fenbuconazole_CONF47_gas

Title:	fenbuconazole_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437683
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_CONF47_gas
Cl	6.325979	-1.238568	2.671996
N	-3.513016	1.217645	0.416618
N	-4.516203	0.430603	0.819950
N	-5.237294	1.893749	-0.718380
N	-2.399620	-2.336253	0.115324
C	-1.342570	0.052461	0.020423
C	0.060562	-0.084459	0.650864
C	-2.179435	1.014647	0.901714
C	-1.296737	0.592046	-1.402161
C	1.004367	-1.002948	-0.123233
C	2.344704	-1.084069	0.550169
C	-1.962659	-1.274703	0.058885
C	-0.543113	1.732755	-1.673754
C	-2.050830	0.033530	-2.425990
C	2.592528	-2.034317	1.535220
C	3.356875	-0.183272	0.236485
C	-0.540916	2.297317	-2.938628
C	-2.050451	0.599732	-3.693442
C	-3.961991	2.082125	-0.509928
C	-1.297454	1.731601	-3.955176
C	3.811246	-2.089240	2.192169
C	4.582074	-0.222147	0.882701
C	-5.527765	0.871445	0.115942
C	4.801231	-1.178096	1.861332
H	-0.051732	-0.454278	1.673633
H	0.508120	0.908779	0.739172
H	-2.248738	0.630913	1.918867
H	-1.667321	1.976911	0.939428
H	1.120859	-0.635614	-1.145129
H	0.564925	-2.000142	-0.200153
H	0.051991	2.196595	-0.896343
H	-2.653156	-0.846737	-2.242603
H	1.822903	-2.752793	1.791996
H	3.191987	0.560136	-0.534931
H	0.053249	3.181187	-3.129535
H	-2.648988	0.152071	-4.475255
H	-3.330776	2.811846	-0.994332
H	-1.299350	2.172588	-4.942875
H	3.991676	-2.837428	2.951581
H	5.362020	0.480663	0.624144
H	-6.513946	0.445283	0.210516

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	1.727915
N2	C19	1.344393
N2	C8	1.433515
N2	N3	1.337347
N3	C23	1.308903
N4	C19	1.305885
N4	C23	1.351137
N5	C12	1.149351
C6	C12	1.465385
C6	C9	1.522169
C6	C8	1.550103
C6	C7	1.544339
C7	H25	1.093358
C7	H26	1.092990
C7	C10	1.527618
C8	H27	1.089337
C8	H28	1.090704
C9	C13	1.393890
C9	C14	1.388820
C10	H29	1.092143
C10	H30	1.092438
C10	C11	1.502183
C11	C15	1.390940
C11	C16	1.390799
C13	C17	1.385150
C13	H31	1.083358
C14	C18	1.388171
C14	H32	1.082265
C15	H33	1.083727
C15	C21	1.385594
C16	C22	1.385720
C16	H34	1.083940
C17	H35	1.081991
C17	C20	1.387715
C18	H36	1.081609
C18	C20	1.384426
C19	H37	1.079617
C20	H38	1.081676
C21	C24	1.385535
C21	H39	1.081225
C22	H40	1.081254
C22	C24	1.385492
C23	H41	1.078476

Total SCF energy

	Value	Units
Total Energy	-1413.51186371	Eh
Nuclear Repulsion	2013.09503104	Eh
Electronic Energy	-3426.60689475	Eh
One Electron Energy	-5925.40276328	Eh
Two Electron Energy	2498.79586854	Eh
Potential Energy	-2822.26194628	Eh
Kinetic Energy	1408.75008258	Eh
Virial Ratio	2.00338015
Dispersion correction	-0.022340283	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.03338	13.14122	1.10784
y	7.23273	-5.84803	1.38470
z	-10.95468	10.41789	-0.53679
μ [Debye]			4.70942

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51186371	Eh
Final Single Point Energy	-1413.53420399
Nuclear Repulsion	2013.09503104	Eh
Dispersion correction	-0.022340283	Eh

Report data

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