tebuconazole_CONF54_octanol

Title:	tebuconazole_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206455
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF54_octanol
Cl	5.137559	2.714987	-0.990575
O	-2.402584	-0.757871	1.649498
N	-1.397686	-2.661662	-0.343789
N	-1.002734	-3.011959	0.883614
N	0.278227	-4.008228	-0.648222
C	-2.346790	-0.439310	0.276657
C	-3.574231	0.493326	0.000433
C	-0.991918	0.226423	-0.095523
C	-2.493064	-1.735028	-0.555937
C	-3.367558	1.858870	0.664266
C	-3.788588	0.719190	-1.499997
C	-4.864708	-0.106505	0.575858
C	-0.228807	0.893165	1.053690
C	1.113969	1.369519	0.575125
C	-0.621879	-3.260849	-1.246248
C	2.220760	0.524932	0.620350
C	1.282124	2.640046	0.031202
C	0.004455	-3.818641	0.653043
C	3.459094	0.926987	0.143375
C	2.512119	3.062424	-0.452308
C	3.593241	2.197976	-0.392075
H	-1.142085	0.955621	-0.894731
H	-0.318305	-0.517291	-0.530135
H	-3.424768	-2.248863	-0.317797
H	-2.495428	-1.514248	-1.621396
H	-4.273882	2.458552	0.555307
H	-2.558900	2.429987	0.205650
H	-3.164579	1.775359	1.732342
H	-4.543361	1.493569	-1.650887
H	-4.153430	-0.172935	-2.012342
H	-2.886692	1.053501	-2.015967
H	-4.836930	-0.189488	1.661533
H	-5.709209	0.538223	0.322731
H	-5.096275	-1.093433	0.171328
H	-0.083584	0.183785	1.869316
H	-0.794136	1.729674	1.466151
H	-1.815639	-1.511940	1.817981
H	-0.747340	-3.126207	-2.309235
H	2.121986	-0.469425	1.040664
H	0.441438	3.322324	-0.016860
H	0.558144	-4.281661	1.454818
H	4.306229	0.256100	0.193966
H	2.622124	4.055208	-0.867784

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	C21	1.735056
O2	C6	1.410421
O2	H37	0.970315
N3	C9	1.450348
N3	N4	1.336119
N3	C15	1.332417
N4	C18	1.310850
N5	C18	1.343200
N5	C15	1.313926
C6	C7	1.566117
C6	C8	1.554798
C6	C9	1.547092
C7	C12	1.535006
C7	C11	1.532401
C7	C10	1.532351
C8	C13	1.532179
C8	H23	1.093505
C8	H22	1.092251
C9	H24	1.090325
C9	H25	1.088096
C10	H26	1.092206
C10	H27	1.091069
C10	H28	1.090395
C11	H29	1.091839
C11	H30	1.091556
C11	H31	1.091515
C12	H33	1.092213
C12	H34	1.091464
C12	H32	1.089196
C13	C14	1.502992
C13	H35	1.090667
C13	H36	1.090627
C14	C16	1.392968
C14	C17	1.392253
C15	H38	1.078800
C16	C19	1.386587
C16	H39	1.084051
C17	C20	1.387470
C17	H40	1.083774
C18	H41	1.078797
C19	C21	1.385682
C19	H42	1.081798
C20	C21	1.385541
C20	H43	1.081823

Solvation input


CPCM Dielectric	-0.02501847Eh
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	-1322.73944140	Eh
Nuclear Repulsion	1832.06981417	Eh
Electronic Energy	-3154.80925557	Eh
One Electron Energy	-5445.69485625	Eh
Two Electron Energy	2290.88560068	Eh
Potential Energy	-2640.91079736	Eh
Kinetic Energy	1318.17135596	Eh
Virial Ratio	2.00346547
Dispersion correction	-0.023326176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.23779	39.55963	-1.67816
y	-0.17847	0.32558	0.14711
z	1.95416	-2.95228	-0.99813
μ [Debye]			4.97706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7394414	Eh
Final Single Point Energy	-1322.76276757
CPCM Dielectric	-0.02501847	Eh
Nuclear Repulsion	1832.06981417	Eh
Dispersion correction	-0.023326176	Eh

Report data

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