difenoconazole_RR_CONF80_gas

Title:	difenoconazole_RR_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210210
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_CONF80_gas
Cl	0.424801	-0.045666	1.998734
Cl	-7.501820	-0.969023	0.828285
O	3.148837	-0.071206	0.898324
O	3.530634	0.452302	-1.227747
O	-2.377125	-1.540647	-1.943447
N	3.698659	2.665231	0.552484
N	3.951605	2.875015	1.847468
N	5.723808	3.451790	0.600970
C	2.601294	0.589101	-0.191415
C	3.982559	-1.118337	0.435262
C	2.460176	2.080862	0.122006
C	4.150902	-0.804220	-1.062791
C	1.247379	0.012005	-0.605687
C	3.383034	-2.484113	0.702533
C	0.233695	-0.296650	0.299467
C	0.970127	-0.194385	-1.954788
C	-0.986936	-0.810304	-0.113470
C	-0.240585	-0.695797	-2.393628
C	-1.223286	-1.008532	-1.466120
C	4.770711	3.009901	-0.177370
C	5.172023	3.348111	1.829285
C	-3.546821	-1.378229	-1.256477
C	-3.987139	-0.125416	-0.849989
C	-4.324131	-2.501383	-1.025745
C	-5.205123	-0.001701	-0.203688
C	-5.548952	-2.376126	-0.389374
C	-5.981855	-1.127452	0.024714
H	4.935358	-1.026521	0.964163
H	1.731896	2.232575	0.915890
H	2.098400	2.594170	-0.770660
H	5.194217	-0.719044	-1.368005
H	3.669313	-1.567664	-1.686455
H	4.062647	-3.267380	0.362204
H	2.432499	-2.612745	0.183022
H	3.211614	-2.632899	1.767765
H	1.726525	0.050198	-2.687784
H	-1.738033	-1.052402	0.626306
H	-0.426719	-0.846911	-3.448218
H	4.805353	2.927956	-1.251900
H	5.684371	3.634282	2.734604
H	-3.387468	0.755973	-1.036953
H	-3.974625	-3.472025	-1.351016
H	-5.551317	0.971388	0.114776
H	-6.159073	-3.250446	-0.211261

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	1.728301
Cl2	C27	1.726592
O3	C10	1.416334
O3	C9	1.386845
O4	C12	1.410954
O4	C9	1.398703
O5	C22	1.366198
O5	C19	1.357325
N6	C11	1.435492
N6	C20	1.341931
N6	N7	1.336029
N7	C21	1.309034
N8	C21	1.350546
N8	C20	1.307468
C9	C11	1.530849
C9	C13	1.528969
C10	C12	1.539861
C10	C14	1.515324
C10	H28	1.093614
C11	H30	1.091430
C11	H29	1.087962
C12	H32	1.097147
C12	H31	1.090375
C13	C15	1.393602
C13	C16	1.392673
C14	H33	1.091423
C14	H34	1.090850
C14	H35	1.089147
C15	C17	1.387190
C16	C18	1.381962
C16	H36	1.081315
C17	C19	1.387378
C17	H37	1.081678
C18	C19	1.387002
C18	H38	1.081500
C20	H39	1.078207
C21	H40	1.078887
C22	C23	1.388759
C22	C24	1.385252
C23	C25	1.384375
C23	H41	1.082316
C24	C26	1.385945
C24	H42	1.081712
C25	C27	1.386649
C25	H43	1.080820
C26	C27	1.384941
C26	H44	1.080929

Total SCF energy

	Value	Units
Total Energy	-2044.66768661	Eh
Nuclear Repulsion	2719.16152406	Eh
Electronic Energy	-4763.82921067	Eh
One Electron Energy	-8208.40444612	Eh
Two Electron Energy	3444.57523545	Eh
Potential Energy	-4083.39073741	Eh
Kinetic Energy	2038.72305080	Eh
Virial Ratio	2.00291586
Dispersion correction	-0.024667498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.85727	-27.38036	-0.52309
y	-5.22153	3.94084	-1.28068
z	-9.58461	8.31203	-1.27257
μ [Debye]			4.77778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66768661	Eh
Final Single Point Energy	-2044.69235411
Nuclear Repulsion	2719.16152406	Eh
Dispersion correction	-0.024667498	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License