difenoconazole_RS_CONF106_gas

Title:	difenoconazole_RS_CONF106_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210043
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_CONF106_gas
Cl	0.642628	0.306011	2.419492
Cl	-6.952451	1.792674	0.908455
O	4.035109	0.171505	-0.553361
O	3.341368	1.010286	1.383107
O	-2.100945	-0.004517	-1.828072
N	2.893938	-2.476643	0.451045
N	3.529304	-2.950140	-0.623670
N	1.591609	-4.038764	-0.315154
C	3.103371	-0.014748	0.469826
C	4.384880	1.548377	-0.610474
C	3.385228	-1.344651	1.183329
C	3.658389	2.141839	0.607957
C	1.684352	0.028369	-0.093415
C	5.891459	1.688821	-0.561233
C	0.546443	0.173558	0.692881
C	1.481562	-0.153200	-1.460285
C	-0.731887	0.177962	0.153134
C	0.222867	-0.152731	-2.026227
C	-0.890731	0.022698	-1.215933
C	1.733487	-3.130328	0.613697
C	2.715387	-3.885735	-1.047449
C	-3.211864	0.425933	-1.156685
C	-3.369864	1.766124	-0.832511
C	-4.200712	-0.492748	-0.847646
C	-4.523267	2.187435	-0.193348
C	-5.360366	-0.070977	-0.215650
C	-5.513616	1.265973	0.112746
H	4.001370	1.985941	-1.538863
H	2.898652	-1.335167	2.157338
H	4.458682	-1.452170	1.334784
H	4.285363	2.807238	1.202586
H	2.754826	2.686829	0.312267
H	6.363195	1.122879	-1.363767
H	6.180421	2.734188	-0.676067
H	6.287714	1.328054	0.388660
H	2.341063	-0.308727	-2.096699
H	-1.584010	0.289838	0.809238
H	0.096302	-0.297378	-3.090512
H	1.041946	-2.909397	1.412922
H	2.943696	-4.487515	-1.913133
H	-2.596969	2.481587	-1.081722
H	-4.067650	-1.534361	-1.107841
H	-4.653162	3.229973	0.061026
H	-6.137723	-0.782807	0.023819

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	1.734353
Cl2	C27	1.726503
O3	C10	1.421752
O3	C9	1.396330
O4	C12	1.407754
O4	C9	1.393348
O5	C22	1.367548
O5	C19	1.356493
N6	C11	1.434926
N6	C20	1.341792
N6	N7	1.335253
N7	C21	1.310491
N8	C21	1.350019
N8	C20	1.306962
C9	C11	1.535308
C9	C13	1.527323
C10	C12	1.537713
C10	C14	1.513912
C10	H28	1.095650
C11	H30	1.089405
C11	H29	1.088825
C12	H32	1.095843
C12	H31	1.090613
C13	C16	1.393709
C13	C15	1.390747
C14	H34	1.090632
C14	H35	1.090627
C14	H33	1.089443
C15	C17	1.387614
C16	C18	1.380074
C16	H36	1.080719
C17	C19	1.386969
C17	H37	1.081250
C18	C19	1.388327
C18	H38	1.081501
C20	H39	1.079722
C21	H40	1.078737
C22	C23	1.387863
C22	C24	1.384666
C23	C25	1.384330
C23	H41	1.082294
C24	C26	1.386401
C24	H42	1.081834
C25	C27	1.386931
C25	H43	1.080955
C26	C27	1.385195
C26	H44	1.080894

Total SCF energy

	Value	Units
Total Energy	-2044.66696323	Eh
Nuclear Repulsion	2771.80561856	Eh
Electronic Energy	-4816.47258178	Eh
One Electron Energy	-8313.93631883	Eh
Two Electron Energy	3497.46373704	Eh
Potential Energy	-4083.39209988	Eh
Kinetic Energy	2038.72513666	Eh
Virial Ratio	2.00291448
Dispersion correction	-0.025567817	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.36024	-30.99740	0.36284
y	2.61082	-1.20331	1.40751
z	-9.74987	9.67758	-0.07229
μ [Debye]			3.69913

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66696323	Eh
Final Single Point Energy	-2044.69253104
Nuclear Repulsion	2771.80561856	Eh
Dispersion correction	-0.025567817	Eh

Report data

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