367400	0.323062	-1.911335
C	-4.529526	-0.985012	-0.049020
C	-2.394830	1.446869	-2.266904
C	-4.703152	0.559457	-2.607427
C	-1.935576	-0.271716	1.474485
C	-0.486563	-0.607715	1.836095
C	-4.003635	1.394182	0.203640
C	-0.434489	-1.855439	2.702686
C	1.555676	-0.481969	0.569949
C	2.113581	-0.429167	-0.709922
C	2.381640	-0.232694	1.659101
C	3.452521	-0.148793	-0.900381
C	3.726107	0.055538	1.477727
C	4.257891	0.092843	0.202279
H	-2.957198	-0.625623	-2.280188
H	-1.463609	-0.352158	-0.497281
H	-5.534846	-0.716578	-0.366048
H	-4.234641	-1.901540	-0.561385
H	-4.558961	-1.171972	1.020780
H	-2.764938	2.412390	-1.920116
H	-1.394892	1.307801	-1.856349
H	-2.285111	1.506719	-3.349694
H	-5.197760	1.455182	-2.228295
H	-4.538483	0.705561	-3.674768
H	-5.389433	-0.278942	-2.502220
H	-0.110201	0.259795	2.392446
H	0.585656	-2.089502	3.005735
H	-0.829999	-2.716553	2.163485
H	-1.031769	-1.708527	3.599989
H	1.994020	-0.266130	2.667637
H	3.860225	-0.113331	-1.900670
H	4.354258	0.244993	2.336528

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	1.724810
Cl2	C21	1.724922
O3	C13	1.416879
O3	C16	1.340982
O4	C12	1.210772
N5	H23	1.007164
N5	C7	1.452443
N5	C12	1.347611
N6	C14	1.149223
C7	C8	1.555137
C7	C14	1.474873
C7	C9	1.533746
C8	C10	1.528157
C8	C11	1.524684
C8	H22	1.097416
C9	H26	1.086413
C9	H25	1.090641
C9	H24	1.087765
C10	H29	1.089979
C10	H27	1.090629
C10	H28	1.089849
C11	H30	1.091193
C11	H31	1.089807
C11	H32	1.088560
C12	C13	1.530783
C13	C15	1.520035
C13	H33	1.097155
C15	H34	1.089642
C15	H36	1.087878
C15	H35	1.090267
C16	C17	1.397181
C16	C18	1.389463
C17	C19	1.381175
C18	H37	1.080977
C18	C20	1.386927
C19	C21	1.386675
C19	H38	1.080767
C20	C21	1.382372
C20	H39	1.080743

Total SCF energy

	Value	Units
Total Energy	-1762.89116258	Eh
Nuclear Repulsion	1953.77939997	Eh
Electronic Energy	-3716.67056256	Eh
One Electron Energy	-6299.04428139	Eh
Two Electron Energy	2582.37371883	Eh
Potential Energy	-3520.78381776	Eh
Kinetic Energy	1757.89265518	Eh
Virial Ratio	2.00284347
Dispersion correction	-0.021203101	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.62717	39.49359	0.86642
y	-3.05457	1.66032	-1.39426
z	-0.63415	-0.13779	-0.77193
μ [Debye]			4.61076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1762.89116258	Eh
Final Single Point Energy	-1762.91236569
Nuclear Repulsion	1953.77939997	Eh
Dispersion correction	-0.021203101	Eh

Report data

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