fenbuconazole_CONF95_water

Title:	fenbuconazole_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466563
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_CONF95_water
Cl	-4.595551	-4.582375	2.678868
N	1.275052	3.116375	-0.807161
N	0.961493	3.654340	-2.002033
N	2.919658	4.332429	-1.332667
N	0.171302	0.497268	-3.210221
C	0.729018	0.698683	-0.662599
C	-0.185722	-0.313156	0.072564
C	0.409338	2.133925	-0.185299
C	2.202193	0.393985	-0.402466
C	-1.683707	-0.178163	-0.208854
C	-2.440358	-1.264952	0.500977
C	0.433468	0.597341	-2.093744
C	3.125883	0.255770	-1.432636
C	2.651168	0.315009	0.916142
C	-2.511247	-2.546400	-0.040035
C	-3.050728	-1.031090	1.728963
C	4.468723	0.033022	-1.153249
C	3.991618	0.098690	1.193174
C	2.461396	3.511501	-0.399132
C	4.907050	-0.043917	0.158524
C	-3.170561	-3.571064	0.620485
C	-3.716363	-2.043133	2.405981
C	1.976193	4.397605	-2.304918
C	-3.768027	-3.307666	1.843431
H	-0.011616	-0.206237	1.144205
H	0.148631	-1.314356	-0.205797
H	-0.614837	2.420976	-0.410204
H	0.551430	2.192434	0.892235
H	-1.875006	-0.245206	-1.282200
H	-2.052140	0.794058	0.122321
H	2.816607	0.317668	-2.467969
H	1.961187	0.437664	1.741702
H	-2.046777	-2.751889	-0.997263
H	-3.011749	-0.041974	2.168999
H	5.169871	-0.075661	-1.970040
H	4.320696	0.045316	2.222478
H	2.956469	3.242751	0.520804
H	5.953614	-0.211429	0.375834
H	-3.218825	-4.559639	0.184198
H	-4.187922	-1.842502	3.358594
H	2.071481	4.994840	-3.196033
H	3.810293	4.818142	-1.311443

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	1.734253
N2	C19	1.315304
N2	N3	1.347384
N2	C8	1.449614
N3	C23	1.293754
N4	H42	1.014691
N4	C23	1.356336
N4	C19	1.324921
N5	C12	1.151202
C6	C9	1.526681
C6	C8	1.545940
C6	C12	1.464854
C6	C7	1.549526
C7	H25	1.090944
C7	C10	1.530156
C7	H26	1.091640
C8	H28	1.088436
C8	H27	1.087159
C9	C13	1.390524
C9	C14	1.395186
C10	H29	1.092319
C10	H30	1.091162
C10	C11	1.502495
C11	C16	1.391112
C11	C15	1.392777
C13	C17	1.389566
C13	H31	1.082311
C14	H32	1.082898
C14	C18	1.385766
C15	C21	1.385972
C15	H33	1.083625
C16	H34	1.083283
C16	C22	1.387679
C17	C20	1.385207
C17	H35	1.081928
C18	C20	1.388832
C18	H36	1.081946
C19	H37	1.078706
C20	H38	1.081934
C21	C24	1.386341
C21	H39	1.081645
C22	C24	1.384982
C22	H40	1.081708
C23	H41	1.076966

Solvation input


CPCM Dielectric	-0.13803348Eh
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	-1413.98894873	Eh
Nuclear Repulsion	2025.99827336	Eh
Electronic Energy	-3439.98722209	Eh
One Electron Energy	-5930.22709254	Eh
Two Electron Energy	2490.23987045	Eh
Potential Energy	-2822.99085891	Eh
Kinetic Energy	1409.00191018	Eh
Virial Ratio	2.00353941

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	17.84862	-11.78298	6.06564
y	14.39190	-6.46095	7.93094
z	-2.78157	3.09525	0.31367
μ [Debye]			25.39130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.98894873	Eh
Dispersion correction	-0.02233664	Eh
Final Single Point Energy	-1414.01128537	Eh
CPCM Dielectric	-0.13803348	Eh
Nuclear Repulsion	2025.99827336	Eh

Report data

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