DIAFENOCONAZOLE_3

Title:	DIAFENOCONAZOLE_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285651
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_3
Cl	1.867816	2.788462	0.353564
Cl	-7.764384	-1.611656	-0.416083
O	3.103180	0.079256	1.017359
O	2.313975	-1.719837	-0.018994
O	-2.984525	1.731643	0.157381
N	4.386774	-0.308949	-1.373599
N	5.382760	0.598203	-1.284264
N	6.180075	-1.434691	-1.287938
C	2.308747	-0.305075	-0.060378
C	2.743261	-0.788896	2.092529
C	2.990935	0.114509	-1.362326
C	2.421698	-2.100377	1.355419
C	0.889822	0.250591	-0.008325
C	3.873984	-0.861180	3.085257
C	0.607364	1.608178	0.183330
C	-0.191887	-0.606442	-0.168009
C	-0.689505	2.072684	0.234733
C	-1.502479	-0.165159	-0.120988
C	-1.751403	1.185077	0.087377
C	4.851877	-1.536116	-1.372215
C	6.470729	-0.101170	-1.234890
C	-4.094161	0.911376	0.017298
C	-4.638382	0.716582	-1.238932
C	-4.669807	0.352786	1.143744
C	-5.774808	-0.063918	-1.373999
C	-5.806392	-0.427821	1.010354
C	-6.348972	-0.634850	-0.248573
H	1.839611	-0.397272	2.568565
H	2.997479	1.194993	-1.466239
H	2.471637	-0.338806	-2.203738
H	3.225794	-2.832833	1.443605
H	1.488553	-2.550399	1.695002
H	3.614516	-1.532462	3.904044
H	4.782341	-1.232060	2.607459
H	4.076159	0.122914	3.504314
H	0.000628	-1.657340	-0.334574
H	-0.893209	3.122979	0.387034
H	-2.316891	-0.864171	-0.244413
H	4.262694	-2.435905	-1.419002
H	7.466804	0.302354	-1.164599
H	-4.178300	1.179997	-2.101607
H	-4.234046	0.536035	2.116968
H	-6.218321	-0.225089	-2.346681
H	-6.274368	-0.870056	1.878823
H	6.833421	-2.201592	-1.276397

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	1.735163
Cl2	C27	1.727889
O3	C10	1.428013
O3	C9	1.392965
O4	C12	1.430184
O4	C9	1.415377
O5	C22	1.386994
O5	C19	1.350639
N6	C11	1.458702
N6	N7	1.350146
N6	C20	1.312350
N7	C21	1.294309
N8	C21	1.365859
N8	C20	1.334728
N8	H45	1.007537
C9	C11	1.528561
C9	C13	1.524737
C10	C12	1.538414
C10	C14	1.506409
C10	H28	1.093875
C11	H30	1.087722
C11	H29	1.085489
C12	H31	1.091256
C12	H32	1.090228
C13	C15	1.399842
C13	C16	1.389280
C14	H34	1.091309
C14	H33	1.090117
C14	H35	1.088542
C15	C17	1.378505
C16	C18	1.383688
C16	H36	1.081292
C17	C19	1.391829
C17	H37	1.080653
C18	C19	1.388710
C18	H38	1.080333
C20	H39	1.076543
C21	H40	1.077004
C22	C24	1.382849
C22	C23	1.382836
C23	C25	1.385239
C23	H41	1.081960
C24	C26	1.385267
C24	H42	1.081958
C25	C27	1.386438
C25	H43	1.081106
C26	C27	1.386417
C26	H44	1.081116

Total SCF energy

	Value	Units
Total Energy	-2045.05263379	Eh
Nuclear Repulsion	2717.83751080	Eh
Electronic Energy	-4762.89014459	Eh
One Electron Energy	-8183.57212787	Eh
Two Electron Energy	3420.68198328	Eh
Potential Energy	-4084.01948862	Eh
Kinetic Energy	2038.96685482	Eh
Virial Ratio	2.00298474
Dispersion correction	-0.024553485	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.77227	-18.95822	7.81405
y	-12.01679	9.28453	-2.73225
z	7.41004	-8.54654	-1.13650
μ [Debye]			21.23826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05263379	Eh
Final Single Point Energy	-2045.07720767
Nuclear Repulsion	2717.8375108	Eh
Zero point vibrational energy	0.3530594	Eh
Dispersion correction	-0.024553485	Eh


Total enthalpy	-2044.6999732	Eh
Final Gibbs free energy	-2044.77523483	Eh

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