fenbuconazole_CONF59_gas

Title:	fenbuconazole_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437681
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF59_gas
Cl	5.479761	-0.389494	3.595889
N	-3.258332	0.580869	0.236977
N	-2.800494	1.033628	1.410315
N	-3.886565	2.659725	0.313382
N	-1.556986	-3.378616	-1.730232
C	-1.570425	-0.917774	-0.844109
C	-0.472278	-0.816036	0.234524
C	-2.986832	-0.752662	-0.213067
C	-1.416116	0.083862	-1.981430
C	0.930613	-1.047638	-0.304624
C	2.035510	-0.871583	0.706584
C	-1.550301	-2.288960	-1.363269
C	-1.783383	-0.243740	-3.282956
C	-0.996596	1.384904	-1.714480
C	3.358395	-0.948338	0.273242
C	1.809160	-0.640637	2.057995
C	-1.731196	0.704571	-4.293955
C	-0.944023	2.332072	-2.724866
C	-3.897739	1.570247	-0.407201
C	-1.312075	1.996248	-4.018577
C	4.419159	-0.803222	1.148003
C	2.861852	-0.491950	2.951417
C	-3.200939	2.281647	1.412415
C	4.162856	-0.574380	2.491817
H	-0.702052	-1.551098	1.010494
H	-0.543153	0.156135	0.721450
H	-3.739552	-1.014360	-0.956900
H	-3.098520	-1.434083	0.630351
H	1.116560	-0.369733	-1.141969
H	0.997903	-2.057259	-0.721791
H	-2.106980	-1.249150	-3.522957
H	-0.708470	1.678511	-0.713350
H	3.565075	-1.125818	-0.775697
H	0.801156	-0.569841	2.445181
H	-2.017068	0.427448	-5.299940
H	-0.617849	3.337308	-2.494511
H	-4.342898	1.447146	-1.382832
H	-1.271040	2.736208	-4.806583
H	5.437587	-0.865617	0.790254
H	2.664751	-0.312744	3.999354
H	-2.999472	2.941376	2.241730

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	C24	1.728409
N2	C19	1.342637
N2	N3	1.338405
N2	C8	1.433373
N3	C23	1.310691
N4	C19	1.306265
N4	C23	1.349407
N5	C12	1.149807
C6	C12	1.466316
C6	C8	1.559386
C6	C9	1.523347
C6	C7	1.542636
C7	C10	1.520665
C7	H25	1.093271
C7	H26	1.089604
C8	H27	1.090120
C8	H28	1.090029
C9	C14	1.392828
C9	C13	1.391466
C10	C11	1.508090
C10	H30	1.094482
C10	H29	1.093288
C11	C16	1.389562
C11	C15	1.394167
C13	H31	1.083127
C13	C17	1.387132
C14	C18	1.385919
C14	H32	1.082351
C15	H33	1.083738
C15	C21	1.382565
C16	C22	1.388694
C16	H34	1.082126
C17	C20	1.385614
C17	H35	1.081908
C18	H36	1.081643
C18	C20	1.386336
C19	H37	1.079433
C20	H38	1.081748
C21	C24	1.387046
C21	H39	1.081237
C22	C24	1.382258
C22	H40	1.081266
C23	H41	1.078700

Total SCF energy

	Value	Units
Total Energy	-1413.51239662	Eh
Nuclear Repulsion	2033.70141703	Eh
Electronic Energy	-3447.21381366	Eh
One Electron Energy	-5966.62500142	Eh
Two Electron Energy	2519.41118776	Eh
Potential Energy	-2822.25094362	Eh
Kinetic Energy	1408.73854699	Eh
Virial Ratio	2.00338874
Dispersion correction	-0.022455023	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.43211	13.90956	-0.52255
y	2.55004	-1.96164	0.58840
z	-14.27619	13.41963	-0.85656
μ [Debye]			2.95655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51239662	Eh
Final Single Point Energy	-1413.53485165
Nuclear Repulsion	2033.70141703	Eh
Dispersion correction	-0.022455023	Eh

Report data

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