tebuconazole_CONF3_octanol

Title:	tebuconazole_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206467
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_CONF3_octanol
Cl	4.878502	0.382665	0.602744
O	-1.548984	0.530594	1.198068
N	-0.622792	-1.914932	-0.063609
N	0.250340	-1.574108	0.891127
N	1.263377	-2.803630	-0.672585
C	-2.199637	0.012517	0.060742
C	-3.716896	0.352532	0.251491
C	-1.639886	0.625522	-1.257361
C	-2.014550	-1.519989	0.012310
C	-4.230856	-0.129958	1.614061
C	-3.918428	1.871426	0.196693
C	-4.583007	-0.295773	-0.833343
C	-0.718654	1.838998	-1.099743
C	0.681411	1.496786	-0.664257
C	-0.001604	-2.645681	-0.989847
C	1.509760	0.747316	-1.497099
C	1.193576	1.911001	0.561571
C	1.367494	-2.125116	0.483266
C	2.798326	0.404319	-1.121797
C	2.481874	1.580410	0.956766
C	3.273058	0.822927	0.110412
H	-2.467126	0.916619	-1.905287
H	-1.102454	-0.131222	-1.835317
H	-2.446630	-1.997380	0.891787
H	-2.500342	-1.939771	-0.866505
H	-5.286710	0.129199	1.717896
H	-3.701973	0.333257	2.445597
H	-4.165514	-1.212304	1.737806
H	-3.668434	2.296698	-0.776644
H	-3.329173	2.391140	0.952598
H	-4.967720	2.110682	0.383422
H	-4.614673	-1.383805	-0.751546
H	-5.613213	0.053132	-0.739619
H	-4.258950	-0.049636	-1.845924
H	-1.153751	2.570215	-0.418187
H	-0.663224	2.330118	-2.075472
H	-0.686294	0.100731	1.302400
H	-0.505520	-3.040357	-1.858212
H	1.148175	0.417618	-2.464173
H	0.579116	2.502043	1.229403
H	2.285983	-2.029005	1.040334
H	3.419383	-0.185728	-1.782129
H	2.857766	1.910387	1.916082

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	1.735993
O2	C6	1.408994
O2	H37	0.969485
N3	C9	1.448701
N3	N4	1.337924
N3	C15	1.333336
N4	C18	1.310722
N5	C18	1.344326
N5	C15	1.313689
C6	C7	1.566547
C6	C8	1.557720
C6	C9	1.544402
C7	C10	1.534128
C7	C11	1.533185
C7	C12	1.532094
C8	C13	1.531677
C8	H23	1.093402
C8	H22	1.090354
C9	H24	1.089989
C9	H25	1.088360
C10	H26	1.092141
C10	H28	1.091355
C10	H27	1.088916
C11	H31	1.092303
C11	H29	1.091210
C11	H30	1.090283
C12	H33	1.091716
C12	H32	1.091562
C12	H34	1.091291
C13	C14	1.505636
C13	H36	1.093763
C13	H35	1.090186
C14	C16	1.393375
C14	C17	1.391597
C15	H38	1.078776
C16	C19	1.385244
C16	H39	1.083825
C17	C20	1.387509
C17	H40	1.083001
C18	H41	1.078510
C19	C21	1.385259
C19	H42	1.081622
C20	C21	1.384221
C20	H43	1.081881

Solvation input


CPCM Dielectric	-0.02373921Eh
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	-1322.73627949	Eh
Nuclear Repulsion	1942.04820982	Eh
Electronic Energy	-3264.78448931	Eh
One Electron Energy	-5666.18057434	Eh
Two Electron Energy	2401.39608503	Eh
Potential Energy	-2640.91285227	Eh
Kinetic Energy	1318.17657278	Eh
Virial Ratio	2.00345910
Dispersion correction	-0.027760704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.05581	42.70711	-2.34870
y	5.20840	-5.35683	-0.14844
z	-4.28505	3.04560	-1.23945
μ [Debye]			6.76072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73627949	Eh
Final Single Point Energy	-1322.76404019
CPCM Dielectric	-0.02373921	Eh
Nuclear Repulsion	1942.04820982	Eh
Dispersion correction	-0.027760704	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License