tebuconazole_CONF163_octanol

Title:	tebuconazole_CONF163_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433648
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_CONF163_octanol
Cl	5.189823	2.904633	-1.244662
O	-2.477641	0.643158	1.937905
N	-1.529509	-2.601488	0.447123
N	-0.333440	-2.566992	-0.142129
N	-1.427400	-4.430385	-0.719676
C	-2.149396	-0.134756	0.797553
C	-3.279948	0.006528	-0.284954
C	-0.818975	0.440216	0.296608
C	-1.980092	-1.571395	1.354310
C	-4.623858	-0.504631	0.254425
C	-3.464808	1.486526	-0.652973
C	-2.978716	-0.752243	-1.583898
C	0.344593	0.385403	1.291153
C	1.570196	1.011377	0.690100
C	-2.167143	-3.722070	0.099368
C	2.388946	0.278243	-0.166391
C	1.893585	2.343496	0.929174
C	-0.317073	-3.677105	-0.835784
C	3.501791	0.849301	-0.764521
C	3.002517	2.934149	0.340088
C	3.799094	2.178303	-0.504286
H	-0.978920	1.486564	0.027395
H	-0.517067	-0.069895	-0.616992
H	-1.285588	-1.532666	2.193707
H	-2.926796	-1.922353	1.765584
H	-4.610236	-1.563602	0.516877
H	-5.393995	-0.386632	-0.509793
H	-4.979044	0.051573	1.125647
H	-2.632973	1.877118	-1.241125
H	-3.583647	2.123640	0.224348
H	-4.362269	1.603372	-1.263757
H	-3.040318	-1.833948	-1.479274
H	-3.717888	-0.477242	-2.339110
H	-2.001391	-0.510127	-1.999665
H	0.574417	-0.647653	1.554780
H	0.080408	0.903309	2.214599
H	-3.327244	0.360784	2.291691
H	-3.152837	-3.974920	0.459282
H	2.153349	-0.760041	-0.371283
H	1.272907	2.937100	1.590099
H	0.530393	-3.956088	-1.443399
H	4.128657	0.263099	-1.423373
H	3.239657	3.970362	0.541406

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	1.734889
O2	C6	1.418907
O2	H37	0.962666
N3	C9	1.444682
N3	C15	1.335371
N3	N4	1.333787
N4	C18	1.309113
N5	C18	1.346751
N5	C15	1.311397
C6	C7	1.571601
C6	C9	1.550024
C6	C8	1.533479
C7	C11	1.536231
C7	C12	1.534187
C7	C10	1.535678
C8	H22	1.092201
C8	C13	1.531671
C8	H23	1.089048
C9	H25	1.090214
C9	H24	1.090148
C10	H26	1.091094
C10	H28	1.092954
C10	H27	1.091359
C11	H30	1.090747
C11	H29	1.091070
C11	H31	1.091855
C12	H33	1.091946
C12	H34	1.089333
C12	H32	1.088497
C13	H35	1.090653
C13	C14	1.501736
C13	H36	1.091225
C14	C17	1.391502
C14	C16	1.393346
C15	H38	1.079381
C16	H39	1.084214
C16	C19	1.386467
C17	H40	1.083711
C17	C20	1.387668
C18	H41	1.079456
C19	C21	1.386491
C19	H42	1.081980
C20	H43	1.081897
C20	C21	1.385210

Solvation input


CPCM Dielectric	-0.02646120Eh
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	-1322.73686688	Eh
Nuclear Repulsion	1834.55908116	Eh
Electronic Energy	-3157.29594804	Eh
One Electron Energy	-5450.96091030	Eh
Two Electron Energy	2293.66496226	Eh
Potential Energy	-2640.90848206	Eh
Kinetic Energy	1318.17161519	Eh
Virial Ratio	2.00346332
Dispersion correction	-0.024136388	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.41941	36.98272	-2.43668
y	-5.58255	5.45102	-0.13153
z	3.52564	-2.44685	1.07879
μ [Debye]			6.78166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73686688	Eh
Final Single Point Energy	-1322.76100326
CPCM Dielectric	-0.0264612	Eh
Nuclear Repulsion	1834.55908116	Eh
Dispersion correction	-0.024136388	Eh

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