oxpoconazole_CONF281_octanol

Title:	oxpoconazole_CONF281_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212092
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_CONF281_octanol
Cl	-5.711425	2.659184	-2.337401
O	2.923118	1.409404	0.661976
O	2.672321	-2.652763	-1.147465
N	2.384240	-0.643166	-0.132024
N	1.625737	-2.638473	0.863496
N	-0.020830	-3.522835	2.027800
C	2.398100	0.181147	1.116421
C	2.948130	0.122827	-1.268805
C	2.748507	1.531972	-0.728612
C	1.022603	0.414221	1.748947
C	3.370798	-0.362745	2.153245
C	4.436326	-0.159114	-1.469142
C	2.167750	-0.061976	-2.561035
C	-0.087909	0.885208	0.820833
C	2.281528	-1.976389	-0.221689
C	-1.435942	0.951835	1.543211
C	-2.536795	1.377612	0.614755
C	2.173652	-3.665851	1.594246
C	0.295099	-2.618838	1.148929
C	-2.809371	2.725732	0.397046
C	-3.272592	0.435826	-0.099616
C	1.146282	-4.175645	2.323808
C	-3.781741	3.129128	-0.505904
C	-4.249364	0.817806	-1.007139
C	-4.494031	2.167188	-1.204216
H	3.491710	2.230649	-1.115306
H	1.756219	1.919345	-0.986555
H	1.175304	1.162446	2.532546
H	0.708026	-0.485619	2.279402
H	4.342899	-0.578611	1.709269
H	3.000798	-1.266654	2.632823
H	3.515272	0.379700	2.939057
H	4.623139	-1.196278	-1.738087
H	5.017027	0.073721	-0.575255
H	4.818118	0.464435	-2.279142
H	1.092299	0.013304	-2.393442
H	2.446914	0.729433	-3.259381
H	2.376290	-1.012214	-3.046786
H	0.140783	1.877458	0.425983
H	-0.178742	0.224271	-0.046768
H	-1.362040	1.648248	2.382441
H	-1.671527	-0.025709	1.973871
H	3.220662	-3.913855	1.545539
H	-0.387152	-1.943517	0.657002
H	-2.256906	3.482260	0.941851
H	-3.088617	-0.621339	0.052309
H	1.184392	-4.977063	3.044705
H	-3.979451	4.181561	-0.659056
H	-4.810521	0.069125	-1.550198

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	1.734421
O2	C7	1.410950
O2	C9	1.406857
O3	C15	1.211306
N4	C7	1.496095
N4	C8	1.482224
N4	C15	1.340177
N5	C15	1.430400
N5	C18	1.374668
N5	C19	1.361049
N6	C22	1.369647
N6	C19	1.299783
C7	C10	1.531798
C7	C11	1.522158
C8	C12	1.527859
C8	C9	1.522284
C8	C13	1.520856
C9	H27	1.096005
C9	H26	1.090886
C10	C14	1.521993
C10	H28	1.094160
C10	H29	1.090896
C11	H32	1.090687
C11	H30	1.090272
C11	H31	1.088093
C12	H35	1.091182
C12	H34	1.091082
C12	H33	1.087630
C13	H37	1.091764
C13	H36	1.091031
C13	H38	1.087380
C14	C16	1.530837
C14	H40	1.094450
C14	H39	1.092139
C16	C17	1.501730
C16	H42	1.093874
C16	H41	1.093051
C17	C20	1.392524
C17	C21	1.392366
C18	C22	1.359279
C18	H43	1.077083
C19	H44	1.078664
C20	C23	1.386921
C20	H45	1.083681
C21	C24	1.386936
C21	H46	1.083755
C22	H47	1.078617
C23	C25	1.385758
C23	H48	1.081739
C24	C25	1.385472
C24	H49	1.081820

Solvation input


CPCM Dielectric	-0.02991816Eh
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	-1513.52012237	Eh
Nuclear Repulsion	2402.35040604	Eh
Electronic Energy	-3915.87052841	Eh
One Electron Energy	-6841.21519167	Eh
Two Electron Energy	2925.34466326	Eh
Potential Energy	-3021.67554150	Eh
Kinetic Energy	1508.15541912	Eh
Virial Ratio	2.00355713
Dispersion correction	-0.029275237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.61405	-29.92983	1.68422
y	-1.46868	3.10204	1.63336
z	7.90376	-7.47536	0.42839
μ [Debye]			6.06206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1513.52012237	Eh
Final Single Point Energy	-1513.54939761
CPCM Dielectric	-0.02991816	Eh
Nuclear Repulsion	2402.35040604	Eh
Dispersion correction	-0.029275237	Eh

Report data

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