tebuconazole_CONF1_octanol

Title:	tebuconazole_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206521
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_CONF1_octanol
Cl	4.899317	0.362385	0.567805
O	-1.597196	0.527424	1.223789
N	-0.618503	-1.886759	-0.060530
N	0.234456	-1.545830	0.911865
N	1.284042	-2.759251	-0.639624
C	-2.220509	0.019920	0.066344
C	-3.745579	0.337499	0.233668
C	-1.646089	0.663025	-1.231970
C	-2.015308	-1.509398	-0.003299
C	-4.285040	-0.193509	1.568096
C	-3.962115	1.855375	0.224042
C	-4.580611	-0.285232	-0.890154
C	-0.715086	1.863376	-1.035865
C	0.685417	1.500419	-0.618927
C	0.024097	-2.609451	-0.978594
C	1.504931	0.773763	-1.480816
C	1.209424	1.879119	0.613111
C	1.363350	-2.084320	0.520393
C	2.797899	0.422857	-1.129535
C	2.502852	1.540138	0.984545
C	3.286478	0.809815	0.107966
H	-2.466120	0.981825	-1.875611
H	-1.114854	-0.083614	-1.828878
H	-2.457408	-2.006396	0.860246
H	-2.480533	-1.919569	-0.897483
H	-5.343099	0.061409	1.661308
H	-3.771390	0.239777	2.425402
H	-4.221265	-1.279702	1.654059
H	-3.415458	2.351820	1.026197
H	-5.021712	2.077067	0.369886
H	-3.671626	2.320757	-0.719131
H	-5.619029	0.040067	-0.801526
H	-4.244829	0.004354	-1.887289
H	-4.592709	-1.376072	-0.849791
H	-1.143901	2.572873	-0.327795
H	-0.659239	2.388434	-1.993748
H	-0.734875	0.100080	1.341079
H	-0.460971	-3.003461	-1.857960
H	1.132585	0.471663	-2.452978
H	0.600605	2.449193	1.304115
H	2.270995	-1.986506	1.094718
H	3.413517	-0.146015	-1.813323
H	2.889464	1.842672	1.948695

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	1.735769
O2	C6	1.409169
O2	H37	0.969524
N3	C9	1.448013
N3	N4	1.337656
N3	C15	1.333439
N4	C18	1.310581
N5	C18	1.344418
N5	C15	1.313317
C6	C7	1.566746
C6	C8	1.558577
C6	C9	1.544594
C7	C10	1.534173
C7	C11	1.533274
C7	C12	1.532334
C8	C13	1.531687
C8	H23	1.093609
C8	H22	1.090118
C9	H24	1.090032
C9	H25	1.088228
C10	H26	1.092319
C10	H28	1.091454
C10	H27	1.089287
C11	H30	1.092320
C11	H31	1.091118
C11	H29	1.090295
C12	H32	1.091781
C12	H34	1.091654
C12	H33	1.091278
C13	C14	1.505651
C13	H36	1.093775
C13	H35	1.090244
C14	C16	1.393731
C14	C17	1.391372
C15	H38	1.078805
C16	C19	1.385027
C16	H39	1.083976
C17	C20	1.387742
C17	H40	1.083112
C18	H41	1.078534
C19	C21	1.385588
C19	H42	1.081743
C20	C21	1.384136
C20	H43	1.081934

Solvation input


CPCM Dielectric	-0.02371051Eh
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	-1322.73613506	Eh
Nuclear Repulsion	1941.74327835	Eh
Electronic Energy	-3264.47941341	Eh
One Electron Energy	-5665.57269662	Eh
Two Electron Energy	2401.09328321	Eh
Potential Energy	-2640.90925172	Eh
Kinetic Energy	1318.17311666	Eh
Virial Ratio	2.00346162
Dispersion correction	-0.027778695	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.26828	42.93931	-2.32898
y	5.17552	-5.32296	-0.14744
z	-4.28837	3.04124	-1.24714
μ [Debye]			6.72555

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73613506	Eh
Final Single Point Energy	-1322.76391375
CPCM Dielectric	-0.02371051	Eh
Nuclear Repulsion	1941.74327835	Eh
Dispersion correction	-0.027778695	Eh

Report data

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