fenbuconazole_CONF7_gas

Title:	fenbuconazole_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209250
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_CONF7_gas
Cl	5.460697	0.379868	0.406873
N	-3.777569	0.878184	0.313136
N	-3.978284	1.290685	1.571098
N	-5.798844	0.239904	0.791683
N	-2.553386	-2.183781	-1.179028
C	-1.475010	-0.015791	-0.192162
C	-1.177754	-0.289602	1.299426
C	-2.528237	1.115008	-0.354115
C	-0.255423	0.416255	-1.000991
C	-0.162022	-1.401608	1.585600
C	1.269550	-1.023188	1.322840
C	-2.059446	-1.235248	-0.755578
C	0.551400	1.443221	-0.517062
C	0.055607	-0.151707	-2.229858
C	1.919691	-0.120317	2.158418
C	1.965616	-1.521896	0.228983
C	1.662248	1.864766	-1.225568
C	1.164622	0.277637	-2.946363
C	-4.877673	0.250036	-0.134804
C	1.975979	1.280010	-2.444140
C	3.209648	0.308245	1.893376
C	3.254208	-1.101893	-0.056610
C	-5.200418	0.886219	1.813998
C	3.865271	-0.177860	0.773771
H	-2.118096	-0.550769	1.785964
H	-0.857677	0.643444	1.768748
H	-2.112383	2.039670	0.042840
H	-2.718672	1.268410	-1.416812
H	-0.426785	-2.300903	1.023847
H	-0.272584	-1.670740	2.639006
H	0.336651	1.906878	0.437219
H	-0.554393	-0.947969	-2.637037
H	1.408610	0.266469	3.032997
H	1.487455	-2.234673	-0.431087
H	2.291156	2.644566	-0.817941
H	1.393964	-0.182548	-3.898354
H	-4.953701	-0.178040	-1.122591
H	2.848311	1.605536	-2.994759
H	3.700712	1.014086	2.549128
H	3.773593	-1.482610	-0.924826
H	-5.681838	1.069044	2.761775

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	1.729468
N2	C8	1.436015
N2	C19	1.343670
N2	N3	1.338997
N3	C23	1.310040
N4	C23	1.349431
N4	C19	1.306536
N5	C12	1.150218
C6	C8	1.553777
C6	C7	1.545370
C6	C9	1.525864
C6	C12	1.464950
C7	C10	1.533025
C7	H26	1.092377
C7	H25	1.090491
C8	H28	1.090469
C8	H27	1.088810
C9	C13	1.392771
C9	C14	1.389041
C10	C11	1.503876
C10	H29	1.092885
C10	H30	1.092850
C11	C15	1.391420
C11	C16	1.389151
C13	C17	1.383353
C13	H31	1.082473
C14	C18	1.388391
C14	H32	1.082556
C15	C21	1.384883
C15	H33	1.084295
C16	C22	1.385076
C16	H34	1.082766
C17	C20	1.387546
C17	H35	1.081560
C18	C20	1.383936
C18	H36	1.081968
C19	H37	1.079237
C20	H38	1.081717
C21	C24	1.385516
C21	H39	1.081372
C22	C24	1.384474
C22	H40	1.080974
C23	H41	1.078643

Total SCF energy

	Value	Units
Total Energy	-1413.51066515	Eh
Nuclear Repulsion	2123.26238422	Eh
Electronic Energy	-3536.77304936	Eh
One Electron Energy	-6145.93938898	Eh
Two Electron Energy	2609.16633962	Eh
Potential Energy	-2822.26817480	Eh
Kinetic Energy	1408.75750966	Eh
Virial Ratio	2.00337401
Dispersion correction	-0.026378231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87074	10.83671	0.96597
y	0.95364	-0.02060	0.93305
z	-0.05942	-0.12046	-0.17988
μ [Debye]			3.44414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.51066515	Eh
Final Single Point Energy	-1413.53704338
Nuclear Repulsion	2123.26238422	Eh
Dispersion correction	-0.026378231	Eh

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