fenbuconazole_CONF8_gas

Title:	fenbuconazole_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209249
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17ClN4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
fenbuconazole_CONF8_gas
Cl	5.470075	0.319647	0.279661
N	-3.760395	0.926630	0.327473
N	-3.922357	1.395817	1.571196
N	-5.778261	0.342696	0.883741
N	-2.635366	-2.224660	-1.039963
C	-1.488838	-0.034754	-0.187517
C	-1.159150	-0.242454	1.308268
C	-2.522867	1.109053	-0.378121
C	-0.279103	0.328192	-1.043422
C	-0.149730	-1.352945	1.621917
C	1.281165	-0.999765	1.322055
C	-2.111986	-1.267797	-0.675246
C	0.556961	1.363334	-0.632257
C	-0.000891	-0.316840	-2.241718
C	1.957191	-1.557013	0.243936
C	1.951006	-0.063916	2.104091
C	1.666270	1.716363	-1.379698
C	1.106128	0.044142	-2.997918
C	-4.881001	0.297514	-0.064863
C	1.948162	1.053831	-2.565906
C	3.244745	-1.162720	-0.079976
C	3.240645	0.339534	1.800509
C	-5.143547	1.021556	1.862160
C	3.875600	-0.205553	0.696283
H	-2.090640	-0.467916	1.828436
H	-0.816818	0.707462	1.725603
H	-2.080842	2.042066	-0.032252
H	-2.734939	1.218498	-1.442154
H	-0.431311	-2.270186	1.098518
H	-0.245823	-1.580959	2.686374
H	0.367698	1.887245	0.295999
H	-0.635084	-1.120982	-2.592643
H	1.462876	-2.295648	-0.374498
H	1.456026	0.369591	2.965985
H	2.319787	2.502870	-1.027474
H	1.310091	-0.476023	-3.924475
H	-4.989210	-0.171002	-1.031054
H	2.819922	1.324886	-3.146156
H	3.747944	-1.588877	-0.936555
H	3.747077	1.071552	2.414586
H	-5.597457	1.252641	2.812982

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	1.729670
N2	C8	1.436181
N2	C19	1.343679
N2	N3	1.339110
N3	C23	1.309976
N4	C23	1.349450
N4	C19	1.306509
N5	C12	1.150014
C6	C8	1.553654
C6	C7	1.545706
C6	C9	1.525700
C6	C12	1.465124
C7	C10	1.533132
C7	H26	1.092566
C7	H25	1.090450
C8	H28	1.090467
C8	H27	1.088818
C9	C13	1.392688
C9	C14	1.389022
C10	C11	1.504033
C10	H29	1.092962
C10	H30	1.092837
C11	C16	1.391431
C11	C15	1.389200
C13	C17	1.383425
C13	H31	1.082572
C14	C18	1.388394
C14	H32	1.082586
C15	C21	1.384984
C15	H33	1.082769
C16	C22	1.384956
C16	H34	1.084341
C17	C20	1.387624
C17	H35	1.081545
C18	C20	1.383881
C18	H36	1.081980
C19	H37	1.079232
C20	H38	1.081724
C21	C24	1.384458
C21	H39	1.080993
C22	C24	1.385497
C22	H40	1.081395
C23	H41	1.078655

Total SCF energy

	Value	Units
Total Energy	-1413.51081789	Eh
Nuclear Repulsion	2123.68899211	Eh
Electronic Energy	-3537.19980999	Eh
One Electron Energy	-6146.78931549	Eh
Two Electron Energy	2609.58950550	Eh
Potential Energy	-2822.26905883	Eh
Kinetic Energy	1408.75824095	Eh
Virial Ratio	2.00337359
Dispersion correction	-0.026418568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.81171	10.79395	0.98224
y	0.92807	-0.03154	0.89653
z	-0.00310	-0.25008	-0.25318
μ [Debye]			3.44099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51081789	Eh
Final Single Point Energy	-1413.53723645
Nuclear Repulsion	2123.68899211	Eh
Dispersion correction	-0.026418568	Eh

Report data

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