difenoconazole_RR_CONF31_gas

Title:	difenoconazole_RR_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210239
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_CONF31_gas
Cl	2.059304	-0.304792	2.385102
Cl	-7.079037	0.785334	-1.794789
O	3.961848	-0.257950	0.193410
O	3.352896	-0.282745	-1.941639
O	-2.287146	-1.748384	0.421046
N	2.606504	2.320552	0.497690
N	1.341274	2.636903	0.792928
N	2.702138	3.171889	2.493593
C	2.959803	0.163447	-0.675461
C	4.534655	-1.453383	-0.318211
C	2.953043	1.694491	-0.745466
C	3.944889	-1.545711	-1.736921
C	1.580243	-0.389678	-0.317350
C	4.224598	-2.658147	0.545312
C	1.108299	-0.602343	0.976052
C	0.691660	-0.637084	-1.363556
C	-0.186882	-1.046172	1.207769
C	-0.599439	-1.080585	-1.156418
C	-1.037224	-1.282253	0.144576
C	3.403641	2.641822	1.527584
C	1.447457	3.140819	1.997524
C	-3.366211	-1.117675	-0.124508
C	-4.485224	-1.895056	-0.387579
C	-3.391602	0.249548	-0.370271
C	-5.631751	-1.308686	-0.895828
C	-4.537380	0.832328	-0.887182
C	-5.652609	0.053617	-1.149722
H	5.617846	-1.300609	-0.355261
H	2.236473	2.022810	-1.497081
H	3.946377	2.029550	-1.048642
H	4.697909	-1.706973	-2.508346
H	3.200370	-2.348819	-1.804369
H	3.152784	-2.853251	0.591261
H	4.588713	-2.518531	1.561911
H	4.711755	-3.544722	0.135570
H	1.026271	-0.480468	-2.379938
H	-0.536255	-1.198776	2.219635
H	-1.255383	-1.264828	-1.997058
H	4.468255	2.468133	1.523995
H	0.588634	3.508076	2.536559
H	-4.457796	-2.958203	-0.188645
H	-2.529305	0.868466	-0.157622
H	-6.503933	-1.913982	-1.100055
H	-4.559861	1.896349	-1.077324

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	1.725795
Cl2	C27	1.728068
O3	C10	1.420888
O3	C9	1.391620
O4	C12	1.409769
O4	C9	1.398862
O5	C22	1.363746
O5	C19	1.362358
N6	C11	1.434391
N6	C20	1.341389
N6	N7	1.337180
N7	C21	1.310060
N8	C21	1.349546
N8	C20	1.306235
C9	C11	1.532659
C9	C13	1.528848
C10	C12	1.539184
C10	C14	1.514353
C10	H28	1.094539
C11	H30	1.091280
C11	H29	1.089124
C12	H32	1.097197
C12	H31	1.090019
C13	C16	1.394753
C13	C15	1.393143
C14	H35	1.091433
C14	H33	1.090395
C14	H34	1.088828
C15	C17	1.388586
C16	C18	1.380774
C16	H36	1.081446
C17	C19	1.381736
C17	H37	1.081306
C18	C19	1.387412
C18	H38	1.082074
C20	H39	1.078695
C21	H40	1.078431
C22	C24	1.389368
C22	C23	1.387702
C23	C25	1.384439
C23	H41	1.081947
C24	C26	1.385510
C24	H42	1.082513
C25	C27	1.385917
C25	H43	1.081107
C26	C27	1.385299
C26	H44	1.081111

Total SCF energy

	Value	Units
Total Energy	-2044.66543398	Eh
Nuclear Repulsion	2792.25643329	Eh
Electronic Energy	-4836.92186728	Eh
One Electron Energy	-8355.12837884	Eh
Two Electron Energy	3518.20651156	Eh
Potential Energy	-4083.38905604	Eh
Kinetic Energy	2038.72362206	Eh
Virial Ratio	2.00291448
Dispersion correction	-0.026265829	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.44357	-23.33602	1.10755
y	-9.68165	8.40729	-1.27436
z	-6.06957	4.86716	-1.20240
μ [Debye]			5.26860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66543398	Eh
Final Single Point Energy	-2044.69169981
Nuclear Repulsion	2792.25643329	Eh
Dispersion correction	-0.026265829	Eh

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