oxpoconazole_CONF76_octanol

Title:	oxpoconazole_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211969
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_CONF76_octanol
Cl	-5.501121	3.152185	1.625223
O	2.036640	1.457262	0.557845
O	3.325651	-2.234776	-1.532928
N	2.643985	-0.598839	-0.118465
N	1.498867	-2.650546	-0.256061
N	-0.256976	-3.962261	-0.447616
C	1.628364	0.120821	0.711857
C	3.776762	0.302598	-0.445551
C	3.440559	1.469190	0.482061
C	0.190437	0.028960	0.208478
C	1.704616	-0.272947	2.185497
C	5.130836	-0.291399	-0.087299
C	3.735279	0.765357	-1.900486
C	-0.031810	0.413833	-1.247139
C	2.569130	-1.805909	-0.687358
C	-1.471365	0.156574	-1.702922
C	-2.495655	0.895681	-0.888012
C	1.360431	-3.289323	0.951447
C	0.512002	-3.115359	-1.067878
C	-2.661433	2.271744	-1.032290
C	-3.280459	0.236427	0.053315
C	0.267054	-4.087693	0.809811
C	-3.579745	2.972452	-0.266134
C	-4.205247	0.919062	0.831047
C	-4.346407	2.286227	0.663441
H	3.901251	1.343852	1.470126
H	3.765802	2.428324	0.079278
H	-0.390321	0.694751	0.853374
H	-0.205125	-0.968217	0.407134
H	1.217989	-1.225531	2.378652
H	1.184814	0.478402	2.781159
H	2.731006	-0.343023	2.546098
H	5.454024	-1.051438	-0.795077
H	5.121687	-0.730302	0.911454
H	5.881494	0.501144	-0.092482
H	2.792588	1.260392	-2.137162
H	4.538644	1.483072	-2.074758
H	3.874433	-0.057634	-2.597720
H	0.215762	1.467100	-1.397028
H	0.630970	-0.149669	-1.909314
H	-1.679023	-0.915855	-1.659679
H	-1.559784	0.444078	-2.753451
H	2.055060	-3.158241	1.762983
H	0.402927	-2.781842	-2.088538
H	-2.067721	2.813677	-1.759266
H	-3.175288	-0.833708	0.187102
H	-0.161418	-4.752320	1.543565
H	-3.696904	4.039977	-0.396410
H	-4.806145	0.386164	1.555823

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	1.734437
O2	C9	1.406014
O2	C7	1.405875
O3	C15	1.212947
N4	C7	1.496272
N4	C8	1.484169
N4	C15	1.336511
N5	C15	1.429997
N5	C18	1.373054
N5	C19	1.359780
N6	C22	1.368014
N6	C19	1.301267
C7	C11	1.527247
C7	C10	1.526258
C8	C9	1.527885
C8	C13	1.527319
C8	C12	1.521412
C9	H26	1.097369
C9	H27	1.089934
C10	C14	1.521953
C10	H28	1.093823
C10	H29	1.091007
C11	H31	1.090657
C11	H32	1.090147
C11	H30	1.086983
C12	H35	1.091622
C12	H34	1.090975
C12	H33	1.087685
C13	H37	1.091275
C13	H36	1.090753
C13	H38	1.087572
C14	C16	1.531744
C14	H40	1.093292
C14	H39	1.092305
C16	C17	1.503172
C16	H41	1.093204
C16	H42	1.092743
C17	C20	1.393502
C17	C21	1.391628
C18	C22	1.361223
C18	H43	1.076235
C19	H44	1.079295
C20	C23	1.386104
C20	H45	1.083826
C21	C24	1.387837
C21	H46	1.083581
C22	H47	1.078755
C23	C25	1.386645
C23	H48	1.081808
C24	C25	1.384615
C24	H49	1.081831

Solvation input


CPCM Dielectric	-0.03049822Eh
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	-1513.52168465	Eh
Nuclear Repulsion	2432.69661566	Eh
Electronic Energy	-3946.21830032	Eh
One Electron Energy	-6902.25258869	Eh
Two Electron Energy	2956.03428837	Eh
Potential Energy	-3021.67883123	Eh
Kinetic Energy	1508.15714657	Eh
Virial Ratio	2.00355702
Dispersion correction	-0.030308948	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.99763	-30.15401	1.84362
y	-3.83777	5.30075	1.46298
z	-5.07792	5.94110	0.86318
μ [Debye]			6.37193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52168465	Eh
Final Single Point Energy	-1513.5519936
CPCM Dielectric	-0.03049822	Eh
Nuclear Repulsion	2432.69661566	Eh
Dispersion correction	-0.030308948	Eh

Report data

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