oxpoconazole_CONF292_water

Title:	oxpoconazole_CONF292_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211883
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_CONF292_water
Cl	-6.165123	0.891806	1.105978
O	2.739029	1.509817	0.493657
O	0.145641	-1.714567	0.582814
N	2.082470	-0.618583	0.122837
N	1.762848	-2.842930	-0.537640
N	2.297994	-4.255146	-2.138468
C	1.595683	0.699362	0.630699
C	3.551223	-0.574017	-0.114872
C	3.864642	0.688385	0.688418
C	0.499515	1.261134	-0.271885
C	1.181758	0.633221	2.099139
C	4.326131	-1.751562	0.458258
C	3.899749	-0.345688	-1.582694
C	0.198618	2.739024	-0.048724
C	1.264467	-1.672594	0.109484
C	-0.983361	3.214144	-0.900794
C	-2.293875	2.645611	-0.435503
C	1.924940	-4.065599	0.065648
C	1.986161	-3.020183	-1.865485
C	-2.891623	1.562152	-1.072254
C	-2.924137	3.175328	0.689284
C	2.277379	-4.913230	-0.936764
C	-4.079712	1.015318	-0.605587
C	-4.111240	2.646473	1.169975
C	-4.679145	1.564378	0.514824
H	4.019337	0.453544	1.748367
H	4.750078	1.204395	0.321032
H	-0.406555	0.673270	-0.118816
H	0.798343	1.116400	-1.314247
H	0.240710	0.107939	2.235183
H	1.057222	1.644286	2.486345
H	1.936280	0.136927	2.710133
H	5.374815	-1.462355	0.544003
H	4.295948	-2.635735	-0.175678
H	3.978398	-2.022686	1.455472
H	3.338908	0.486491	-2.008449
H	4.961946	-0.115309	-1.670442
H	3.717294	-1.227889	-2.192279
H	-0.022592	2.940056	1.002785
H	1.072733	3.339455	-0.304589
H	-0.809496	2.948001	-1.946146
H	-1.027370	4.304385	-0.859853
H	1.806500	-4.205238	1.126852
H	1.847941	-2.229537	-2.584951
H	-2.428605	1.130588	-1.951321
H	-2.484108	4.022230	1.202437
H	2.516478	-5.961363	-0.857047
H	-4.527140	0.171774	-1.113173
H	-4.585635	3.075635	2.042088

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	1.734920
O2	C7	1.408140
O2	C9	1.407014
O3	C15	1.215555
N4	C7	1.493943
N4	C8	1.488532
N4	C15	1.334259
N5	C15	1.427179
N5	C18	1.373008
N5	C19	1.358109
N6	C22	1.370253
N6	C19	1.302649
C7	C11	1.527097
C7	C10	1.527033
C8	C9	1.528779
C8	C13	1.525813
C8	C12	1.521701
C9	H26	1.096619
C9	H27	1.088685
C10	C14	1.524631
C10	H29	1.093967
C10	H28	1.090861
C11	H32	1.090378
C11	H31	1.089812
C11	H30	1.086278
C12	H33	1.091206
C12	H35	1.090350
C12	H34	1.088369
C13	H37	1.090430
C13	H36	1.090106
C13	H38	1.087733
C14	C16	1.532591
C14	H39	1.093169
C14	H40	1.090899
C16	C17	1.502389
C16	H41	1.092622
C16	H42	1.091897
C17	C21	1.393907
C17	C20	1.391631
C18	C22	1.359236
C18	H43	1.076885
C19	H44	1.077895
C20	C23	1.388654
C20	H45	1.083232
C21	C24	1.385628
C21	H46	1.083603
C22	H47	1.078010
C23	C25	1.384235
C23	H48	1.081389
C24	C25	1.386603
C24	H49	1.081578

Solvation input


CPCM Dielectric	-0.03853740Eh
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	-1513.51126894	Eh
Nuclear Repulsion	2387.05710941	Eh
Electronic Energy	-3900.56837835	Eh
One Electron Energy	-6811.49736421	Eh
Two Electron Energy	2910.92898585	Eh
Potential Energy	-3021.68060320	Eh
Kinetic Energy	1508.16933425	Eh
Virial Ratio	2.00354200
Dispersion correction	-0.028280904	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.03463	-33.29950	2.73512
y	6.49930	-4.69019	1.80911
z	-1.89776	2.53645	0.63869
μ [Debye]			8.49192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.51126894	Eh
Final Single Point Energy	-1513.53954985
CPCM Dielectric	-0.0385374	Eh
Nuclear Repulsion	2387.05710941	Eh
Dispersion correction	-0.028280904	Eh

Report data

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