difenoconazole_RR_CONF78_gas

Title:	difenoconazole_RR_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466244
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H18Cl2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
difenoconazole_RR_CONF78_gas
Cl	2.484622	-2.313310	-1.882655
Cl	-6.672777	1.127195	2.148670
O	3.651582	0.447415	-2.055517
O	3.044500	1.953692	-0.540881
O	-2.256962	-1.500672	-0.650748
N	3.302249	-0.030086	1.517144
N	3.086914	1.134962	2.138418
N	2.235694	-0.432134	3.384900
C	3.021586	0.581513	-0.839764
C	3.357114	1.604095	-2.839708
C	3.912776	-0.115561	0.201766
C	2.960793	2.653252	-1.780612
C	1.600119	0.035278	-0.803368
C	2.280446	1.340853	-3.870937
C	1.276409	-1.249995	-1.248195
C	0.558385	0.797980	-0.284410
C	-0.012753	-1.739581	-1.186644
C	-0.743499	0.333119	-0.209445
C	-1.033585	-0.948005	-0.665477
C	2.769236	-0.960192	2.296638
C	2.435053	0.863482	3.262812
C	-3.279514	-0.859808	0.014478
C	-4.207716	-0.133845	-0.710611
C	-3.387181	-0.984543	1.389828
C	-5.261452	0.478677	-0.050416
C	-4.437844	-0.369488	2.050306
C	-5.368075	0.363251	1.327280
H	4.287589	1.880541	-3.338884
H	4.902415	0.342835	0.232162
H	4.026928	-1.172668	-0.028076
H	3.643514	3.501592	-1.741264
H	1.945567	3.026871	-1.942032
H	2.126544	2.231624	-4.481388
H	1.327274	1.080023	-3.410412
H	2.571489	0.531546	-4.538454
H	0.754632	1.804039	0.060889
H	-0.238643	-2.735676	-1.543143
H	-1.517953	0.972325	0.191155
H	2.789817	-2.009058	2.042733
H	2.129688	1.625512	3.963191
H	-4.120901	-0.058874	-1.786521
H	-2.667635	-1.573197	1.944262
H	-5.998078	1.040689	-0.607122
H	-4.538726	-0.467818	3.122117
H	3.305523	2.010238	1.672429

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.730016
Cl2	C27	1.720622
O3	C9	1.375839
O3	C10	1.428137
O4	C12	1.425947
O4	C9	1.404540
O5	C22	1.377986
O5	C19	1.342501
N6	C11	1.452676
N6	C20	1.325447
N6	N7	1.337792
N7	C21	1.327737
N7	H45	1.015403
N8	C21	1.316537
N8	C20	1.322054
C9	C11	1.537829
C9	C13	1.523242
C10	C12	1.542558
C10	H28	1.091505
C10	C14	1.513917
C11	H29	1.091071
C11	H30	1.087811
C12	H32	1.093769
C12	H31	1.089650
C13	C16	1.391489
C13	C15	1.398065
C14	H33	1.090784
C14	H35	1.088698
C14	H34	1.090253
C15	C17	1.380370
C16	C18	1.384420
C16	H36	1.081619
C17	H37	1.081815
C17	C19	1.392949
C18	H38	1.081131
C18	C19	1.390465
C20	H39	1.079357
C21	H40	1.079105
C22	C24	1.385185
C22	C23	1.383595
C23	H41	1.082007
C23	C25	1.386146
C24	H42	1.082431
C24	C26	1.385069
C25	C27	1.386628
C25	H43	1.080924
C26	H44	1.081030
C26	C27	1.387445

Total SCF energy

	Value	Units
Total Energy	-2045.03853147	Eh
Nuclear Repulsion	2808.22613966	Eh
Electronic Energy	-4853.26467112	Eh
One Electron Energy	-8362.12628137	Eh
Two Electron Energy	3508.86161025	Eh
Potential Energy	-4084.11619476	Eh
Kinetic Energy	2039.07766329	Eh
Virial Ratio	2.00292332

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	19.01227	-14.65192	4.36036
y	12.39818	-10.63515	1.76303
z	-9.86961	11.14378	1.27418
μ [Debye]			12.38576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03853147	Eh
Dispersion correction	-0.02674711	Eh
Final Single Point Energy	-2045.06527858	Eh
Nuclear Repulsion	2808.22613966	Eh

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