tebuconazole_CONF54_gas

Title:	tebuconazole_CONF54_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/433670
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_CONF54_gas
Cl	4.952028	3.039921	-1.147197
O	-2.471422	-0.621832	1.679380
N	-1.436460	-2.679294	-0.157093
N	-1.040827	-2.939449	1.092552
N	0.262569	-4.023124	-0.363982
C	-2.372251	-0.419445	0.292412
C	-3.559598	0.530902	-0.075658
C	-0.998285	0.197021	-0.113840
C	-2.538671	-1.778341	-0.425359
C	-3.362378	1.878528	0.630014
C	-3.657424	0.778012	-1.584717
C	-4.899634	-0.050228	0.395466
C	-0.098341	0.612326	1.052632
C	1.172835	1.223862	0.536200
C	-0.644217	-3.333794	-1.012957
C	2.273890	0.430764	0.230072
C	1.268944	2.591818	0.304688
C	-0.020180	-3.748451	0.920760
C	3.437335	0.978042	-0.286773
C	2.423047	3.158662	-0.212511
C	3.504126	2.344175	-0.505988
H	-1.149209	1.070255	-0.749746
H	-0.429637	-0.495964	-0.740755
H	-3.463735	-2.263578	-0.112855
H	-2.571459	-1.648521	-1.506416
H	-4.208087	2.534282	0.414567
H	-2.465106	2.399624	0.292037
H	-3.300810	1.762695	1.711089
H	-4.435267	1.516761	-1.783330
H	-3.934927	-0.119005	-2.141366
H	-2.735227	1.166684	-2.017995
H	-4.900402	-0.257204	1.463652
H	-5.699455	0.665041	0.194014
H	-5.169501	-0.969423	-0.128093
H	0.142528	-0.253014	1.672916
H	-0.619659	1.320240	1.698964
H	-1.923338	-1.381222	1.926565
H	-0.763512	-3.280623	-2.084262
H	2.225898	-0.638439	0.401642
H	0.427271	3.233316	0.537808
H	0.534237	-4.150796	1.753841
H	4.286370	0.348436	-0.513519
H	2.483388	4.224738	-0.381674

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	1.729633
O2	C6	1.405160
O2	H37	0.968592
N3	N4	1.336345
N3	C9	1.448638
N3	C15	1.337356
N4	C18	1.313665
N5	C15	1.310956
N5	C18	1.343858
C6	C9	1.545797
C6	C7	1.564745
C6	C8	1.559761
C7	C12	1.534720
C7	C11	1.532283
C7	C10	1.533938
C8	H23	1.093897
C8	C13	1.530697
C8	H22	1.090730
C9	H24	1.090347
C9	H25	1.089317
C10	H28	1.089005
C10	H26	1.091629
C10	H27	1.091268
C11	H29	1.090980
C11	H31	1.090524
C11	H30	1.091561
C12	H33	1.091745
C12	H32	1.088054
C12	H34	1.091724
C13	H36	1.091174
C13	C14	1.502187
C13	H35	1.091597
C14	C16	1.391057
C14	C17	1.390733
C15	H38	1.079237
C16	C19	1.385729
C16	H39	1.083944
C17	H40	1.083641
C17	C20	1.385915
C18	H41	1.078556
C19	C21	1.385220
C19	H42	1.081054
C20	H43	1.081099
C20	C21	1.385009

Total SCF energy

	Value	Units
Total Energy	-1322.71345943	Eh
Nuclear Repulsion	1835.50369607	Eh
Electronic Energy	-3158.21715549	Eh
One Electron Energy	-5452.40138771	Eh
Two Electron Energy	2294.18423222	Eh
Potential Energy	-2640.90189980	Eh
Kinetic Energy	1318.18844037	Eh
Virial Ratio	2.00343276
Dispersion correction	-0.023645530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.15824	38.90248	-1.25576
y	-1.68721	1.60247	-0.08474
z	1.74163	-2.28380	-0.54217
μ [Debye]			3.48334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1322.71345943	Eh
Final Single Point Energy	-1322.73710496
Nuclear Repulsion	1835.50369607	Eh
Dispersion correction	-0.023645530	Eh

Report data

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