DIAFENOCONAZOLE_5

Title:	DIAFENOCONAZOLE_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285649
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_5
Cl	1.857093	2.815280	-0.324736
Cl	-7.760382	-1.676992	-0.013567
O	3.095280	0.356359	0.985285
O	2.329495	-1.648221	0.405980
O	-2.988591	1.717700	-0.251945
N	4.390530	-0.586504	-1.261731
N	4.829465	-1.738591	-1.813853
N	6.448562	-0.706538	-0.772391
C	2.309201	-0.298882	0.026451
C	2.765676	-0.251799	2.238868
C	2.989098	-0.192213	-1.340475
C	2.445695	-1.698315	1.826320
C	0.890939	0.255003	-0.055825
C	3.914891	-0.088809	3.199714
C	0.601856	1.616260	-0.199627
C	-0.187031	-0.619305	-0.002479
C	-0.695546	2.076357	-0.261140
C	-1.499221	-0.184510	-0.062922
C	-1.753948	1.174803	-0.187942
C	5.353212	0.041712	-0.627855
C	6.086147	-1.798360	-1.509726
C	-4.095672	0.883593	-0.192644
C	-4.633734	0.387533	-1.365919
C	-4.674240	0.613545	1.033885
C	-5.768149	-0.405372	-1.311048
C	-5.808730	-0.179239	1.090240
C	-6.346278	-0.686770	-0.082661
H	1.868617	0.236114	2.629718
H	2.934482	0.826376	-1.715537
H	2.510673	-0.872245	-2.038785
H	3.250798	-2.391065	2.072965
H	1.516070	-2.055337	2.271091
H	3.673015	-0.551088	4.156641
H	4.815139	-0.567653	2.809545
H	4.120233	0.965671	3.378821
H	0.012700	-1.678246	0.087687
H	-0.904087	3.131251	-0.368244
H	-2.310779	-0.895938	-0.014261
H	5.258254	0.971008	-0.092560
H	6.758118	-2.590198	-1.794907
H	-4.170452	0.627873	-2.313650
H	-4.242314	1.028702	1.934812
H	-6.207300	-0.800077	-2.216656
H	-6.279307	-0.398922	2.038441
H	7.363479	-0.493220	-0.408364

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	1.740380
Cl2	C27	1.727716
O3	C10	1.431770
O3	C9	1.402364
O4	C12	1.425965
O4	C9	1.401845
O5	C22	1.387400
O5	C19	1.350251
N6	C11	1.457970
N6	N7	1.350854
N6	C20	1.312711
N7	C21	1.294340
N8	C21	1.366412
N8	C20	1.334376
N8	H45	1.007518
C9	C11	1.530400
C9	C13	1.524803
C10	C12	1.537853
C10	C14	1.506813
C10	H28	1.093406
C11	H29	1.086820
C11	H30	1.085804
C12	H32	1.090637
C12	H31	1.090379
C13	C15	1.399024
C13	C16	1.388985
C14	H34	1.091774
C14	H33	1.089915
C14	H35	1.089116
C15	C17	1.377942
C16	C18	1.383670
C16	H36	1.081378
C17	C19	1.392254
C17	H37	1.080630
C18	C19	1.388614
C18	H38	1.080335
C20	H39	1.076638
C21	H40	1.076978
C22	C23	1.382809
C22	C24	1.382765
C23	C25	1.385138
C23	H41	1.081937
C24	C26	1.385189
C24	H42	1.081936
C25	C27	1.386489
C25	H43	1.081097
C26	C27	1.386450
C26	H44	1.081105

Total SCF energy

	Value	Units
Total Energy	-2045.05382873	Eh
Nuclear Repulsion	2715.91664594	Eh
Electronic Energy	-4760.97047467	Eh
One Electron Energy	-8179.59110466	Eh
Two Electron Energy	3418.62062999	Eh
Potential Energy	-4084.02201336	Eh
Kinetic Energy	2038.96818464	Eh
Virial Ratio	2.00298467
Dispersion correction	-0.024613978	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.76189	-19.47322	8.28867
y	-6.94652	5.98678	-0.95974
z	10.59223	-10.66309	-0.07086
μ [Debye]			21.20966

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.05382873	Eh
Final Single Point Energy	-2045.07847121
Nuclear Repulsion	2715.91664594	Eh
Zero point vibrational energy	0.35318554	Eh
Dispersion correction	-0.024613978	Eh


Total enthalpy	-2044.70112619	Eh
Final Gibbs free energy	-2044.77628288	Eh

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