tebuconazole_CONF38_gas

Title:	tebuconazole_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465752
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C16H23ClN3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tebuconazole_CONF38_gas
Cl	-4.714642	2.219224	-2.089810
O	0.329509	-0.594896	-0.140422
N	1.831352	-2.432267	1.238725
N	0.789638	-2.981664	0.608104
N	2.138335	-4.597302	1.166085
C	1.503756	-0.030831	0.433029
C	2.600053	0.141693	-0.666716
C	1.203181	1.302919	1.155583
C	1.900213	-1.007683	1.564405
C	2.021784	0.940372	-1.842943
C	3.819095	0.887904	-0.114644
C	3.075630	-1.205581	-1.223363
C	-0.182654	1.430578	1.799841
C	-1.316672	1.623088	0.821005
C	2.625736	-3.440592	1.576246
C	-2.427596	0.782427	0.830851
C	-1.296231	2.665278	-0.104960
C	1.007406	-4.287984	0.560798
C	-3.478598	0.961248	-0.054595
C	-2.337013	2.856099	-0.999019
C	-3.424990	1.996092	-0.975630
H	1.342177	2.135102	0.465443
H	1.964459	1.455919	1.925514
H	2.922005	-0.822758	1.889882
H	1.246879	-0.853464	2.425385
H	1.241994	0.392937	-2.372558
H	2.810622	1.140183	-2.568241
H	1.616075	1.910598	-1.553457
H	4.591775	0.943639	-0.881611
H	4.275926	0.388789	0.743354
H	3.593627	1.912601	0.178579
H	2.254943	-1.828994	-1.581108
H	3.724300	-1.032160	-2.082206
H	3.674360	-1.776072	-0.511204
H	-0.148128	2.292983	2.470191
H	-0.403584	0.576053	2.445777
H	0.137080	-2.328678	0.153523
H	3.547888	-3.301303	2.119593
H	-2.485098	-0.022937	1.553700
H	-0.466276	3.361985	-0.124251
H	0.331242	-4.979724	0.082880
H	-4.336074	0.303120	-0.026069
H	-2.307500	3.674824	-1.704545
H	-0.271435	0.090101	-0.461077

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.718833
O2	H44	0.966009
O2	C6	1.423331
N3	C9	1.462959
N3	C15	1.327285
N3	N4	1.335922
N4	H37	1.029012
N4	C18	1.325192
N5	C15	1.320519
N5	C18	1.319489
C6	C7	1.562393
C6	C9	1.546425
C6	C8	1.546389
C7	C11	1.532213
C7	C10	1.534859
C7	C12	1.533355
C8	C13	1.533592
C8	H22	1.090019
C8	H23	1.093502
C9	H25	1.091749
C9	H24	1.088206
C10	H28	1.090752
C10	H27	1.090067
C10	H26	1.090069
C11	H31	1.089412
C11	H30	1.092690
C11	H29	1.090128
C12	H33	1.090165
C12	H34	1.091379
C12	H32	1.090941
C13	H35	1.092842
C13	C14	1.510357
C13	H36	1.093735
C14	C17	1.394270
C14	C16	1.393183
C15	H38	1.079348
C16	C19	1.385856
C16	H39	1.083710
C17	C20	1.385273
C17	H40	1.083789
C18	H41	1.078938
C19	C21	1.386392
C19	H42	1.081301
C20	H43	1.081179
C20	C21	1.387030

Total SCF energy

	Value	Units
Total Energy	-1323.08153851	Eh
Nuclear Repulsion	1891.62649298	Eh
Electronic Energy	-3214.70803149	Eh
One Electron Energy	-5543.21061580	Eh
Two Electron Energy	2328.50258431	Eh
Potential Energy	-2641.60596611	Eh
Kinetic Energy	1318.52442761	Eh
Virial Ratio	2.00345622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	33.59958	-31.08071	2.51887
y	0.36314	-2.54064	-2.17750
z	5.14052	-3.65583	1.48469
μ [Debye]			9.26643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1323.08153851	Eh
Dispersion correction	-0.02571494	Eh
Final Single Point Energy	-1323.10725345	Eh
Nuclear Repulsion	1891.62649298	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License