fenbuconazole_CONF5_water

Title:	fenbuconazole_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465484
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_CONF5_water
Cl	0.169959	-4.920379	0.935201
N	-1.069778	3.252813	-0.544791
N	-1.070188	4.018249	0.554149
N	-3.113766	3.340975	0.236011
N	1.694273	2.335847	1.791278
C	0.756787	1.555867	-0.522764
C	1.967343	1.130939	-1.391317
C	0.140586	2.805025	-1.206027
C	-0.328142	0.493612	-0.371504
C	2.944830	0.141738	-0.753835
C	2.323165	-1.156653	-0.324398
C	1.268941	1.973220	0.784633
C	-0.913692	0.206989	0.856629
C	-0.823980	-0.133643	-1.512572
C	2.118715	-1.443650	1.020556
C	1.891217	-2.082504	-1.270847
C	-1.955499	-0.707042	0.947290
C	-1.865473	-1.043104	-1.422365
C	-2.321153	2.840389	-0.696920
C	-2.433069	-1.338204	-0.189941
C	1.466680	-2.602019	1.419653
C	1.237472	-3.244076	-0.894495
C	-2.310806	4.066833	0.997695
C	1.019461	-3.486939	0.453849
H	2.524595	2.033597	-1.651272
H	1.581987	0.728967	-2.328524
H	0.846053	3.634765	-1.232234
H	-0.134034	2.558298	-2.229521
H	3.446033	0.609988	0.095489
H	3.722173	-0.047329	-1.497346
H	-0.562163	0.683038	1.763240
H	-0.404522	0.083062	-2.486718
H	-0.233121	4.489062	0.889966
H	2.047926	-1.887435	-2.325210
H	-2.390450	-0.922273	1.914328
H	-2.231472	-1.523988	-2.319876
H	-2.620564	2.195441	-1.508036
H	-3.243482	-2.051699	-0.119304
H	1.303571	-2.801125	2.470251
H	0.896145	-3.945695	-1.643656
H	-2.591000	4.643275	1.864656
H	2.454571	-0.744834	1.776941

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	1.734389
N2	C8	1.450079
N2	C19	1.326339
N2	N3	1.339239
N3	H33	1.017408
N3	C23	1.318418
N4	C23	1.323547
N4	C19	1.322566
N5	C12	1.151408
C6	C12	1.464845
C6	C7	1.549320
C6	C8	1.551434
C6	C9	1.525889
C7	C10	1.529831
C7	H25	1.092199
C7	H26	1.090155
C8	H28	1.088040
C8	H27	1.089421
C9	C14	1.393320
C9	C13	1.390443
C10	H30	1.092162
C10	H29	1.091702
C10	C11	1.502233
C11	C16	1.392675
C11	C15	1.390348
C13	H31	1.082654
C13	C17	1.388897
C14	H32	1.082528
C14	C18	1.385628
C15	H42	1.083172
C15	C21	1.387893
C16	H34	1.083647
C16	C22	1.385017
C17	C20	1.385544
C17	H35	1.081975
C18	C20	1.388567
C18	H36	1.082003
C19	H37	1.078663
C20	H38	1.082051
C21	C24	1.384148
C21	H39	1.081667
C22	C24	1.387279
C22	H40	1.081673
C23	H41	1.078154

Solvation input


CPCM Dielectric	-0.13419015Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1413.97461077	Eh
Nuclear Repulsion	2202.08148927	Eh
Electronic Energy	-3616.05610004	Eh
One Electron Energy	-6281.45928965	Eh
Two Electron Energy	2665.40318961	Eh
Potential Energy	-2822.99547578	Eh
Kinetic Energy	1409.02086501	Eh
Virial Ratio	2.00351574

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.39122	-4.48204	-1.09082
y	14.37404	-7.44434	6.92970
z	-9.46933	7.03825	-2.43109
μ [Debye]			18.87118

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97461077	Eh
Dispersion correction	-0.02859295	Eh
Final Single Point Energy	-1414.00320372	Eh
CPCM Dielectric	-0.13419015	Eh
Nuclear Repulsion	2202.08148927	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License