difenoconazole_RS_CONF18_gas

Title:	difenoconazole_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210002
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H17Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
difenoconazole_RS_CONF18_gas
Cl	1.276530	1.867367	2.274822
Cl	-6.764293	-1.057349	0.358591
O	4.000316	-0.423543	-0.486418
O	3.887202	1.044967	1.170830
O	-1.885925	1.510290	-1.621959
N	2.135852	-2.141743	0.929734
N	0.808655	-2.202909	1.081918
N	1.512548	-3.816498	-0.307171
C	3.161308	0.049348	0.529120
C	4.836596	0.647976	-0.909418
C	2.911995	-1.087893	1.524806
C	4.569625	1.734750	0.149711
C	1.843353	0.549087	-0.054369
C	6.272689	0.174272	-0.967457
C	0.934430	1.318517	0.670777
C	1.459683	0.134896	-1.325039
C	-0.304197	1.654827	0.152242
C	0.221503	0.447865	-1.858366
C	-0.659646	1.203789	-1.108465
C	2.537305	-3.107915	0.089793
C	0.479790	-3.221055	0.325621
C	-2.980328	0.874233	-1.115525
C	-4.216071	1.369129	-1.514618
C	-2.909783	-0.221338	-0.263998
C	-5.379774	0.773311	-1.064849
C	-4.080853	-0.812177	0.188022
C	-5.309529	-0.316779	-0.210426
H	4.517390	0.992246	-1.899714
H	2.368855	-0.719544	2.392338
H	3.871834	-1.483545	1.860020
H	5.482695	2.159934	0.568850
H	3.960179	2.550404	-0.255062
H	6.630728	-0.116073	0.021395
H	6.379682	-0.680184	-1.635616
H	6.918312	0.968995	-1.342879
H	2.135267	-0.480015	-1.902440
H	-0.996163	2.248303	0.734787
H	-0.063656	0.095342	-2.840207
H	3.568492	-3.251356	-0.192006
H	-0.541931	-3.554301	0.231544
H	-4.261153	2.221240	-2.179772
H	-1.958654	-0.625699	0.058631
H	-6.340055	1.160052	-1.376392
H	-4.027129	-1.662919	0.853010

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	1.729517
Cl2	C27	1.728746
O3	C10	1.423533
O3	C9	1.399599
O4	C12	1.408611
O4	C9	1.389234
O5	C19	1.364324
O5	C22	1.363364
N6	C11	1.437744
N6	C20	1.341698
N6	N7	1.337293
N7	C21	1.310251
N8	C21	1.349654
N8	C20	1.307592
C9	C11	1.531948
C9	C13	1.525518
C10	C12	1.540813
C10	C14	1.513317
C10	H28	1.095947
C11	H30	1.090963
C11	H29	1.087793
C12	H32	1.095699
C12	H31	1.090943
C13	C15	1.394274
C13	C16	1.390453
C14	H33	1.091018
C14	H35	1.090576
C14	H34	1.089944
C15	C17	1.384261
C16	C18	1.384008
C16	H36	1.080704
C17	C19	1.385338
C17	H37	1.081845
C18	C19	1.382098
C18	H38	1.081480
C20	H39	1.078579
C21	H40	1.078804
C22	C23	1.389697
C22	C24	1.389371
C23	C25	1.382569
C23	H41	1.081922
C24	C26	1.387378
C24	H42	1.082702
C25	C27	1.386820
C25	H43	1.081095
C26	C27	1.383411
C26	H44	1.081137

Total SCF energy

	Value	Units
Total Energy	-2044.66836261	Eh
Nuclear Repulsion	2797.66373755	Eh
Electronic Energy	-4842.33210016	Eh
One Electron Energy	-8365.64899142	Eh
Two Electron Energy	3523.31689126	Eh
Potential Energy	-4083.38822273	Eh
Kinetic Energy	2038.71986011	Eh
Virial Ratio	2.00291776
Dispersion correction	-0.026263706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.35020	-30.46655	1.88365
y	-0.42493	1.43501	1.01008
z	-10.47678	9.95177	-0.52501
μ [Debye]			5.59429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66836261	Eh
Final Single Point Energy	-2044.69462632
Nuclear Repulsion	2797.66373755	Eh
Dispersion correction	-0.026263706	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License