tebuconazole_CONF53_water

Title:	tebuconazole_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433587
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_CONF53_water
Cl	5.362964	2.239663	-0.093264
O	-2.612885	-0.489442	1.882135
N	-1.171299	-2.442261	0.161869
N	-0.844783	-2.663612	1.440105
N	0.654965	-3.621328	0.083209
C	-2.387574	-0.288736	0.494312
C	-3.629607	0.516835	-0.013045
C	-1.032264	0.445431	0.361370
C	-2.340851	-1.665235	-0.201005
C	-3.499743	0.952717	-1.475055
C	-4.906576	-0.328474	0.107194
C	-3.827448	1.779903	0.832693
C	-0.344070	0.549647	-1.007488
C	1.088370	0.969277	-0.826938
C	-0.267988	-3.014945	-0.629950
C	1.442213	2.315441	-0.817879
C	2.087849	0.025340	-0.604053
C	0.256319	-3.366778	1.340734
C	2.751538	2.716243	-0.593569
C	3.402673	0.404045	-0.380221
C	3.722499	1.752511	-0.375199
H	-0.334407	-0.063931	1.032755
H	-1.132774	1.450560	0.777411
H	-3.222541	-2.247039	0.063720
H	-2.328806	-1.573430	-1.285211
H	-3.240747	0.135691	-2.150799
H	-2.768897	1.748460	-1.611703
H	-4.457450	1.350305	-1.816603
H	-5.777113	0.300307	-0.089041
H	-5.032769	-0.755631	1.101846
H	-4.943096	-1.142836	-0.618543
H	-4.051119	1.556063	1.874894
H	-2.961121	2.442471	0.807370
H	-4.671181	2.349295	0.437740
H	-0.847454	1.273119	-1.645714
H	-0.374591	-0.401788	-1.541326
H	-1.964847	-1.136609	2.198351
H	-0.325219	-2.982241	-1.706629
H	0.685711	3.071566	-0.989874
H	1.844722	-1.030712	-0.606596
H	0.788674	-3.709867	2.213636
H	3.006672	3.767213	-0.591247
H	4.164456	-0.345209	-0.213239

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	1.734338
O2	C6	1.420247
O2	H37	0.968902
N3	C9	1.450275
N3	N4	1.337721
N3	C15	1.330757
N4	C18	1.310245
N5	C18	1.343534
N5	C15	1.314587
C6	C8	1.547107
C6	C9	1.542854
C6	C7	1.564929
C7	C10	1.531121
C7	C12	1.532891
C7	C11	1.536117
C8	C13	1.535658
C8	H22	1.094172
C8	H23	1.092464
C9	H24	1.089014
C9	H25	1.088153
C10	H26	1.091440
C10	H27	1.089043
C10	H28	1.091757
C11	H31	1.091427
C11	H30	1.089826
C11	H29	1.091654
C12	H34	1.091824
C12	H33	1.090945
C12	H32	1.089181
C13	H35	1.088182
C13	C14	1.503520
C13	H36	1.091395
C14	C17	1.392714
C14	C16	1.391921
C15	H38	1.078695
C16	C19	1.387548
C16	H39	1.083329
C17	C20	1.386463
C17	H40	1.083680
C18	H41	1.078457
C19	C21	1.385363
C19	H42	1.081497
C20	C21	1.385884
C20	H43	1.081470

Solvation input


CPCM Dielectric	-0.02999712Eh
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	-1322.72862320	Eh
Nuclear Repulsion	1853.12731610	Eh
Electronic Energy	-3175.85593930	Eh
One Electron Energy	-5487.61133796	Eh
Two Electron Energy	2311.75539866	Eh
Potential Energy	-2640.91767226	Eh
Kinetic Energy	1318.18904907	Eh
Virial Ratio	2.00344380
Dispersion correction	-0.024549277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.91266	41.24842	-1.66424
y	0.83037	-0.73817	0.09220
z	-3.95953	2.32928	-1.63026
μ [Debye]			5.92623

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.7286232	Eh
Final Single Point Energy	-1322.75317248
CPCM Dielectric	-0.02999712	Eh
Nuclear Repulsion	1853.1273161	Eh
Dispersion correction	-0.024549277	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License