difenoconazole_RR_CONF36_gas

Title:	difenoconazole_RR_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210236
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_CONF36_gas
Cl	2.543571	-0.367424	-2.945929
Cl	-6.929762	-1.367395	1.579589
O	3.200294	-0.345401	1.517280
O	3.934895	-1.097741	-0.447741
O	-2.246200	-0.013454	-1.659383
N	3.036024	2.330923	0.390168
N	2.197998	3.033868	-0.377326
N	2.051676	3.703410	1.757267
C	3.149813	-0.106816	0.133451
C	3.549155	-1.707292	1.741446
C	3.807210	1.246964	-0.153326
C	3.713264	-2.254461	0.320042
C	1.704200	-0.136766	-0.352896
C	2.505389	-2.429531	2.564371
C	1.352574	-0.233109	-1.698623
C	0.664349	0.022221	0.556422
C	0.031290	-0.217850	-2.109497
C	-0.664665	0.059647	0.172619
C	-0.979555	-0.069701	-1.171959
C	2.929965	2.738797	1.664081
C	1.632121	3.844314	0.481630
C	-3.303779	-0.339234	-0.860216
C	-3.375743	-1.565630	-0.212258
C	-4.346484	0.567642	-0.758633
C	-4.492594	-1.879698	0.543033
C	-5.469726	0.249298	-0.011831
C	-5.535698	-0.970940	0.640422
H	4.508202	-1.723669	2.271221
H	3.893319	1.407397	-1.225721
H	4.809146	1.252632	0.278567
H	4.567261	-2.921839	0.206909
H	2.810036	-2.785609	-0.008471
H	2.371820	-1.957874	3.537347
H	2.814913	-3.461194	2.740232
H	1.540997	-2.448061	2.055495
H	0.898675	0.137580	1.604899
H	-0.216637	-0.304478	-3.158418
H	-1.434203	0.204030	0.918490
H	3.504669	2.311401	2.470369
H	0.892608	4.568147	0.177666
H	-2.566706	-2.279599	-0.298602
H	-4.281975	1.518766	-1.270154
H	-4.554179	-2.833808	1.047838
H	-6.286515	0.953284	0.065835

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	1.729823
Cl2	C27	1.727028
O3	C10	1.423623
O3	C9	1.405153
O4	C12	1.405920
O4	C9	1.391427
O5	C22	1.365018
O5	C19	1.358358
N6	C11	1.437039
N6	C20	1.341814
N6	N7	1.336213
N7	C21	1.309521
N8	C21	1.350233
N8	C20	1.307881
C9	C11	1.532035
C9	C13	1.525525
C10	C12	1.531899
C10	C14	1.512707
C10	H28	1.095765
C11	H30	1.091073
C11	H29	1.087743
C12	H32	1.098116
C12	H31	1.089726
C13	C15	1.394240
C13	C16	1.390477
C14	H34	1.091357
C14	H35	1.090573
C14	H33	1.089488
C15	C17	1.383778
C16	C18	1.383829
C16	H36	1.080519
C17	C19	1.386627
C17	H37	1.081299
C18	C19	1.387003
C18	H38	1.081369
C20	H39	1.078449
C21	H40	1.078521
C22	C23	1.388912
C22	C24	1.385632
C23	C25	1.384362
C23	H41	1.082473
C24	C26	1.385904
C24	H42	1.081874
C25	C27	1.386864
C25	H43	1.081178
C26	C27	1.385196
C26	H44	1.081098

Total SCF energy

	Value	Units
Total Energy	-2044.66846731	Eh
Nuclear Repulsion	2767.75818147	Eh
Electronic Energy	-4812.42664878	Eh
One Electron Energy	-8305.92764172	Eh
Two Electron Energy	3493.50099294	Eh
Potential Energy	-4083.38710679	Eh
Kinetic Energy	2038.71863948	Eh
Virial Ratio	2.00291842
Dispersion correction	-0.025586881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.43210	-17.84830	0.58380
y	-5.34333	3.85590	-1.48743
z	12.66428	-12.18209	0.48219
μ [Debye]			4.24244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.66846731	Eh
Final Single Point Energy	-2044.69405419
Nuclear Repulsion	2767.75818147	Eh
Dispersion correction	-0.025586881	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License