oxpoconazole_CONF126_water

Title:	oxpoconazole_CONF126_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211948
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_CONF126_water
Cl	-5.172942	4.684482	0.948032
O	1.666667	1.337263	0.290321
O	0.919189	-2.574600	1.376613
N	1.949947	-0.898807	0.247048
N	2.421494	-3.148875	-0.224093
N	3.716170	-4.890201	-0.590423
C	1.160354	0.178297	0.910131
C	3.073880	-0.320555	-0.540077
C	3.026894	1.106502	0.012196
C	-0.334976	0.104764	0.617083
C	1.421982	0.231752	2.412357
C	4.434011	-0.935458	-0.244391
C	2.798704	-0.297407	-2.038893
C	-0.711594	-0.030451	-0.850609
C	1.701134	-2.175343	0.535476
C	-2.223205	-0.169489	-1.055390
C	-2.992166	1.025513	-0.567925
C	2.199598	-3.525456	-1.525901
C	3.327289	-4.015459	0.293788
C	-2.989319	2.214302	-1.295281
C	-3.689521	0.995576	0.635995
C	3.013787	-4.596189	-1.728971
C	-3.655953	3.341303	-0.840071
C	-4.362990	2.112666	1.110634
C	-4.337553	3.279391	0.365654
H	3.648629	1.203325	0.910733
H	3.370121	1.839606	-0.716815
H	-0.770265	1.018539	1.031860
H	-0.770943	-0.714558	1.190126
H	1.013128	-0.633943	2.925932
H	0.942313	1.120066	2.824627
H	2.486890	0.286146	2.641496
H	5.204296	-0.233406	-0.568443
H	4.611480	-1.864495	-0.782520
H	4.578367	-1.110814	0.821998
H	1.847265	0.179072	-2.272663
H	3.586777	0.270677	-2.534749
H	2.802049	-1.292323	-2.477927
H	-0.350485	0.830414	-1.418329
H	-0.235455	-0.912052	-1.287344
H	-2.576791	-1.068120	-0.544254
H	-2.415284	-0.319694	-2.120092
H	1.472950	-3.043372	-2.157156
H	3.672328	-3.941560	1.313273
H	-2.459128	2.267293	-2.238763
H	-3.711346	0.084902	1.222168
H	3.118924	-5.175638	-2.632009
H	-3.643885	4.253146	-1.421525
H	-4.897937	2.066743	2.049406

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	1.735315
O2	C7	1.408446
O2	C9	1.407417
O3	C15	1.215876
N4	C7	1.491070
N4	C8	1.489015
N4	C15	1.332157
N5	C15	1.429555
N5	C18	1.373228
N5	C19	1.356331
N6	C22	1.369699
N6	C19	1.303162
C7	C11	1.525775
C7	C10	1.525548
C8	C9	1.530916
C8	C13	1.524043
C8	C12	1.521674
C9	H26	1.096949
C9	H27	1.089359
C10	C14	1.521264
C10	H28	1.093847
C10	H29	1.090749
C11	H32	1.090639
C11	H31	1.090482
C11	H30	1.086439
C12	H33	1.091433
C12	H35	1.090309
C12	H34	1.088204
C13	H37	1.090712
C13	H36	1.089457
C13	H38	1.087483
C14	C16	1.531742
C14	H40	1.093008
C14	H39	1.092609
C16	C17	1.502316
C16	H41	1.092621
C16	H42	1.092267
C17	C20	1.393655
C17	C21	1.391626
C18	C22	1.360371
C18	H43	1.076525
C19	H44	1.078825
C20	C23	1.386271
C20	H45	1.083545
C21	C24	1.388068
C21	H46	1.083237
C22	H47	1.078097
C23	C25	1.386429
C23	H48	1.081523
C24	C25	1.384518
C24	H49	1.081467

Solvation input


CPCM Dielectric	-0.03797303Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51204434	Eh
Nuclear Repulsion	2388.00267934	Eh
Electronic Energy	-3901.51472368	Eh
One Electron Energy	-6812.83228709	Eh
Two Electron Energy	2911.31756341	Eh
Potential Energy	-3021.68334448	Eh
Kinetic Energy	1508.17130014	Eh
Virial Ratio	2.00354121
Dispersion correction	-0.029205407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.14738	-24.97164	1.17573
y	-10.85105	12.29234	1.44129
z	-7.13352	5.98553	-1.14799
μ [Debye]			5.55575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51204434	Eh
Final Single Point Energy	-1513.54124975
CPCM Dielectric	-0.03797303	Eh
Nuclear Repulsion	2388.00267934	Eh
Dispersion correction	-0.029205407	Eh

Report data

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