tebuconazole_CONF57_octanol

Title:	tebuconazole_CONF57_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433626
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H22ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
tebuconazole_CONF57_octanol
Cl	5.089217	2.255326	-1.929146
O	-2.448543	-0.097382	1.766534
N	-1.362068	-2.580694	0.640288
N	-0.971955	-2.431432	1.909589
N	0.354756	-3.890644	0.865212
C	-2.375227	-0.319236	0.375733
C	-3.614107	0.414583	-0.237162
C	-1.031073	0.195340	-0.218661
C	-2.480784	-1.835751	0.094849
C	-4.905108	0.031138	0.498584
C	-3.443018	1.931807	-0.107731
C	-3.799481	0.076792	-1.720093
C	-0.244631	1.176521	0.655787
C	1.088775	1.478790	0.031239
C	-0.560042	-3.452322	0.030250
C	1.229162	2.462330	-0.944497
C	2.216168	0.741688	0.384087
C	0.062041	-3.232079	1.998827
C	2.451655	2.707703	-1.552261
C	3.448203	0.971735	-0.209299
C	3.553954	1.956365	-1.177741
H	-1.208562	0.654622	-1.192977
H	-0.366783	-0.646312	-0.432040
H	-3.400216	-2.247907	0.511032
H	-2.479189	-2.033980	-0.975047
H	-5.105520	-1.041546	0.481466
H	-5.756690	0.513072	0.013354
H	-4.901860	0.352283	1.539273
H	-2.627326	2.316056	-0.722568
H	-3.267982	2.241766	0.922743
H	-4.352319	2.433846	-0.445537
H	-2.899297	0.243783	-2.314304
H	-4.117422	-0.954598	-1.881642
H	-4.579379	0.711415	-2.145357
H	-0.078662	0.750077	1.645440
H	-0.805055	2.100420	0.805175
H	-1.843713	-0.711119	2.211955
H	-0.677868	-3.731910	-1.004943
H	0.373060	3.057472	-1.239916
H	2.138439	-0.028273	1.142854
H	0.619044	-3.343507	2.915865
H	2.540179	3.477985	-2.306492
H	4.311505	0.390064	0.084651

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	1.735229
O2	H37	0.969996
O2	C6	1.410291
N3	C9	1.450507
N3	C15	1.332339
N3	N4	1.336261
N4	C18	1.310781
N5	C18	1.343307
N5	C15	1.313828
C6	C8	1.557191
C6	C9	1.545916
C6	C7	1.564913
C7	C12	1.532172
C7	C11	1.532316
C7	C10	1.534613
C8	H23	1.093247
C8	C13	1.531622
C8	H22	1.091666
C9	H25	1.088106
C9	H24	1.090154
C10	H26	1.091379
C10	H27	1.092200
C10	H28	1.089118
C11	H30	1.090224
C11	H31	1.092238
C11	H29	1.091341
C12	H32	1.091469
C12	H34	1.091713
C12	H33	1.091307
C13	H35	1.090327
C13	C14	1.503130
C13	H36	1.090863
C14	C16	1.392523
C14	C17	1.392421
C15	H38	1.078739
C16	H39	1.083687
C16	C19	1.387110
C17	H40	1.083794
C17	C20	1.386701
C18	H41	1.078716
C19	H42	1.081682
C19	C21	1.385582
C20	C21	1.385121
C20	H43	1.081683

Solvation input


CPCM Dielectric	-0.02500021Eh
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	-1322.73950231	Eh
Nuclear Repulsion	1833.74936405	Eh
Electronic Energy	-3156.48886636	Eh
One Electron Energy	-5449.05608985	Eh
Two Electron Energy	2292.56722349	Eh
Potential Energy	-2640.91731626	Eh
Kinetic Energy	1318.17781395	Eh
Virial Ratio	2.00346060
Dispersion correction	-0.023419714	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.33917	39.67627	-1.66291
y	-0.23134	-0.04434	-0.27568
z	1.64451	-2.61961	-0.97510
μ [Debye]			4.94971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73950231	Eh
Final Single Point Energy	-1322.76292203
CPCM Dielectric	-0.02500021	Eh
Nuclear Repulsion	1833.74936405	Eh
Dispersion correction	-0.023419714	Eh

Report data

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