fenbuconazole_CONF45_gas

Title:	fenbuconazole_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465498
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_CONF45_gas
Cl	-5.324641	0.021958	1.634265
N	0.315004	1.491159	-0.886669
N	-0.659682	1.509819	-1.808860
N	0.889419	2.956717	-2.299230
N	0.568786	-1.670745	-2.368065
C	1.267160	-0.648104	-0.067444
C	1.186257	-1.723139	1.051543
C	0.271208	0.510293	0.194461
C	2.679405	-0.073264	-0.140210
C	0.003991	-2.694036	1.007390
C	-1.345619	-2.051624	1.166800
C	0.891043	-1.243274	-1.351239
C	3.449786	-0.129243	-1.296357
C	3.203636	0.565276	0.984907
C	-2.242910	-1.984847	0.105775
C	-1.717834	-1.482539	2.383068
C	4.713551	0.448951	-1.330646
C	4.460746	1.147088	0.947334
C	1.264310	2.356995	-1.172519
C	5.219718	1.094419	-0.215246
C	-3.468555	-1.348804	0.241756
C	-2.936994	-0.844008	2.534906
C	-0.302068	2.405902	-2.665594
C	-3.808286	-0.774618	1.456410
H	1.210063	-1.207740	2.015199
H	2.109595	-2.301698	0.996214
H	-0.757665	0.164183	0.243279
H	0.510226	1.010095	1.131264
H	0.164246	-3.415566	1.812405
H	0.037396	-3.272918	0.082467
H	3.082166	-0.637574	-2.178635
H	2.642079	0.605155	1.911171
H	-1.986541	-2.433735	-0.846193
H	-1.053436	-1.549107	3.237529
H	5.304080	0.382456	-2.234557
H	4.854020	1.630325	1.831642
H	2.160353	2.550749	-0.603654
H	6.204591	1.540320	-0.242373
H	-4.157648	-1.309466	-0.590504
H	-3.217700	-0.416451	3.487640
H	-0.859293	2.684398	-3.544575
H	1.402043	3.680975	-2.782863

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	1.722062
N2	C8	1.460431
N2	N3	1.341938
N2	C19	1.316269
N3	C23	1.290289
N4	H42	1.010561
N4	C19	1.330296
N4	C23	1.362814
N5	C12	1.149137
C6	C9	1.526490
C6	C7	1.553827
C6	C12	1.464179
C6	C8	1.549967
C7	H25	1.093085
C7	H26	1.091029
C7	C10	1.530472
C8	H27	1.086626
C8	H28	1.088362
C9	C14	1.395865
C9	C13	1.390430
C10	H29	1.092857
C10	C11	1.503181
C10	H30	1.091651
C11	C16	1.393452
C11	C15	1.391174
C13	C17	1.390175
C13	H31	1.082571
C14	C18	1.385728
C14	H32	1.083929
C15	H33	1.083268
C15	C21	1.387533
C16	C22	1.384604
C16	H34	1.084417
C17	H35	1.081758
C17	C20	1.384540
C18	H36	1.081750
C18	C20	1.389390
C19	H37	1.078907
C20	H38	1.081452
C21	H39	1.081228
C21	C24	1.385818
C22	H40	1.081343
C22	C24	1.388207
C23	H41	1.077343

Total SCF energy

	Value	Units
Total Energy	-1413.88502900	Eh
Nuclear Repulsion	2129.60270233	Eh
Electronic Energy	-3543.48773133	Eh
One Electron Energy	-6137.46404081	Eh
Two Electron Energy	2593.97630948	Eh
Potential Energy	-2822.95094598	Eh
Kinetic Energy	1409.06591698	Eh
Virial Ratio	2.00342008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	23.79260	-20.65551	3.13709
y	-1.27565	5.13692	3.86127
z	1.04786	-2.34947	-1.30162
μ [Debye]			13.07111

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.885029	Eh
Dispersion correction	-0.02503833	Eh
Final Single Point Energy	-1413.91006733	Eh
Nuclear Repulsion	2129.60270233	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License