difenoconazole_RR_CONF25_gas

Title:	difenoconazole_RR_CONF25_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210246
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_RR_CONF25_gas
Cl	2.229283	1.154987	-2.076992
Cl	-7.104242	-0.058381	1.351377
O	3.293903	-1.324452	1.532419
O	3.996713	0.000575	-0.106427
O	-2.163971	-1.156555	-1.595296
N	2.441414	2.197730	1.061333
N	1.160836	2.552490	0.911274
N	2.512107	4.070498	-0.036650
C	2.929873	-0.213911	0.756011
C	4.194789	-2.126589	0.775615
C	2.812129	0.975257	1.714827
C	4.434602	-1.282064	-0.485125
C	1.607479	-0.482204	0.037341
C	3.632158	-3.502762	0.491306
C	1.214949	0.094480	-1.167653
C	0.678966	-1.301293	0.679614
C	-0.046682	-0.134880	-1.701640
C	-0.580730	-1.540503	0.169199
C	-0.941883	-0.943912	-1.030315
C	3.232964	3.112891	0.482303
C	1.252546	3.677413	0.246504
C	-3.280788	-0.880924	-0.862641
C	-3.316888	0.111393	0.109196
C	-4.423092	-1.612452	-1.156265
C	-4.497515	0.360978	0.790346
C	-5.602917	-1.355183	-0.479667
C	-5.635302	-0.372115	0.496681
H	5.116818	-2.221397	1.358589
H	3.773852	1.115121	2.210663
H	2.063882	0.758413	2.475393
H	5.483187	-1.223723	-0.775603
H	3.858868	-1.664456	-1.338097
H	3.432308	-4.047281	1.413520
H	4.349456	-4.087834	-0.086784
H	2.705398	-3.444515	-0.080378
H	0.955723	-1.768882	1.614162
H	-0.334518	0.328127	-2.635368
H	-1.274317	-2.179853	0.699249
H	4.308703	3.034436	0.466264
H	0.378347	4.241775	-0.037504
H	-2.436244	0.697235	0.339932
H	-4.386831	-2.380035	-1.917737
H	-4.527763	1.133248	1.546263
H	-6.492711	-1.925083	-0.708045

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	1.726397
Cl2	C27	1.728213
O3	C10	1.423998
O3	C9	1.403078
O4	C12	1.407239
O4	C9	1.388507
O5	C22	1.363831
O5	C19	1.363055
N6	C11	1.434895
N6	C20	1.341397
N6	N7	1.337256
N7	C21	1.309878
N8	C21	1.349513
N8	C20	1.306123
C9	C11	1.532094
C9	C13	1.528788
C10	C12	1.536294
C10	C14	1.513683
C10	H28	1.094982
C11	H29	1.091021
C11	H30	1.088740
C12	H32	1.097841
C12	H31	1.089638
C13	C16	1.394833
C13	C15	1.392356
C14	H34	1.091336
C14	H35	1.090458
C14	H33	1.089458
C15	C17	1.389050
C16	C18	1.380065
C16	H36	1.081024
C17	C19	1.380795
C17	H37	1.081237
C18	C19	1.387511
C18	H38	1.082028
C20	H39	1.078715
C21	H40	1.078605
C22	C23	1.389411
C22	C24	1.387878
C23	C25	1.385690
C23	H41	1.082582
C24	C26	1.384182
C24	H42	1.081822
C25	C27	1.385000
C25	H43	1.081077
C26	C27	1.385903
C26	H44	1.081053

Total SCF energy

	Value	Units
Total Energy	-2044.66553109	Eh
Nuclear Repulsion	2791.95760981	Eh
Electronic Energy	-4836.62314091	Eh
One Electron Energy	-8354.51252540	Eh
Two Electron Energy	3517.88938449	Eh
Potential Energy	-4083.39609919	Eh
Kinetic Energy	2038.73056810	Eh
Virial Ratio	2.00291111
Dispersion correction	-0.026135462	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.10575	-21.91404	1.19170
y	-14.90522	13.16129	-1.74393
z	5.19152	-4.82622	0.36530
μ [Debye]			5.44853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66553109	Eh
Final Single Point Energy	-2044.69166655
Nuclear Repulsion	2791.95760981	Eh
Dispersion correction	-0.026135462	Eh

Report data

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