difenoconazole_RR_CONF59_gas

Title:	difenoconazole_RR_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/466238
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_CONF59_gas
Cl	0.854045	-1.973117	-1.235905
Cl	-6.819450	-2.272617	0.451152
O	3.101493	-0.210422	-2.248224
O	3.727595	1.493369	-0.929202
O	-2.326715	1.472028	0.685561
N	3.551768	-0.273102	1.347963
N	4.040828	0.897268	1.772925
N	3.055341	-0.048775	3.467163
C	2.973148	0.299979	-0.974202
C	3.382133	0.867170	-3.139233
C	3.659246	-0.713157	-0.032959
C	4.197297	1.798826	-2.243464
C	1.540058	0.577307	-0.544248
C	2.129199	1.490308	-3.721066
C	0.534504	-0.384013	-0.625083
C	1.174330	1.825298	-0.037886
C	-0.768772	-0.128579	-0.227529
C	-0.112799	2.106994	0.366650
C	-1.097270	1.125992	0.273945
C	2.957155	-0.820786	2.398333
C	3.719296	1.011472	3.056335
C	-3.359174	0.560681	0.613575
C	-3.616455	-0.263730	1.695851
C	-4.154125	0.519720	-0.519645
C	-4.686800	-1.142379	1.645209
C	-5.225155	-0.357917	-0.570258
C	-5.486207	-1.186202	0.511835
H	3.995265	0.451676	-3.940252
H	4.713308	-0.825303	-0.292566
H	3.183796	-1.689289	-0.089226
H	5.270298	1.601301	-2.309170
H	4.021207	2.855205	-2.448372
H	2.402266	2.226775	-4.476914
H	1.519762	1.991515	-2.969642
H	1.515009	0.732579	-4.204951
H	1.910212	2.614727	0.019465
H	-1.515022	-0.905766	-0.321354
H	-0.369989	3.087233	0.744557
H	2.467376	-1.781338	2.350603
H	3.985300	1.869198	3.654518
H	-2.998624	-0.210351	2.583016
H	-3.952540	1.180510	-1.352743
H	-4.902662	-1.785237	2.487206
H	-5.858446	-0.391635	-1.445829
H	4.437118	1.551026	1.102705

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	1.732184
Cl2	C27	1.720906
O3	C10	1.426135
O3	C9	1.378446
O4	C12	1.428709
O4	C9	1.412584
O5	C19	1.341903
O5	C22	1.379024
N6	N7	1.337736
N6	C11	1.453322
N6	C20	1.325443
N7	H45	1.016681
N7	C21	1.327993
N8	C20	1.322134
N8	C21	1.316715
C9	C13	1.521683
C9	C11	1.543734
C10	H28	1.090962
C10	C14	1.515478
C10	C12	1.528031
C11	H30	1.087222
C11	H29	1.091338
C12	H32	1.090381
C12	H31	1.093007
C13	C16	1.395579
C13	C15	1.393488
C14	H33	1.090071
C14	H34	1.089615
C14	H35	1.088819
C15	C17	1.386299
C16	C18	1.378297
C16	H36	1.080745
C17	C19	1.390444
C17	H37	1.081532
C18	C19	1.392890
C18	H38	1.081586
C20	H39	1.079269
C21	H40	1.079016
C22	C24	1.384851
C22	C23	1.384618
C23	C25	1.385723
C23	H41	1.082417
C24	H42	1.082281
C24	C26	1.385609
C25	C27	1.387627
C25	H43	1.081121
C26	H44	1.081119
C26	C27	1.387490

Total SCF energy

	Value	Units
Total Energy	-2045.03931312	Eh
Nuclear Repulsion	2802.78095694	Eh
Electronic Energy	-4847.82027006	Eh
One Electron Energy	-8351.52704567	Eh
Two Electron Energy	3503.70677561	Eh
Potential Energy	-4084.09991679	Eh
Kinetic Energy	2039.06060367	Eh
Virial Ratio	2.00293209

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.63342	-20.91606	5.71736
y	17.51678	-16.04744	1.46934
z	-8.78550	9.58734	0.80184
μ [Debye]			15.14239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.03931312	Eh
Dispersion correction	-0.02649128	Eh
Final Single Point Energy	-2045.0658044	Eh
Nuclear Repulsion	2802.78095694	Eh

Report data

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