fenbuconazole_CONF65_water

Title:	fenbuconazole_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465485
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_CONF65_water
Cl	5.843550	-3.569020	-1.288782
N	-1.815054	3.284583	0.333510
N	-2.981090	3.229512	-0.321839
N	-3.274883	4.499004	1.420948
N	-0.788700	1.211426	3.091883
C	-0.719053	1.051203	0.483482
C	0.601904	0.350001	0.091067
C	-0.642407	2.509509	-0.024573
C	-1.929161	0.323946	-0.088162
C	0.665592	-1.108353	0.536817
C	1.951090	-1.744797	0.094302
C	-0.784267	1.115710	1.944596
C	-2.022310	0.172263	-1.471654
C	-2.935623	-0.198015	0.715344
C	3.084335	-1.700895	0.900674
C	2.047415	-2.360016	-1.150724
C	-3.105654	-0.482040	-2.036236
C	-4.017412	-0.859804	0.147899
C	-2.030275	4.053892	1.391043
C	-4.107561	-1.002449	-1.227234
C	4.284758	-2.257677	0.484983
C	3.238607	-2.921754	-1.585271
C	-3.841200	3.970946	0.347766
C	4.349720	-2.864912	-0.759020
H	1.435774	0.910396	0.520088
H	0.702705	0.413399	-0.994350
H	0.212089	3.023187	0.411715
H	-0.528456	2.527857	-1.107009
H	-0.178292	-1.660517	0.118957
H	0.580758	-1.169845	1.624482
H	-1.251350	0.566984	-2.122623
H	-2.891821	-0.099641	1.792463
H	-3.093705	2.703617	-1.185465
H	1.177554	-2.408669	-1.794888
H	-3.164318	-0.586744	-3.111449
H	-4.789659	-1.263010	0.789521
H	-1.254494	4.279901	2.105376
H	-4.950872	-1.517037	-1.668222
H	5.154473	-2.218723	1.126803
H	3.294491	-3.400430	-2.553672
H	-4.860580	4.106085	0.024562
H	3.032542	-1.228601	1.874321

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	1.734343
N2	C19	1.325342
N2	N3	1.338714
N2	C8	1.450539
N3	H33	1.017397
N3	C23	1.318288
N4	C19	1.322145
N4	C23	1.323359
N5	C12	1.151281
C6	C7	1.546157
C6	C8	1.546173
C6	C12	1.463990
C6	C9	1.523168
C7	H26	1.091930
C7	H25	1.092447
C7	C10	1.526285
C8	H27	1.088290
C8	H28	1.088572
C9	C14	1.389615
C9	C13	1.394896
C10	H29	1.091619
C10	H30	1.092700
C10	C11	1.501128
C11	C15	1.391549
C11	C16	1.392071
C13	H31	1.083487
C13	C17	1.385821
C14	H32	1.082489
C14	C18	1.389326
C15	C21	1.387019
C15	H42	1.083389
C16	C22	1.386838
C16	H34	1.083500
C17	H35	1.081891
C17	C20	1.388930
C18	H36	1.081952
C18	C20	1.385448
C19	H37	1.078512
C20	H38	1.081871
C21	C24	1.385820
C21	H39	1.081598
C22	C24	1.385819
C22	H40	1.081690
C23	H41	1.077896

Solvation input


CPCM Dielectric	-0.13695108Eh
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	-1413.97864754	Eh
Nuclear Repulsion	2036.58169322	Eh
Electronic Energy	-3450.56034077	Eh
One Electron Energy	-5949.70149285	Eh
Two Electron Energy	2499.14115209	Eh
Potential Energy	-2822.99073735	Eh
Kinetic Energy	1409.01208980	Eh
Virial Ratio	2.00352485

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-18.59000	13.79283	-4.79716
y	7.64181	-2.22058	5.42123
z	-2.09338	-0.29873	-2.39211
μ [Debye]			19.37855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.97864754	Eh
Dispersion correction	-0.0230176	Eh
Final Single Point Energy	-1414.00166515	Eh
CPCM Dielectric	-0.13695108	Eh
Nuclear Repulsion	2036.58169322	Eh

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