tebuconazole_CONF186_water

Title:	tebuconazole_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433597
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_CONF186_water
Cl	5.332496	2.411919	-0.123907
O	-2.474658	-0.720459	1.850406
N	-1.233688	-2.606456	0.084470
N	-0.083732	-2.687584	-0.594054
N	0.026184	-3.924992	1.271535
C	-2.331057	-0.404402	0.473503
C	-3.541105	0.476436	-0.003758
C	-0.962640	0.296673	0.440203
C	-2.295868	-1.721302	-0.332096
C	-4.864999	-0.095929	0.528790
C	-3.407910	1.902556	0.534952
C	-3.666055	0.532060	-1.531783
C	-0.408632	0.768884	-0.905248
C	1.026818	1.189762	-0.751301
C	-1.147128	-3.341428	1.192565
C	1.363838	2.517664	-0.508773
C	2.052051	0.247196	-0.795816
C	0.634049	-3.484161	0.155774
C	2.682886	2.904123	-0.315078
C	3.375879	0.612882	-0.607417
C	3.679531	1.943688	-0.365653
H	-0.236057	-0.390152	0.884345
H	-0.997934	1.151722	1.119748
H	-3.240705	-2.257147	-0.227103
H	-2.150991	-1.543364	-1.393995
H	-5.699413	0.453878	0.090746
H	-4.968434	0.005966	1.610782
H	-5.015029	-1.145874	0.267791
H	-2.580712	2.448122	0.078612
H	-3.267052	1.918642	1.616639
H	-4.317265	2.466246	0.317680
H	-2.753618	0.851834	-2.031365
H	-3.960205	-0.427002	-1.959725
H	-4.444708	1.246695	-1.803450
H	-0.988125	1.611457	-1.284791
H	-0.473295	-0.023419	-1.652490
H	-3.318981	-1.162507	1.991980
H	-1.956315	-3.448095	1.895680
H	0.587718	3.272531	-0.470188
H	1.814371	-0.793740	-0.978762
H	1.637856	-3.764873	-0.122419
H	2.924694	3.941508	-0.128327
H	4.158184	-0.132798	-0.649320

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	1.734928
O2	C6	1.419991
O2	H37	0.963499
N3	C15	1.332498
N3	C9	1.444040
N3	N4	1.337675
N4	C18	1.308429
N5	C15	1.312800
N5	C18	1.344899
C6	C9	1.544168
C6	C7	1.570946
C6	C8	1.537914
C7	C10	1.537499
C7	C12	1.534134
C7	C11	1.530284
C8	H22	1.094035
C8	H23	1.092765
C8	C13	1.529754
C9	H25	1.086407
C9	H24	1.091270
C10	H26	1.091062
C10	H27	1.091690
C10	H28	1.092252
C11	H30	1.090938
C11	H31	1.091733
C11	H29	1.090938
C12	H34	1.091241
C12	H32	1.088292
C12	H33	1.090623
C13	H35	1.090777
C13	C14	1.503780
C13	H36	1.091007
C14	C16	1.391304
C14	C17	1.393383
C15	H38	1.077280
C16	H39	1.083363
C16	C19	1.388076
C17	C20	1.386269
C17	H40	1.083286
C18	H41	1.078804
C19	C21	1.385025
C19	H42	1.081441
C20	C21	1.386254
C20	H43	1.081571

Solvation input


CPCM Dielectric	-0.03385464Eh
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	-1322.72905665	Eh
Nuclear Repulsion	1846.36837940	Eh
Electronic Energy	-3169.09743605	Eh
One Electron Energy	-5474.43546029	Eh
Two Electron Energy	2305.33802423	Eh
Potential Energy	-2640.92987137	Eh
Kinetic Energy	1318.20081472	Eh
Virial Ratio	2.00343517
Dispersion correction	-0.024449498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.89542	40.53825	-3.35717
y	0.63155	-0.17447	0.45708
z	-2.42443	1.66367	-0.76076
μ [Debye]			8.82639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.72905665	Eh
Final Single Point Energy	-1322.75350615
CPCM Dielectric	-0.03385464	Eh
Nuclear Repulsion	1846.3683794	Eh
Dispersion correction	-0.024449498	Eh

Report data

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