fenbuconazole_CONF22_gas

Title:	fenbuconazole_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466523
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
fenbuconazole_CONF22_gas
Cl	-3.748515	-3.631616	-0.915053
N	0.255299	3.234733	-0.478959
N	-0.138216	4.008909	0.544650
N	-1.477113	4.239873	-1.156275
N	-0.877622	0.347200	-1.565950
C	0.995768	0.909518	0.156298
C	0.453078	0.951315	1.601997
C	1.390186	2.328975	-0.346272
C	2.253908	0.059678	0.028615
C	0.237517	-0.424149	2.235792
C	-0.759930	-1.264850	1.489665
C	-0.054889	0.478602	-0.771511
C	2.366972	-0.948974	-0.920172
C	3.333986	0.325229	0.867763
C	-0.360627	-2.373599	0.752763
C	-2.110397	-0.926254	1.493726
C	3.539580	-1.684587	-1.022661
C	4.504715	-0.407108	0.760685
C	-0.548148	3.358333	-1.512953
C	4.610312	-1.415740	-0.186068
C	-1.272217	-3.108342	0.010342
C	-3.033070	-1.648083	0.759673
C	-1.195020	4.618956	0.121517
C	-2.605396	-2.733972	0.008787
H	-0.485733	1.509873	1.620973
H	1.155845	1.523095	2.212303
H	2.087890	2.797575	0.344153
H	1.871284	2.253126	-1.320661
H	-0.101006	-0.260006	3.261601
H	1.191489	-0.948193	2.311399
H	1.540562	-1.182499	-1.579743
H	3.272690	1.097663	1.625708
H	0.679993	-2.674648	0.756927
H	-2.455709	-0.087258	2.087716
H	3.611407	-2.471655	-1.760977
H	5.332772	-0.191843	1.422188
H	-0.474181	2.845197	-2.458226
H	5.522651	-1.990507	-0.267485
H	-0.948746	-3.969467	-0.557884
H	-4.080203	-1.379500	0.775172
H	-1.773187	5.330449	0.687819
H	-2.246469	4.553349	-1.732674

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.722198
N2	C8	1.458071
N2	N3	1.342378
N2	C19	1.315275
N3	C23	1.291524
N4	H42	1.011144
N4	C19	1.329401
N4	C23	1.362363
N5	C12	1.151212
C6	C9	1.523630
C6	C8	1.556599
C6	C7	1.544767
C6	C12	1.466424
C7	C10	1.529727
C7	H26	1.092377
C7	H25	1.092572
C8	H27	1.087687
C8	H28	1.089331
C9	C14	1.393289
C9	C13	1.389374
C10	H30	1.091055
C10	C11	1.502792
C10	H29	1.092623
C11	C16	1.392273
C11	C15	1.389889
C13	C17	1.388035
C13	H31	1.082830
C14	H32	1.083924
C14	C18	1.385059
C15	C21	1.386374
C15	H33	1.083300
C16	H34	1.084426
C16	C22	1.382460
C17	C20	1.385147
C17	H35	1.081548
C18	C20	1.387383
C18	H36	1.081482
C19	H37	1.078110
C20	H38	1.081364
C21	H39	1.081226
C21	C24	1.384746
C22	H40	1.081140
C22	C24	1.387764
C23	H41	1.077589

Total SCF energy

	Value	Units
Total Energy	-1413.88294874	Eh
Nuclear Repulsion	2132.10408541	Eh
Electronic Energy	-3545.98703415	Eh
One Electron Energy	-6143.46495846	Eh
Two Electron Energy	2597.47792431	Eh
Potential Energy	-2822.95643837	Eh
Kinetic Energy	1409.07348963	Eh
Virial Ratio	2.00341321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	18.30375	-17.74330	0.56045
y	11.42107	-5.47026	5.95081
z	7.98758	-8.73963	-0.75206
μ [Debye]			15.31249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88294874	Eh
Dispersion correction	-0.0249428	Eh
Final Single Point Energy	-1413.90789153	Eh
Nuclear Repulsion	2132.10408541	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License