fenbuconazole_CONF1_gas

Title:	fenbuconazole_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209276
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_CONF1_gas
Cl	4.739850	1.240335	0.379662
N	-3.309819	0.585211	0.115594
N	-3.538328	0.772483	1.420891
N	-3.497722	2.738204	0.342575
N	-1.582265	-3.536433	-1.466092
C	-1.614275	-1.223939	-0.243244
C	-1.320070	-1.512606	1.248366
C	-3.079385	-0.721412	-0.426452
C	-0.666243	-0.232905	-0.909538
C	-0.011122	-2.252421	1.548824
C	1.230342	-1.445436	1.291587
C	-1.577858	-2.512869	-0.941957
C	-0.254608	-0.404790	-2.226878
C	-0.249092	0.905069	-0.224921
C	1.636808	-0.470485	2.196381
C	1.965074	-1.604487	0.122662
C	0.581018	0.520849	-2.834930
C	0.589777	1.825772	-0.829301
C	-3.282155	1.772485	-0.510715
C	1.013421	1.635346	-2.135780
C	2.719979	0.351424	1.932021
C	3.046281	-0.787940	-0.163441
C	-3.645181	2.075825	1.509013
C	3.410644	0.194894	0.741407
H	-2.147626	-2.115848	1.629494
H	-1.363002	-0.579365	1.808905
H	-3.310081	-0.687675	-1.491421
H	-3.773189	-1.417193	0.045643
H	0.023851	-3.188982	0.987175
H	-0.045047	-2.538777	2.602890
H	-0.563433	-1.277925	-2.788390
H	-0.554926	1.078201	0.797836
H	1.092652	-0.338648	3.124850
H	1.676727	-2.364394	-0.593511
H	0.899275	0.361135	-3.856654
H	0.918105	2.691766	-0.270950
H	-3.099710	1.876023	-1.569425
H	1.676290	2.351097	-2.603094
H	3.022419	1.108543	2.642385
H	3.594043	-0.908824	-1.087419
H	-3.846807	2.566774	2.448146

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	1.729334
N2	C8	1.433240
N2	C19	1.342627
N2	N3	1.338315
N3	C23	1.310681
N4	C23	1.349469
N4	C19	1.306593
N5	C12	1.149965
C6	C8	1.559694
C6	C7	1.547509
C6	C9	1.524749
C6	C12	1.466583
C7	C10	1.533280
C7	H25	1.092707
C7	H26	1.089489
C8	H27	1.090192
C8	H28	1.090114
C9	C14	1.392013
C9	C13	1.390817
C10	C11	1.502873
C10	H30	1.092797
C10	H29	1.092620
C11	C15	1.390826
C11	C16	1.389789
C13	C17	1.387374
C13	H31	1.083067
C14	C18	1.384439
C14	H32	1.081453
C15	C21	1.385164
C15	H33	1.084224
C16	C22	1.384779
C16	H34	1.083285
C17	C20	1.384878
C17	H35	1.081996
C18	C20	1.386587
C18	H36	1.081435
C19	H37	1.079293
C20	H38	1.081701
C21	C24	1.385309
C21	H39	1.081349
C22	C24	1.384728
C22	H40	1.080922
C23	H41	1.078728

Total SCF energy

	Value	Units
Total Energy	-1413.50984928	Eh
Nuclear Repulsion	2179.28605395	Eh
Electronic Energy	-3592.79590323	Eh
One Electron Energy	-6258.12318687	Eh
Two Electron Energy	2665.32728364	Eh
Potential Energy	-2822.26916130	Eh
Kinetic Energy	1408.75931203	Eh
Virial Ratio	2.00337214
Dispersion correction	-0.028006988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.91471	11.75360	-0.16112
y	-4.91061	5.10961	0.19900
z	0.73745	-0.67919	0.05827
μ [Debye]			0.66745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1413.50984928	Eh
Final Single Point Energy	-1413.53785626
Nuclear Repulsion	2179.28605395	Eh
Dispersion correction	-0.028006988	Eh

Report data

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