tebuconazole_CONF37_gas

Title:	tebuconazole_CONF37_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433675
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_CONF37_gas
Cl	4.589012	1.823414	1.533443
O	-1.084113	0.016914	1.032035
N	-0.905751	-2.237694	-0.605749
N	-0.387328	-2.670580	-1.760590
N	0.788817	-3.478373	-0.033207
C	-1.999956	-0.019207	-0.034456
C	-3.381813	0.404706	0.582537
C	-1.595073	0.941001	-1.169093
C	-2.132830	-1.473395	-0.572991
C	-3.661187	-0.380876	1.872937
C	-3.377642	1.891100	0.961592
C	-4.536288	0.159947	-0.396118
C	-0.252894	0.711716	-1.880730
C	0.964832	0.980702	-1.032420
C	-0.195012	-2.737909	0.416213
C	1.888435	-0.020084	-0.744768
C	1.201191	2.254026	-0.512869
C	0.626294	-3.406040	-1.369197
C	3.002776	0.227793	0.044931
C	2.309958	2.520691	0.270384
C	3.206944	1.499503	0.549594
H	-1.592057	1.959756	-0.777880
H	-2.375895	0.917145	-1.932438
H	-2.841157	-2.035609	0.034520
H	-2.518103	-1.477687	-1.590791
H	-3.675116	-1.462766	1.733045
H	-4.646136	-0.106197	2.254400
H	-2.932877	-0.156338	2.649581
H	-3.409249	2.549844	0.093342
H	-2.504506	2.150573	1.560166
H	-4.262893	2.119394	1.557419
H	-4.684184	-0.896324	-0.625785
H	-5.469436	0.516943	0.042325
H	-4.406918	0.692089	-1.339740
H	-0.231944	1.398844	-2.731720
H	-0.196596	-0.288136	-2.311412
H	-0.190813	0.164336	0.706286
H	-0.428134	-2.541570	1.450049
H	1.744954	-1.014329	-1.146477
H	0.508306	3.059644	-0.725584
H	1.267578	-3.910838	-2.075029
H	3.702269	-0.567452	0.261807
H	2.478885	3.514427	0.661585

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	1.727133
O2	C6	1.406228
O2	H37	0.962201
N3	C15	1.341556
N3	N4	1.337838
N3	C9	1.446011
N4	C18	1.312067
N5	C15	1.310795
N5	C18	1.347782
C6	C9	1.556386
C6	C8	1.540562
C6	C7	1.571595
C7	C12	1.533129
C7	C11	1.533971
C7	C10	1.536334
C8	H23	1.092221
C8	H22	1.091292
C8	C13	1.536373
C9	H25	1.088288
C9	H24	1.089441
C10	H28	1.088131
C10	H27	1.091369
C10	H26	1.090986
C11	H29	1.090321
C11	H30	1.089947
C11	H31	1.091237
C12	H34	1.091024
C12	H33	1.091075
C12	H32	1.091022
C13	H35	1.093969
C13	C14	1.508257
C13	H36	1.090119
C14	C17	1.395404
C14	C16	1.391890
C15	H38	1.077827
C16	H39	1.081887
C16	C19	1.388101
C17	H40	1.083678
C17	C20	1.383459
C18	H41	1.079011
C19	C21	1.383335
C19	H42	1.081083
C20	C21	1.387576
C20	H43	1.081243

Total SCF energy

	Value	Units
Total Energy	-1322.70966682	Eh
Nuclear Repulsion	1905.08669624	Eh
Electronic Energy	-3227.79636306	Eh
One Electron Energy	-5591.47329737	Eh
Two Electron Energy	2363.67693431	Eh
Potential Energy	-2640.88654522	Eh
Kinetic Energy	1318.17687840	Eh
Virial Ratio	2.00343868
Dispersion correction	-0.026179529	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.95572	39.58441	-1.37131
y	2.13857	-1.35066	0.78790
z	-4.09321	3.63211	-0.46110
μ [Debye]			4.18733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.70966682	Eh
Final Single Point Energy	-1322.73584634
Nuclear Repulsion	1905.08669624	Eh
Dispersion correction	-0.026179529	Eh

Report data

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