oxpoconazole_CONF163_octanol

Title:	oxpoconazole_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212176
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_CONF163_octanol
Cl	-5.508954	4.241424	1.169014
O	1.175413	1.205483	0.224156
O	1.314510	-2.675461	1.625474
N	1.833502	-0.947476	0.247832
N	2.624339	-3.119047	-0.172819
N	4.070227	-4.706576	-0.651509
C	0.954567	0.027783	0.957612
C	2.746263	-0.244819	-0.693723
C	2.509052	1.190725	-0.213668
C	-0.528781	-0.328639	0.881732
C	1.384238	0.232675	2.409665
C	4.217321	-0.600461	-0.528281
C	2.317816	-0.377991	-2.151278
C	-1.116066	-0.614139	-0.497829
C	1.871887	-2.222005	0.648196
C	-1.442250	0.598519	-1.380356
C	-2.450262	1.523344	-0.759412
C	2.273153	-3.602398	-1.410027
C	3.697586	-3.840269	0.245360
C	-2.057952	2.663027	-0.061400
C	-3.812963	1.243873	-0.841073
C	3.182411	-4.577037	-1.684303
C	-2.988319	3.502283	0.535214
C	-4.758858	2.069433	-0.252819
C	-4.335305	3.196729	0.433289
H	3.206487	1.458999	0.590738
H	2.627433	1.918449	-1.016576
H	-1.075604	0.487023	1.363944
H	-0.697521	-1.196265	1.518937
H	2.448139	0.458225	2.495548
H	1.180014	-0.639574	3.024610
H	0.828689	1.073010	2.828347
H	4.506628	-0.659777	0.521703
H	4.817913	0.187258	-0.987650
H	4.492474	-1.529977	-1.023068
H	1.272984	-0.104971	-2.298527
H	2.924081	0.289310	-2.765862
H	2.467662	-1.383578	-2.536828
H	-0.458565	-1.285615	-1.057320
H	-2.040574	-1.178518	-0.348329
H	-1.836763	0.222720	-2.327925
H	-0.536448	1.153152	-1.621700
H	1.408374	-3.252751	-1.947227
H	4.167746	-3.664471	1.200691
H	-1.005816	2.904983	0.024108
H	-4.151063	0.366837	-1.380681
H	3.238473	-5.193897	-2.567597
H	-2.660850	4.383496	1.070547
H	-5.811904	1.835678	-0.334408

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	1.734973
O2	C7	1.404887
O2	C9	1.403745
O3	C15	1.212998
N4	C7	1.492463
N4	C8	1.487745
N4	C15	1.336484
N5	C15	1.430012
N5	C18	1.373915
N5	C19	1.359005
N6	C22	1.368087
N6	C19	1.301431
C7	C11	1.528089
C7	C10	1.527454
C8	C9	1.532158
C8	C13	1.525047
C8	C12	1.522453
C9	H26	1.097932
C9	H27	1.090072
C10	C14	1.526304
C10	H28	1.094006
C10	H29	1.089623
C11	H30	1.090933
C11	H32	1.090913
C11	H31	1.086592
C12	H34	1.091894
C12	H33	1.090726
C12	H35	1.088358
C13	H37	1.091128
C13	H36	1.089906
C13	H38	1.087340
C14	C16	1.534858
C14	H39	1.093717
C14	H40	1.093430
C16	C17	1.502319
C16	H41	1.093047
C16	H42	1.089193
C17	C21	1.393458
C17	C20	1.392841
C18	C22	1.360845
C18	H43	1.076420
C19	H44	1.079172
C20	C23	1.387761
C20	H45	1.082979
C21	C24	1.386474
C21	H46	1.083827
C22	H47	1.078827
C23	C25	1.384963
C23	H48	1.081829
C24	C25	1.385979
C24	H49	1.081760

Solvation input


CPCM Dielectric	-0.03014409Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1513.51921920	Eh
Nuclear Repulsion	2410.67695877	Eh
Electronic Energy	-3924.19617797	Eh
One Electron Energy	-6857.92822036	Eh
Two Electron Energy	2933.73204238	Eh
Potential Energy	-3021.67569231	Eh
Kinetic Energy	1508.15647311	Eh
Virial Ratio	2.00355583
Dispersion correction	-0.030482341	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.39503	-24.56601	0.82902
y	-8.82847	10.37424	1.54576
z	-8.82246	7.53520	-1.28726
μ [Debye]			5.53021

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.5192192	Eh
Final Single Point Energy	-1513.54970154
CPCM Dielectric	-0.03014409	Eh
Nuclear Repulsion	2410.67695877	Eh
Dispersion correction	-0.030482341	Eh

Report data

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