DIAFENOCONAZOLE_1

Title:	DIAFENOCONAZOLE_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285653
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_1
Cl	2.456018	-1.246653	2.614542
Cl	-7.228338	0.331882	-1.436518
O	3.603339	-1.523814	-0.232703
O	2.848897	-0.057167	-1.762777
O	-2.406207	-0.796665	1.698158
N	2.963298	2.053091	0.150436
N	2.583980	2.526163	-1.048296
N	1.925571	3.961361	0.460492
C	2.863099	-0.354723	-0.377254
C	3.860676	-2.117860	-1.517368
C	3.659748	0.779897	0.289852
C	2.957291	-1.310690	-2.444561
C	1.448052	-0.476970	0.181663
C	5.334057	-2.032244	-1.849296
C	1.181184	-0.868903	1.499003
C	0.352612	-0.179458	-0.619394
C	-0.108008	-0.967673	1.976421
C	-0.952034	-0.269460	-0.165604
C	-1.183687	-0.670115	1.143810
C	2.550087	2.943781	1.042751
C	1.950493	3.674296	-0.830113
C	-3.528002	-0.522641	0.927169
C	-4.074287	0.747037	0.959406
C	-4.109978	-1.537826	0.190402
C	-5.220593	1.012176	0.228062
C	-5.255702	-1.273741	-0.542137
C	-5.801298	0.000993	-0.522100
H	3.536106	-3.156585	-1.459356
H	4.640140	0.853957	-0.177654
H	3.771717	0.589597	1.353047
H	3.391012	-1.123647	-3.423436
H	1.968589	-1.760815	-2.552826
H	5.544953	-2.569652	-2.774351
H	5.648076	-0.994348	-1.975324
H	5.925951	-2.480139	-1.052966
H	0.520880	0.121772	-1.644626
H	-0.296601	-1.278184	2.994328
H	-1.775720	-0.038045	-0.825358
H	2.722200	2.822445	2.101057
H	1.526548	4.268770	-1.624154
H	-3.610547	1.516729	1.562142
H	-3.673157	-2.527743	0.198287
H	-5.667977	1.996261	0.244569
H	-5.729455	-2.054217	-1.121127
H	2.684770	1.920333	-1.860694

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	1.735605
Cl2	C27	1.726873
O3	C10	1.438568
O3	C9	1.391267
O4	C12	1.431048
O4	C9	1.417186
O5	C22	1.388502
O5	C19	1.348285
N6	C11	1.457910
N6	N7	1.343368
N6	C20	1.326762
N7	C21	1.329330
N7	H45	1.018420
N8	C20	1.328350
N8	C21	1.322380
C9	C11	1.538520
C9	C13	1.526332
C10	C12	1.525554
C10	C14	1.512732
C10	H28	1.089798
C11	H29	1.088676
C11	H30	1.085880
C12	H32	1.091726
C12	H31	1.086874
C13	C15	1.400077
C13	C16	1.389314
C14	H34	1.091659
C14	H33	1.090418
C14	H35	1.088618
C15	C17	1.378296
C16	C18	1.384242
C16	H36	1.081737
C17	C19	1.392432
C17	H37	1.080796
C18	C19	1.388795
C18	H38	1.080411
C20	H39	1.079054
C21	H40	1.078717
C22	C24	1.382795
C22	C23	1.382588
C23	C25	1.385345
C23	H41	1.082022
C24	C26	1.385293
C24	H42	1.082040
C25	C27	1.386525
C25	H43	1.081133
C26	C27	1.386731
C26	H44	1.081117

Total SCF energy

	Value	Units
Total Energy	-2045.04059886	Eh
Nuclear Repulsion	2769.50700136	Eh
Electronic Energy	-4814.54760023	Eh
One Electron Energy	-8284.75878916	Eh
Two Electron Energy	3470.21118893	Eh
Potential Energy	-4083.99755173	Eh
Kinetic Energy	2038.95695287	Eh
Virial Ratio	2.00298370
Dispersion correction	-0.025330310	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	27.28917	-22.93128	4.35789
y	-2.55690	4.46130	1.90440
z	-13.35811	11.57014	-1.78796
μ [Debye]			12.91444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2045.04059886	Eh
Final Single Point Energy	-2045.06606154
Nuclear Repulsion	2769.50700136	Eh
Zero point vibrational energy	0.35280211	Eh
Dispersion correction	-0.025330310	Eh


Total enthalpy	-2044.68915414	Eh
Final Gibbs free energy	-2044.76442705	Eh

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