oxpoconazole_CONF323_octanol

Title:	oxpoconazole_CONF323_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435762
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24ClN3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
oxpoconazole_CONF323_octanol
Cl	-6.139274	0.926313	1.132214
O	2.763321	1.550044	0.227608
O	0.177899	-1.621861	0.782536
N	2.084515	-0.599184	0.096453
N	1.724818	-2.886857	-0.288899
N	2.217366	-5.030333	-0.317769
C	1.626279	0.766775	0.495217
C	3.537898	-0.584052	-0.223046
C	3.892980	0.744778	0.443985
C	0.491396	1.249634	-0.405624
C	1.279825	0.851024	1.981185
C	4.346572	-1.706836	0.409043
C	3.805380	-0.488091	-1.722504
C	0.192410	2.740049	-0.282941
C	1.264973	-1.644658	0.244193
C	-1.018781	3.161108	-1.123032
C	-2.314172	2.613451	-0.593390
C	1.907974	-3.222991	-1.607465
C	1.900892	-4.020600	0.439616
C	-2.923147	3.200350	0.514566
C	-2.920690	1.494223	-1.155884
C	2.212915	-4.549412	-1.598390
C	-4.095683	2.691977	1.050365
C	-4.094422	0.967604	-0.633716
C	-4.672081	1.572786	0.469376
H	4.100199	0.607437	1.513499
H	4.762182	1.220617	-0.009777
H	-0.404213	0.671558	-0.172363
H	0.751817	1.023278	-1.444293
H	0.314625	0.405537	2.204994
H	1.241203	1.897977	2.282879
H	2.028852	0.357739	2.602075
H	4.281988	-2.645614	-0.138114
H	4.064043	-1.880360	1.448002
H	5.399113	-1.416396	0.403416
H	3.237268	0.318987	-2.185764
H	4.864980	-0.289034	-1.890261
H	3.572602	-1.413477	-2.244258
H	0.009087	3.016214	0.759084
H	1.057079	3.320225	-0.610513
H	-0.874067	2.843467	-2.158994
H	-1.066922	4.252484	-1.138650
H	1.754579	-2.525235	-2.412054
H	1.808923	-4.029101	1.514739
H	-2.479674	4.077543	0.971485
H	-2.475882	1.017417	-2.021222
H	2.419267	-5.181423	-2.447999
H	-4.552695	3.166856	1.908259
H	-4.547349	0.095792	-1.086503

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	1.734917
O2	C9	1.404066
O2	C7	1.406410
O3	C15	1.213286
N4	C7	1.494937
N4	C8	1.488164
N4	C15	1.336597
N5	C18	1.373007
N5	C19	1.359084
N5	C15	1.427832
N6	C22	1.367953
N6	C19	1.301287
C7	C11	1.528146
C7	C10	1.527294
C8	C13	1.526149
C8	C9	1.528660
C8	C12	1.521228
C9	H26	1.098027
C9	H27	1.089878
C10	H28	1.091191
C10	H29	1.094481
C10	C14	1.525051
C11	H32	1.090814
C11	H31	1.090239
C11	H30	1.086352
C12	H33	1.088511
C12	H34	1.090582
C12	H35	1.091893
C13	H38	1.087544
C13	H37	1.091109
C13	H36	1.090292
C14	H39	1.093476
C14	C16	1.532980
C14	H40	1.091586
C16	H41	1.093186
C16	H42	1.092549
C16	C17	1.502826
C17	C20	1.393868
C17	C21	1.391738
C18	C22	1.361053
C18	H43	1.075991
C19	H44	1.079083
C20	H45	1.083933
C20	C23	1.385772
C21	H46	1.083516
C21	C24	1.388393
C22	H47	1.078821
C23	H48	1.081828
C23	C25	1.386496
C24	H49	1.081765
C24	C25	1.384466

Solvation input


CPCM Dielectric	-0.03269161Eh
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	-1513.52234521	Eh
Nuclear Repulsion	2385.96092511	Eh
Electronic Energy	-3899.48327032	Eh
One Electron Energy	-6809.17570589	Eh
Two Electron Energy	2909.69243557	Eh
Potential Energy	-3021.67456960	Eh
Kinetic Energy	1508.15222438	Eh
Virial Ratio	2.00356073
Dispersion correction	-0.028254371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.98483	-33.42225	2.56257
y	7.56889	-5.32961	2.23928
z	-5.89280	5.09327	-0.79953
μ [Debye]			8.88554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52234521	Eh
Final Single Point Energy	-1513.55059958
CPCM Dielectric	-0.03269161	Eh
Nuclear Repulsion	2385.96092511	Eh
Dispersion correction	-0.028254371	Eh

Report data

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