DIAFENOCONAZOLE_2

Title:	DIAFENOCONAZOLE_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285652
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H18Cl2N3O3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

45
DIAFENOCONAZOLE_2
Cl	1.869947	2.818712	-0.207153
Cl	-7.752659	-1.670732	-0.074743
O	3.093992	0.312565	1.023139
O	2.337683	-1.667286	0.345470
O	-2.975708	1.722170	-0.206069
N	4.384008	-0.619138	-1.313626
N	5.274170	-0.168710	-0.415259
N	6.326263	-1.540318	-1.750691
C	2.314866	-0.307299	0.018931
C	2.723691	-0.345443	2.247186
C	3.004395	-0.142545	-1.336132
C	2.419754	-1.774755	1.767783
C	0.899912	0.252144	-0.047280
C	3.836053	-0.216806	3.255096
C	0.613155	1.619140	-0.138611
C	-0.178628	-0.623935	-0.034523
C	-0.683753	2.080941	-0.188704
C	-1.489770	-0.186428	-0.084725
C	-1.743606	1.177668	-0.156792
C	5.052400	-1.441698	-2.112088
C	6.434924	-0.752710	-0.693073
C	-4.085381	0.887895	-0.173206
C	-4.630707	0.440560	-1.362352
C	-4.657107	0.570946	1.045184
C	-5.766399	-0.352011	-1.332432
C	-5.792677	-0.221671	1.076413
C	-6.337693	-0.681325	-0.112764
H	1.813542	0.131532	2.618145
H	2.998871	0.902088	-1.641017
H	2.475253	-0.740137	-2.074000
H	3.221802	-2.474207	2.003540
H	1.481006	-2.151733	2.174243
H	3.549637	-0.700949	4.188459
H	4.749181	-0.697218	2.897466
H	4.041072	0.830684	3.471608
H	0.018381	-1.686192	0.015179
H	-0.891693	3.139379	-0.254657
H	-2.302090	-0.898475	-0.068063
H	4.588366	-1.944414	-2.946196
H	7.328205	-0.585294	-0.112056
H	-4.173280	0.718701	-2.302610
H	-4.220334	0.950172	1.959589
H	-6.211936	-0.708824	-2.250567
H	-6.258716	-0.477454	2.017790
H	4.905003	0.347872	0.385300

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	1.738734
Cl2	C27	1.726992
O3	C10	1.438189
O3	C9	1.414108
O4	C12	1.428727
O4	C9	1.398826
O5	C22	1.388693
O5	C19	1.347956
N6	C11	1.459787
N6	N7	1.342511
N6	C20	1.326987
N7	C21	1.328754
N7	H45	1.021781
N8	C20	1.327803
N8	C21	1.323136
C9	C11	1.529310
C9	C13	1.522976
C10	C12	1.537900
C10	C14	1.506579
C10	H28	1.092468
C11	H29	1.088230
C11	H30	1.086994
C12	H32	1.090216
C12	H31	1.089998
C13	C15	1.399732
C13	C16	1.389578
C14	H34	1.092015
C14	H33	1.089768
C14	H35	1.089103
C15	C17	1.377585
C16	C18	1.383122
C16	H36	1.081514
C17	C19	1.392914
C17	H37	1.080685
C18	C19	1.389383
C18	H38	1.080348
C20	H39	1.078790
C21	H40	1.078684
C22	C24	1.382679
C22	C23	1.382591
C23	C25	1.385229
C23	H41	1.081983
C24	C26	1.385185
C24	H42	1.081998
C25	C27	1.386512
C25	H43	1.081106
C26	C27	1.386530
C26	H44	1.081114

Total SCF energy

	Value	Units
Total Energy	-2045.04459623	Eh
Nuclear Repulsion	2718.88913192	Eh
Electronic Energy	-4763.93372815	Eh
One Electron Energy	-8183.93010359	Eh
Two Electron Energy	3419.99637545	Eh
Potential Energy	-4084.00164303	Eh
Kinetic Energy	2038.95704681	Eh
Virial Ratio	2.00298562
Dispersion correction	-0.024773796	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.95043	-18.99499	5.95543
y	-7.48749	6.60302	-0.88447
z	10.19586	-10.14857	0.04730
μ [Debye]			15.30401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04459623	Eh
Final Single Point Energy	-2045.06944581
Nuclear Repulsion	2718.88913192	Eh
Zero point vibrational energy	0.35288997	Eh
Dispersion correction	-0.024773796	Eh


Total enthalpy	-2044.69245979	Eh
Final Gibbs free energy	-2044.7673938	Eh

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