oxpoconazole_CONF66_gas

Title:	oxpoconazole_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435836
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF66_gas
Cl	-3.237597	3.405429	-3.163755
O	1.645236	1.164177	0.760492
O	2.493631	-2.619464	-1.315693
N	1.600122	-0.884683	-0.155936
N	1.704424	-3.050771	0.766533
N	2.135369	-4.587552	2.287399
C	1.297141	-0.150148	1.109015
C	1.740200	0.073746	-1.277800
C	1.271343	1.352641	-0.577998
C	-0.204095	-0.228473	1.434217
C	2.166104	-0.533912	2.293900
C	3.194999	0.243565	-1.719687
C	0.835133	-0.272322	-2.451564
C	-0.687741	0.819359	2.435061
C	1.970081	-2.169039	-0.327055
C	-2.190448	1.098916	2.298614
C	-2.524220	1.687624	0.955697
C	0.490146	-3.469067	1.254214
C	2.654364	-3.783892	1.410042
C	-3.142537	0.936105	-0.037746
C	-2.149263	2.992866	0.645727
C	0.785662	-4.411168	2.192530
C	-3.368014	1.453910	-1.305079
C	-2.368917	3.529629	-0.611629
C	-2.973618	2.750708	-1.586621
H	1.774040	2.241433	-0.959665
H	0.188504	1.504147	-0.686086
H	-0.434834	-1.220701	1.820439
H	-0.761316	-0.130714	0.499436
H	2.078435	0.243550	3.052899
H	3.215793	-0.599796	2.008774
H	1.860443	-1.471723	2.750422
H	3.598287	-0.662343	-2.162002
H	3.826683	0.534217	-0.879342
H	3.252383	1.035411	-2.468426
H	1.164907	-1.170436	-2.968681
H	-0.195961	-0.415043	-2.124238
H	0.841538	0.547544	-3.171831
H	-0.477562	0.492537	3.456374
H	-0.145648	1.756199	2.294371
H	-2.496848	1.785796	3.091360
H	-2.759334	0.178472	2.454266
H	-0.444402	-3.112896	0.859230
H	3.705783	-3.665051	1.198869
H	-3.453983	-0.079576	0.175720
H	-1.669915	3.606162	1.399758
H	0.095748	-4.981869	2.793400
H	-3.847133	0.852676	-2.065525
H	-2.072319	4.545501	-0.833724

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.727917
O2	C9	1.402451
O2	C7	1.403598
O3	C15	1.205982
N4	C15	1.347487
N4	C7	1.493801
N4	C8	1.482156
N5	C18	1.373781
N5	C15	1.429671
N5	C19	1.361601
N6	C19	1.298068
N6	C22	1.364485
C7	C11	1.518659
C7	C10	1.538051
C8	C12	1.529883
C8	C13	1.522048
C8	C9	1.531379
C9	H26	1.090103
C9	H27	1.098716
C10	H28	1.089461
C10	C14	1.527597
C10	H29	1.092642
C11	H30	1.090052
C11	H31	1.089718
C11	H32	1.086890
C12	H35	1.091294
C12	H34	1.090726
C12	H33	1.085796
C13	H38	1.091332
C13	H36	1.087552
C13	H37	1.091177
C14	C16	1.534568
C14	H39	1.092734
C14	H40	1.091480
C16	H41	1.092763
C16	C17	1.503798
C16	H42	1.093195
C17	C21	1.392958
C17	C20	1.390693
C18	C22	1.362102
C18	H43	1.075291
C19	H44	1.078981
C20	H45	1.083593
C20	C23	1.387478
C21	C24	1.384668
C21	H46	1.083729
C22	H47	1.078298
C23	C25	1.384377
C23	H48	1.081349
C24	C25	1.386719
C24	H49	1.081338

Total SCF energy

	Value	Units
Total Energy	-1513.49156228	Eh
Nuclear Repulsion	2469.18687771	Eh
Electronic Energy	-3982.67843999	Eh
One Electron Energy	-6974.80600112	Eh
Two Electron Energy	2992.12756114	Eh
Potential Energy	-3021.68879586	Eh
Kinetic Energy	1508.19723358	Eh
Virial Ratio	2.00351037
Dispersion correction	-0.030951552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.08849	-11.94523	-0.85674
y	-3.11200	4.59282	1.48082
z	13.03444	-12.65922	0.37522
μ [Debye]			4.45187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49156228	Eh
Final Single Point Energy	-1513.52251383
Nuclear Repulsion	2469.18687771	Eh
Dispersion correction	-0.030951552	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License