difenoconazole_RS_CONF3_gas

Title:	difenoconazole_RS_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/209996
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_CONF3_gas
Cl	2.025937	1.722367	2.744401
Cl	-6.741048	-1.432083	-1.437838
O	3.552227	-0.248312	-1.013165
O	4.074809	1.040690	0.719739
O	-2.240182	1.954226	0.162333
N	2.228753	-2.099154	0.806506
N	1.062890	-2.188043	1.454064
N	1.105413	-3.610148	-0.278870
C	3.136510	0.116703	0.275671
C	4.315266	0.818559	-1.567637
C	3.211825	-1.118184	1.178926
C	4.392293	1.823171	-0.407123
C	1.719132	0.678794	0.236128
C	5.661347	0.296201	-2.023123
C	1.143744	1.371043	1.298923
C	0.908693	0.421112	-0.865626
C	-0.178432	1.784076	1.266977
C	-0.411576	0.825759	-0.923842
C	-0.955229	1.505615	0.155873
C	2.233358	-2.949803	-0.231224
C	0.424567	-3.106018	0.771886
C	-3.246262	1.117960	-0.223271
C	-4.348024	1.698165	-0.834971
C	-3.221444	-0.249758	0.020239
C	-5.428351	0.914567	-1.203391
C	-4.299239	-1.033198	-0.358920
C	-5.398378	-0.450720	-0.968932
H	3.774137	1.248419	-2.417252
H	3.027550	-0.842146	2.214682
H	4.211111	-1.550398	1.108053
H	5.386981	2.247710	-0.267863
H	3.677274	2.643668	-0.535700
H	6.230701	1.087726	-2.511631
H	6.246293	-0.071061	-1.178722
H	5.545823	-0.517072	-2.739261
H	1.319885	-0.125244	-1.702296
H	-0.608392	2.311427	2.107301
H	-1.009026	0.603953	-1.798114
H	3.066894	-3.050156	-0.908132
H	-0.565532	-3.433578	1.048090
H	-4.359957	2.764572	-1.016614
H	-2.370809	-0.712257	0.504568
H	-6.287739	1.366675	-1.678490
H	-4.282120	-2.097843	-0.172003

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	1.729480
Cl2	C27	1.727920
O3	C10	1.424037
O3	C9	1.402553
O4	C12	1.408151
O4	C9	1.389731
O5	C22	1.363902
O5	C19	1.361028
N6	C11	1.437856
N6	C20	1.341830
N6	N7	1.336589
N7	C21	1.309771
N8	C21	1.349736
N8	C20	1.307894
C9	C11	1.531825
C9	C13	1.525277
C10	C12	1.536871
C10	C14	1.514021
C10	H28	1.095192
C11	H30	1.091057
C11	H29	1.087633
C12	H32	1.095901
C12	H31	1.090427
C13	C15	1.392772
C13	C16	1.391788
C14	H34	1.090897
C14	H33	1.090558
C14	H35	1.089776
C15	C17	1.385556
C16	C18	1.382114
C16	H36	1.080556
C17	C19	1.384018
C17	H37	1.081253
C18	C19	1.386920
C18	H38	1.081895
C20	H39	1.078451
C21	H40	1.078833
C22	C24	1.389448
C22	C23	1.387333
C23	C25	1.384509
C23	H41	1.081832
C24	C26	1.385345
C24	H42	1.082617
C25	C27	1.385597
C25	H43	1.081050
C26	C27	1.385461
C26	H44	1.081064

Total SCF energy

	Value	Units
Total Energy	-2044.66880319	Eh
Nuclear Repulsion	2783.46587789	Eh
Electronic Energy	-4828.13468108	Eh
One Electron Energy	-8337.29439357	Eh
Two Electron Energy	3509.15971249	Eh
Potential Energy	-4083.39038737	Eh
Kinetic Energy	2038.72158417	Eh
Virial Ratio	2.00291713
Dispersion correction	-0.025897760	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.02299	-26.53836	1.48463
y	1.39478	-0.31275	1.08204
z	-11.37082	10.60598	-0.76484
μ [Debye]			5.05806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66880319	Eh
Final Single Point Energy	-2044.69470095
Nuclear Repulsion	2783.46587789	Eh
Dispersion correction	-0.025897760	Eh

Report data

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