tebuconazole_CONF281_water

Title:	tebuconazole_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433589
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_CONF281_water
Cl	5.399300	2.187914	-0.472534
O	-2.300320	-0.930969	1.687166
N	-1.360419	-2.699710	-0.436999
N	-0.479864	-2.768206	-1.440196
N	0.170842	-4.078235	0.260376
C	-2.294065	-0.504193	0.335516
C	-3.506613	0.454740	0.053994
C	-0.913020	0.078957	-0.023273
C	-2.493206	-1.802207	-0.473407
C	-3.665632	1.502115	1.165303
C	-3.335392	1.175413	-1.285471
C	-4.830035	-0.323722	0.013910
C	-0.448981	1.355179	0.687860
C	1.010720	1.593662	0.420651
C	-0.955192	-3.477483	0.566516
C	1.986469	0.908867	1.141606
C	1.422880	2.466557	-0.581032
C	0.412043	-3.604572	-0.975441
C	3.335391	1.085146	0.876362
C	2.768481	2.657213	-0.862915
C	3.714568	1.960586	-0.129701
H	-0.848660	0.238036	-1.102098
H	-0.171882	-0.690356	0.207600
H	-3.351137	-2.349484	-0.086844
H	-2.687751	-1.583988	-1.521019
H	-3.930523	1.049622	2.122263
H	-4.482686	2.176997	0.903963
H	-2.786771	2.124788	1.319302
H	-4.238627	1.742354	-1.518846
H	-3.171587	0.484104	-2.114762
H	-2.507359	1.885634	-1.277992
H	-4.921207	-0.969249	-0.860642
H	-4.972071	-0.936449	0.905908
H	-5.663659	0.379498	-0.030253
H	-0.602162	1.279452	1.768087
H	-1.016837	2.221150	0.349139
H	-2.055121	-0.191816	2.253523
H	-1.508890	-3.593700	1.483452
H	1.693525	0.225231	1.929723
H	0.685511	3.014372	-1.155299
H	1.273298	-3.889941	-1.558980
H	4.078510	0.547517	1.449393
H	3.069481	3.341864	-1.644191

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	1.734224
O2	H37	0.962928
O2	C6	1.417439
N3	C9	1.445698
N3	N4	1.336590
N3	C15	1.332735
N4	C18	1.308053
N5	C15	1.312470
N5	C18	1.345280
C6	C9	1.542353
C6	C7	1.571331
C6	C8	1.541453
C7	C10	1.535347
C7	C11	1.530638
C7	C12	1.535922
C8	H23	1.092900
C8	H22	1.092388
C8	C13	1.532901
C9	H25	1.087639
C9	H24	1.088572
C10	H28	1.088041
C10	H27	1.091486
C10	H26	1.091187
C11	H31	1.090921
C11	H30	1.092000
C11	H29	1.091659
C12	H33	1.091453
C12	H32	1.090806
C12	H34	1.091512
C13	H36	1.089540
C13	C14	1.502998
C13	H35	1.093659
C14	C16	1.393128
C14	C17	1.391111
C15	H38	1.077432
C16	C19	1.386008
C16	H39	1.083653
C17	C20	1.387966
C17	H40	1.083327
C18	H41	1.078755
C19	C21	1.386482
C19	H42	1.081497
C20	C21	1.384909
C20	H43	1.081545

Solvation input


CPCM Dielectric	-0.03171310Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1322.72843576	Eh
Nuclear Repulsion	1831.92902505	Eh
Electronic Energy	-3154.65746081	Eh
One Electron Energy	-5445.37235497	Eh
Two Electron Energy	2290.71489416	Eh
Potential Energy	-2640.92835018	Eh
Kinetic Energy	1318.19991442	Eh
Virial Ratio	2.00343538
Dispersion correction	-0.023347084	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.00185	40.54074	-2.46111
y	2.98153	-1.40073	1.58080
z	2.32109	-1.89027	0.43082
μ [Debye]			7.51512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72843576	Eh
Final Single Point Energy	-1322.75178284
CPCM Dielectric	-0.0317131	Eh
Nuclear Repulsion	1831.92902505	Eh
Dispersion correction	-0.023347084	Eh

Report data

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