difenoconazole_RR_CONF65_gas

Title:	difenoconazole_RR_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438546
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RR_CONF65_gas
Cl	0.016054	2.076360	-0.040390
Cl	-7.422595	-0.667970	-1.866556
O	3.560047	-0.705576	0.282973
O	2.651274	1.029377	-0.820465
O	-2.512916	-2.201218	0.927823
N	4.051571	1.932321	1.418880
N	5.268657	1.461608	1.706808
N	5.416674	3.486609	0.750946
C	2.571590	0.276485	0.355704
C	4.106844	-0.742304	-1.024041
C	2.865144	1.144126	1.594871
C	3.826282	0.671170	-1.518952
C	1.185258	-0.340721	0.483313
C	3.476163	-1.826111	-1.879573
C	0.005113	0.380926	0.316476
C	1.057697	-1.685663	0.817643
C	-1.242812	-0.209122	0.446183
C	-0.173373	-2.300892	0.945428
C	-1.328973	-1.560059	0.751443
C	4.159024	3.138514	0.841167
C	6.053594	2.426988	1.295242
C	-3.627314	-1.798617	0.249695
C	-4.806375	-1.672244	0.966991
C	-3.615080	-1.581119	-1.122171
C	-5.980045	-1.330966	0.314456
C	-4.785612	-1.228238	-1.772028
C	-5.964028	-1.104235	-1.051980
H	5.178591	-0.923463	-0.918135
H	2.994215	0.504133	2.466674
H	2.032064	1.817758	1.791682
H	4.651775	1.354564	-1.292675
H	3.622360	0.719953	-2.590009
H	3.571438	-2.802949	-1.405727
H	3.977413	-1.879099	-2.847205
H	2.417141	-1.635851	-2.059341
H	1.952030	-2.272196	0.971019
H	-2.132491	0.391575	0.313867
H	-0.241775	-3.350551	1.196934
H	3.305044	3.709416	0.511002
H	7.125907	2.369594	1.397697
H	-4.806553	-1.849040	2.034247
H	-2.699456	-1.688343	-1.689308
H	-6.901519	-1.235798	0.871621
H	-4.780369	-1.057897	-2.839584

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	C15	1.732619
Cl2	C27	1.726638
O3	C10	1.417258
O3	C9	1.395271
O4	C9	1.398774
O4	C12	1.413096
O5	C19	1.357909
O5	C22	1.365221
N6	N7	1.336328
N6	C11	1.435212
N6	C20	1.341715
N7	C21	1.310523
N8	C21	1.350823
N8	C20	1.308049
C9	C11	1.540944
C9	C13	1.522874
C10	H28	1.092097
C10	C12	1.523667
C10	C14	1.518002
C11	H30	1.089283
C11	H29	1.089170
C12	H32	1.091388
C12	H31	1.095293
C13	C15	1.393324
C13	C16	1.391732
C14	H33	1.089871
C14	H35	1.090891
C14	H34	1.091041
C15	C17	1.386469
C16	H36	1.080452
C16	C18	1.382161
C17	H37	1.081607
C17	C19	1.387674
C18	H38	1.081535
C18	C19	1.386317
C20	H39	1.078990
C21	H40	1.078724
C22	C24	1.389054
C22	C23	1.385882
C23	C25	1.385559
C23	H41	1.081800
C24	H42	1.082363
C24	C26	1.384552
C25	H43	1.081020
C25	C27	1.385211
C26	H44	1.081073
C26	C27	1.386546

Total SCF energy

	Value	Units
Total Energy	-2044.66818132	Eh
Nuclear Repulsion	2719.71247429	Eh
Electronic Energy	-4764.38065562	Eh
One Electron Energy	-8209.44693299	Eh
Two Electron Energy	3445.06627737	Eh
Potential Energy	-4083.37979065	Eh
Kinetic Energy	2038.71160933	Eh
Virial Ratio	2.00292173
Dispersion correction	-0.025025721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.28948	-28.76846	-0.47897
y	-9.09890	7.99988	-1.09902
z	-1.27899	0.94274	-0.33625
μ [Debye]			3.16484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66818132	Eh
Final Single Point Energy	-2044.69320705
Nuclear Repulsion	2719.71247429	Eh
Dispersion correction	-0.025025721	Eh

Report data

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