tebuconazole_CONF153_water

Title:	tebuconazole_CONF153_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206410
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_CONF153_water
Cl	5.040311	2.587990	-1.675585
O	-2.390012	-0.212260	1.828846
N	-1.301983	-2.572020	0.469308
N	-0.273570	-2.829304	-0.343383
N	0.146005	-3.611127	1.716655
C	-2.371290	-0.312435	0.418154
C	-3.597077	0.445956	-0.202119
C	-1.040393	0.303708	-0.064518
C	-2.449447	-1.805805	0.039239
C	-4.919113	-0.267553	0.116015
C	-3.686969	1.861728	0.378098
C	-3.474622	0.549538	-1.725319
C	0.119974	0.298985	0.937953
C	1.358541	0.865894	0.302590
C	-1.034687	-3.036796	1.689079
C	1.653625	2.223135	0.397783
C	2.224533	0.055457	-0.427594
C	0.565367	-3.448525	0.448407
C	2.779671	2.762634	-0.207324
C	3.355999	0.573654	-1.039159
C	3.623908	1.928453	-0.921696
H	-1.198944	1.343762	-0.354531
H	-0.727410	-0.203819	-0.979798
H	-3.327157	-2.266170	0.493058
H	-2.533616	-1.941350	-1.036738
H	-5.755868	0.350748	-0.212980
H	-5.069521	-0.443229	1.184689
H	-5.018005	-1.225831	-0.395268
H	-2.794152	2.458226	0.185716
H	-3.858649	1.859090	1.454246
H	-4.524482	2.390184	-0.080483
H	-4.344688	1.071376	-2.127999
H	-2.593614	1.110054	-2.038779
H	-3.438940	-0.425775	-2.213413
H	0.335577	-0.702746	1.310489
H	-0.142043	0.903242	1.806869
H	-3.245915	-0.513775	2.154371
H	-1.723692	-2.958295	2.514176
H	0.998342	2.877395	0.960170
H	2.017034	-1.003716	-0.520606
H	1.515863	-3.811593	0.090106
H	2.994133	3.818752	-0.116389
H	4.019442	-0.073912	-1.596060

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	1.734801
O2	C6	1.414368
O2	H37	0.964079
N3	C9	1.445240
N3	N4	1.335775
N3	C15	1.332406
N4	C18	1.309267
N5	C18	1.345644
N5	C15	1.313259
C6	C7	1.569219
C6	C8	1.543986
C6	C9	1.542673
C7	C10	1.535605
C7	C11	1.532691
C7	C12	1.531621
C8	C13	1.533435
C8	H23	1.092373
C8	H22	1.091310
C9	H24	1.090075
C9	H25	1.087742
C10	H27	1.093412
C10	H26	1.091189
C10	H28	1.090636
C11	H31	1.091325
C11	H29	1.090845
C11	H30	1.089759
C12	H32	1.091550
C12	H34	1.091212
C12	H33	1.090234
C13	C14	1.503037
C13	H36	1.090319
C13	H35	1.090290
C14	C17	1.392810
C14	C16	1.392207
C15	H38	1.077810
C16	C19	1.387513
C16	H39	1.083389
C17	C20	1.386634
C17	H40	1.083307
C18	H41	1.078722
C19	C21	1.385251
C19	H42	1.081503
C20	C21	1.386021
C20	H43	1.081498

Solvation input


CPCM Dielectric	-0.03289836Eh
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	-1322.73019882	Eh
Nuclear Repulsion	1846.28042338	Eh
Electronic Energy	-3169.01062221	Eh
One Electron Energy	-5474.42689475	Eh
Two Electron Energy	2305.41627255	Eh
Potential Energy	-2640.92463891	Eh
Kinetic Energy	1318.19444009	Eh
Virial Ratio	2.00344089
Dispersion correction	-0.024301255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.78241	39.45675	-3.32566
y	-1.12311	1.35881	0.23570
z	2.87383	-2.87015	0.00368
μ [Debye]			8.47437

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.73019882	Eh
Final Single Point Energy	-1322.75450008
CPCM Dielectric	-0.03289836	Eh
Nuclear Repulsion	1846.28042338	Eh
Dispersion correction	-0.024301255	Eh

Report data

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