oxpoconazole_CONF275_gas

Title:	oxpoconazole_CONF275_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212319
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF275_gas
Cl	-6.410985	4.763048	0.298605
O	1.817860	1.053945	-0.183178
O	1.491965	-2.641314	1.606418
N	2.326782	-1.121007	0.138266
N	3.108566	-3.334988	0.173765
N	3.944338	-4.835855	-1.208899
C	1.337038	-0.068622	0.513562
C	3.467363	-0.515138	-0.592926
C	3.210355	0.949824	-0.225190
C	-0.045353	-0.407570	-0.036663
C	1.322372	0.225632	2.015348
C	4.842393	-0.944581	-0.099315
C	3.354775	-0.674828	-2.108740
C	-1.082072	0.692607	0.161804
C	2.240636	-2.340374	0.709833
C	-2.403408	0.349669	-0.528831
C	-3.430041	1.429786	-0.343116
C	3.935920	-4.136640	0.921121
C	3.139197	-3.824771	-1.098814
C	-3.490014	2.514604	-1.212078
C	-4.314360	1.402581	0.729980
C	4.456719	-5.034866	0.041965
C	-4.400172	3.541991	-1.023613
C	-5.232105	2.420451	0.936126
C	-5.268525	3.488117	0.054545
H	3.674191	1.197467	0.740166
H	3.597545	1.641591	-0.973896
H	-0.396137	-1.328009	0.434173
H	0.061374	-0.617811	-1.105436
H	0.762591	-0.517901	2.573692
H	0.864924	1.200796	2.179545
H	2.330358	0.260033	2.429773
H	5.137746	-1.929975	-0.453077
H	4.900762	-0.934962	0.989765
H	5.584177	-0.236583	-0.473944
H	2.370229	-0.377251	-2.468865
H	4.095219	-0.041230	-2.599492
H	3.550999	-1.693512	-2.432585
H	-1.273745	0.851189	1.226232
H	-0.708267	1.641584	-0.229129
H	-2.785252	-0.597576	-0.137688
H	-2.223494	0.189059	-1.595590
H	4.077967	-3.986424	1.977079
H	2.512633	-3.427782	-1.881073
H	-2.814595	2.560454	-2.058324
H	-4.292234	0.567785	1.420564
H	5.171567	-5.816638	0.241930
H	-4.436326	4.376161	-1.710608
H	-5.915398	2.382206	1.773245

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	1.729228
O2	C7	1.405985
O2	C9	1.397014
O3	C15	1.206208
N4	C7	1.492633
N4	C8	1.484131
N4	C15	1.349432
N5	C15	1.424756
N5	C18	1.373208
N5	C19	1.363922
N6	C22	1.366309
N6	C19	1.297174
C7	C11	1.530412
C7	C10	1.525988
C8	C9	1.532122
C8	C13	1.528355
C8	C12	1.522754
C9	H26	1.099265
C9	H27	1.090421
C10	C14	1.524652
C10	H29	1.094471
C10	H28	1.091762
C11	H32	1.090398
C11	H31	1.089571
C11	H30	1.085331
C12	H35	1.091720
C12	H34	1.090685
C12	H33	1.087834
C13	H37	1.091119
C13	H36	1.089758
C13	H38	1.086783
C14	C16	1.529873
C14	H39	1.093112
C14	H40	1.092299
C16	C17	1.501705
C16	H42	1.093682
C16	H41	1.093650
C17	C20	1.391230
C17	C21	1.390789
C18	C22	1.360499
C18	H43	1.076006
C19	H44	1.078013
C20	C23	1.385435
C20	H45	1.083709
C21	C24	1.385933
C21	H46	1.083642
C22	H47	1.078036
C23	C25	1.385411
C23	H48	1.081253
C24	C25	1.385071
C24	H49	1.081259

Total SCF energy

	Value	Units
Total Energy	-1513.49360908	Eh
Nuclear Repulsion	2303.81308337	Eh
Electronic Energy	-3817.30669245	Eh
One Electron Energy	-6644.31239376	Eh
Two Electron Energy	2827.00570131	Eh
Potential Energy	-3021.69095564	Eh
Kinetic Energy	1508.19734655	Eh
Virial Ratio	2.00351165
Dispersion correction	-0.026960568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.03164	-29.89999	1.13164
y	-10.66856	11.51977	0.85121
z	-2.64497	2.63062	-0.01435
μ [Debye]			3.59948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.49360908	Eh
Final Single Point Energy	-1513.52056965
Nuclear Repulsion	2303.81308337	Eh
Dispersion correction	-0.026960568	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License