fenbuconazole_CONF1_gas

Title:	fenbuconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465486
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_CONF1_gas
Cl	-5.478630	-0.305833	-0.096657
N	-0.056275	1.573648	-0.456532
N	-0.609522	2.417916	0.430890
N	-2.121620	1.610671	-0.908602
N	0.924330	-1.553829	-2.007967
C	1.821140	-0.083441	-0.046182
C	1.247888	-0.547853	1.333683
C	1.387866	1.351122	-0.434459
C	3.351792	-0.045232	-0.031349
C	0.209972	-1.677869	1.338772
C	-1.198455	-1.317388	0.944099
C	1.350479	-0.950541	-1.126556
C	4.124085	-0.671103	-1.000459
C	3.984563	0.672339	0.982752
C	-1.816800	-1.880183	-0.170616
C	-1.959752	-0.479866	1.759642
C	5.509401	-0.586973	-0.951203
C	5.365195	0.758197	1.026869
C	-0.963488	1.069218	-1.266941
C	6.132441	0.126275	0.058296
C	-3.136979	-1.590366	-0.487868
C	-3.282128	-0.189471	1.465604
C	-1.869485	2.426977	0.148230
C	-3.860639	-0.734349	0.327566
H	0.853563	0.320914	1.867551
H	2.094297	-0.896947	1.922821
H	1.775775	2.061700	0.290783
H	1.795309	1.612072	-1.410987
H	0.181498	-2.057205	2.363236
H	0.566931	-2.515206	0.736395
H	3.664965	-1.239764	-1.798917
H	3.406827	1.163273	1.758079
H	-1.268095	-2.567149	-0.801930
H	-1.525766	-0.066593	2.663151
H	6.099048	-1.087863	-1.706781
H	5.842183	1.315482	1.821507
H	-0.800473	0.369222	-2.070957
H	7.211377	0.188870	0.094408
H	-3.603001	-2.046984	-1.351006
H	-3.865867	0.438160	2.126357
H	-2.620084	2.999771	0.666333
H	-3.027058	1.384510	-1.299701

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	1.726698
N2	C19	1.316908
N2	N3	1.344020
N2	C8	1.461352
N3	C23	1.291312
N4	C23	1.358978
N4	C19	1.327723
N4	H42	1.011892
N5	C12	1.149976
C6	C7	1.564712
C6	C9	1.531201
C6	C12	1.463076
C6	C8	1.548049
C7	H26	1.088742
C7	H25	1.093281
C7	C10	1.534351
C8	H28	1.089822
C8	H27	1.086909
C9	C13	1.388281
C9	C14	1.394169
C10	H30	1.091518
C10	H29	1.092810
C10	C11	1.506446
C11	C16	1.395036
C11	C15	1.393441
C13	C17	1.388742
C13	H31	1.082452
C14	C18	1.384002
C14	H32	1.084402
C15	C21	1.388350
C15	H33	1.082385
C16	C22	1.385448
C16	H34	1.084190
C17	C20	1.384193
C17	H35	1.081422
C18	C20	1.387849
C18	H36	1.081450
C19	H37	1.078429
C20	H38	1.081353
C21	C24	1.386139
C21	H39	1.081981
C22	H40	1.082251
C22	C24	1.388055
C23	H41	1.076997

Total SCF energy

	Value	Units
Total Energy	-1413.88425883	Eh
Nuclear Repulsion	2163.85640397	Eh
Electronic Energy	-3577.74066280	Eh
One Electron Energy	-6204.78562669	Eh
Two Electron Energy	2627.04496389	Eh
Potential Energy	-2822.94749054	Eh
Kinetic Energy	1409.06323171	Eh
Virial Ratio	2.00342144

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.38522	-23.58573	-0.20050
y	0.17105	1.87256	2.04362
z	5.26337	-5.39004	-0.12667
μ [Debye]			5.22932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.88425883	Eh
Dispersion correction	-0.02742365	Eh
Final Single Point Energy	-1413.91168248	Eh
Nuclear Repulsion	2163.85640397	Eh

Report data

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