oxpoconazole_CONF285_water

Title:	oxpoconazole_CONF285_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211888
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_CONF285_water
Cl	-6.133751	0.760933	0.411061
O	2.854543	1.394919	0.809947
O	0.020429	-1.599036	0.489197
N	2.052807	-0.627472	0.212452
N	1.678840	-2.856410	-0.417484
N	1.773379	-4.584535	-1.776937
C	1.653078	0.661909	0.852632
C	3.404890	-0.508977	-0.395799
C	3.535932	1.014413	-0.361187
C	0.558567	1.358821	0.031992
C	1.280256	0.489221	2.314452
C	4.484388	-1.138419	0.478754
C	3.508659	-0.997375	-1.833170
C	0.290753	2.796225	0.460148
C	1.182489	-1.632974	0.133369
C	-0.805537	3.456418	-0.382610
C	-2.147799	2.803405	-0.210094
C	2.457003	-3.797322	0.210660
C	1.281997	-3.390696	-1.599587
C	-2.644098	1.901559	-1.147152
C	-2.915305	3.058189	0.924889
C	2.503522	-4.850789	-0.649035
C	-3.865831	1.268090	-0.966108
C	-4.138765	2.437629	1.124773
C	-4.603606	1.543237	0.172914
H	4.573967	1.337260	-0.290760
H	3.095477	1.471996	-1.255795
H	-0.358346	0.776515	0.113295
H	0.833822	1.348029	-1.027496
H	1.269662	1.459723	2.810058
H	2.006500	-0.139295	2.829976
H	0.293129	0.050232	2.432296
H	4.415556	-2.223833	0.499094
H	4.438859	-0.772276	1.504506
H	5.466501	-0.888228	0.075808
H	2.642580	-0.704855	-2.427623
H	4.387532	-0.536755	-2.287835
H	3.645402	-2.074255	-1.910841
H	-0.002956	2.837034	1.512638
H	1.199528	3.393420	0.365966
H	-0.515883	3.435716	-1.436158
H	-0.874219	4.508863	-0.098753
H	2.859501	-3.653819	1.198627
H	0.650140	-2.853590	-2.289503
H	-2.071490	1.684777	-2.040746
H	-2.557904	3.758650	1.670373
H	3.017304	-5.788107	-0.508936
H	-4.232495	0.571020	-1.707229
H	-4.721151	2.652749	2.010353

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	1.734952
O2	C7	1.408064
O2	C9	1.407349
O3	C15	1.215791
N4	C7	1.494027
N4	C8	1.487326
N4	C15	1.332194
N5	C15	1.430594
N5	C18	1.373105
N5	C19	1.356582
N6	C22	1.369731
N6	C19	1.303135
C7	C10	1.535282
C7	C11	1.518465
C8	C9	1.529407
C8	C12	1.525240
C8	C13	1.521623
C9	H27	1.097135
C9	H26	1.089361
C10	C14	1.523539
C10	H29	1.094713
C10	H28	1.089229
C11	H31	1.090059
C11	H30	1.089776
C11	H32	1.086747
C12	H35	1.090645
C12	H34	1.090092
C12	H33	1.087784
C13	H37	1.091471
C13	H36	1.090429
C13	H38	1.088302
C14	C16	1.532301
C14	H39	1.093465
C14	H40	1.091505
C16	C17	1.502616
C16	H41	1.092836
C16	H42	1.092214
C17	C21	1.393616
C17	C20	1.392019
C18	C22	1.360526
C18	H43	1.076418
C19	H44	1.078754
C20	C23	1.388053
C20	H45	1.083229
C21	C24	1.386327
C21	H46	1.083572
C22	H47	1.078037
C23	C25	1.384698
C23	H48	1.081485
C24	C25	1.386380
C24	H49	1.081528

Solvation input


CPCM Dielectric	-0.04024768Eh
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	-1513.51183597	Eh
Nuclear Repulsion	2394.59220279	Eh
Electronic Energy	-3908.10403877	Eh
One Electron Energy	-6826.44094821	Eh
Two Electron Energy	2918.33690944	Eh
Potential Energy	-3021.67465505	Eh
Kinetic Energy	1508.16281908	Eh
Virial Ratio	2.00354671
Dispersion correction	-0.028519205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.20062	-33.30830	2.89232
y	8.09299	-5.75757	2.33542
z	-0.62457	0.65065	0.02609
μ [Debye]			9.44933

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51183597	Eh
Final Single Point Energy	-1513.54035518
CPCM Dielectric	-0.04024768	Eh
Nuclear Repulsion	2394.59220279	Eh
Dispersion correction	-0.028519205	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License