DIAFENOCONAZOLE_8

Title:	DIAFENOCONAZOLE_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285646
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_8
Cl	1.382564	-1.713953	2.226145
Cl	-7.478877	2.059254	-0.042070
O	3.263067	-1.034370	-0.015916
O	2.562251	0.390456	-1.619114
O	-3.094028	-1.856792	-0.132562
N	3.843645	1.680412	0.621906
N	4.145647	2.707876	-0.196258
N	5.995968	1.944028	0.832771
C	2.332529	-0.032514	-0.303675
C	3.935846	-1.408753	-1.227807
C	2.515101	1.140646	0.680002
C	3.814249	-0.135982	-2.045013
C	0.888983	-0.554215	-0.212207
C	5.340471	-1.854429	-0.912854
C	0.410130	-1.293122	0.871482
C	0.008703	-0.253904	-1.248559
C	-0.913722	-1.722066	0.910014
C	-1.310845	-0.672907	-1.245262
C	-1.714126	-1.395960	-0.153275
C	4.962363	1.239374	1.222500
C	5.443254	2.830785	-0.033729
C	-4.178318	-0.873006	-0.085790
C	-4.154130	0.095943	0.889941
C	-5.148116	-0.996420	-1.050352
C	-5.193727	1.009317	0.897334
C	-6.184490	-0.077042	-1.027882
C	-6.200167	0.918492	-0.058675
H	3.368160	-2.216753	-1.702667
H	2.311143	0.805117	1.695324
H	1.820659	1.936546	0.418069
H	4.618503	0.570286	-1.822364
H	3.762665	-0.306874	-3.117804
H	5.853243	-2.144884	-1.830236
H	5.903240	-1.048561	-0.441210
H	5.329670	-2.714439	-0.245148
H	0.387461	0.314120	-2.085806
H	-1.273633	-2.287604	1.760504
H	-1.983259	-0.442280	-2.059741
H	4.966373	0.416434	1.919545
H	6.010885	3.588890	-0.548928
H	-3.354457	0.155950	1.616401
H	-5.103690	-1.777711	-1.796816
H	-5.225003	1.792684	1.641269
H	-6.974811	-0.129078	-1.763263
H	-3.225806	-2.592330	0.481912

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	1.719837
Cl2	C27	1.713684
O3	C10	1.435783
O3	C9	1.397291
O4	C12	1.423385
O4	C9	1.400734
O5	C22	1.464823
O5	C19	1.454966
O5	H45	0.967450
N6	C11	1.435183
N6	N7	1.347694
N6	C20	1.344157
N7	C21	1.313509
N8	C21	1.357444
N8	C20	1.310254
C9	C11	1.541836
C9	C13	1.537649
C10	C12	1.517418
C10	C14	1.506915
C10	H28	1.095730
C11	H29	1.088603
C11	H30	1.088263
C12	H31	1.093257
C12	H32	1.087541
C13	C15	1.396304
C13	C16	1.392518
C14	H33	1.090362
C14	H34	1.090220
C14	H35	1.088837
C15	C17	1.392143
C16	C18	1.384479
C16	H36	1.080320
C17	C19	1.370246
C17	H37	1.082914
C18	C19	1.370356
C18	H38	1.081067
C20	H39	1.078480
C21	H40	1.078127
C22	C23	1.375317
C22	C24	1.373360
C23	C25	1.383860
C23	H41	1.082045
C24	C26	1.385580
C24	H42	1.081479
C25	C27	1.391087
C25	H43	1.080778
C26	C27	1.389495
C26	H44	1.080787

Total SCF energy

	Value	Units
Total Energy	-2044.97586720	Eh
Nuclear Repulsion	2718.85495351	Eh
Electronic Energy	-4763.83082071	Eh
One Electron Energy	-8183.42700008	Eh
Two Electron Energy	3419.59617937	Eh
Potential Energy	-4083.87827135	Eh
Kinetic Energy	2038.90240415	Eh
Virial Ratio	2.00297879
Dispersion correction	-0.025502430	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	25.24883	-30.30412	-5.05529
y	-6.39174	3.57989	-2.81185
z	-10.66606	10.24988	-0.41618
μ [Debye]			14.74148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2044.9758672	Eh
Final Single Point Energy	-2045.00147837
Nuclear Repulsion	2718.85495351	Eh
Zero point vibrational energy	0.35133004	Eh
Dispersion correction	-0.025502430	Eh


Total enthalpy	-2044.62573674	Eh
Final Gibbs free energy	-2044.70140839	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License