difenoconazole_RS_CONF104_gas

Title:	difenoconazole_RS_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/438423
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_RS_CONF104_gas
Cl	-0.021608	-1.984509	0.441683
Cl	-7.505213	0.229517	-1.783379
O	2.617013	-1.199881	-0.589562
O	3.510423	0.776231	-0.054385
O	-2.534710	2.409420	0.411209
N	4.201570	-1.276382	1.767475
N	4.336070	-2.604083	1.702061
N	6.348366	-1.615198	1.740344
C	2.543641	-0.157080	0.329390
C	3.358015	-0.798245	-1.731452
C	2.908654	-0.653630	1.733393
C	3.627789	0.683349	-1.458026
C	1.154671	0.479076	0.346485
C	4.610999	-1.638784	-1.873053
C	-0.027921	-0.257250	0.379429
C	1.032622	1.865944	0.362585
C	-1.272661	0.354593	0.393324
C	-0.195134	2.500855	0.365636
C	-1.354226	1.739486	0.372158
C	5.413899	-0.701270	1.784165
C	5.635814	-2.761826	1.691605
C	-3.664751	1.851663	-0.115705
C	-3.689677	1.314837	-1.396504
C	-4.820736	1.892625	0.647698
C	-4.873967	0.811386	-1.907192
C	-6.008624	1.399560	0.131843
C	-6.029413	0.855278	-1.141614
H	2.727528	-0.921709	-2.617435
H	2.180078	-1.384031	2.077294
H	2.889813	0.191476	2.423298
H	4.630594	1.001367	-1.744630
H	2.897643	1.329654	-1.959385
H	5.315426	-1.456426	-1.060596
H	4.365297	-2.699857	-1.874145
H	5.113525	-1.410341	-2.814247
H	1.928824	2.470607	0.360139
H	-2.164686	-0.256389	0.427448
H	-0.259223	3.580584	0.365505
H	5.561363	0.365755	1.833588
H	6.089515	-3.739642	1.651169
H	-2.791952	1.288994	-2.000809
H	-4.792170	2.317389	1.642329
H	-4.897541	0.392255	-2.903303
H	-6.912231	1.433693	0.724450

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	1.728392
Cl2	C27	1.726680
O3	C9	1.391866
O3	C10	1.419263
O4	C9	1.397505
O4	C12	1.411598
O5	C19	1.357895
O5	C22	1.365915
N6	N7	1.336098
N6	C20	1.341929
N6	C11	1.435484
N7	C21	1.309323
N8	C21	1.350874
N8	C20	1.307828
C9	C11	1.533304
C9	C13	1.527817
C10	H28	1.094405
C10	C12	1.530575
C10	C14	1.515429
C11	H29	1.087463
C11	H30	1.091113
C12	H31	1.090365
C12	H32	1.096442
C13	C15	1.393480
C13	C16	1.392321
C14	H35	1.091130
C14	H33	1.090669
C14	H34	1.089149
C15	C17	1.387055
C16	C18	1.382211
C16	H36	1.081111
C17	H37	1.081745
C17	C19	1.387454
C18	C19	1.386802
C18	H38	1.081629
C20	H39	1.078300
C21	H40	1.078705
C22	C24	1.385916
C22	C23	1.388974
C23	C25	1.384488
C23	H41	1.082480
C24	C26	1.385748
C24	H42	1.081911
C25	C27	1.386756
C25	H43	1.080955
C26	H44	1.081135
C26	C27	1.385052

Total SCF energy

	Value	Units
Total Energy	-2044.66869574	Eh
Nuclear Repulsion	2713.29319502	Eh
Electronic Energy	-4757.96189076	Eh
One Electron Energy	-8196.74906433	Eh
Two Electron Energy	3438.78717357	Eh
Potential Energy	-4083.38051884	Eh
Kinetic Energy	2038.71182311	Eh
Virial Ratio	2.00292188
Dispersion correction	-0.024896252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.72183	-31.21723	-0.49540
y	4.68493	-3.29504	1.38988
z	-3.40775	2.76108	-0.64667
μ [Debye]			4.09488

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66869574	Eh
Final Single Point Energy	-2044.69359199
Nuclear Repulsion	2713.29319502	Eh
Dispersion correction	-0.024896252	Eh

Report data

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