Tetramethrin_RR_CONF172_gas

Title:	Tetramethrin_RR_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406932
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tetramethrin_RR_CONF172_gas
O	-0.244002	0.898540	-0.324829
O	-1.825279	1.402140	-1.819480
O	2.721196	2.487138	0.534509
O	1.874680	-1.350820	-1.761091
N	1.994654	0.745889	-0.799292
C	-3.768333	1.153214	0.616218
C	-3.743700	-0.154902	-0.112432
C	-2.436052	0.495712	0.312733
C	-4.215339	2.381536	-0.139585
C	-4.164680	1.192928	2.073826
C	-4.146614	-1.433106	0.498624
C	-1.516412	0.986965	-0.733005
C	-4.767039	-2.451857	-0.101901
C	0.760302	1.276318	-1.258790
C	-5.103079	-3.698662	0.661687
C	-5.180621	-2.478423	-1.541895
C	3.904020	0.377804	0.432071
C	3.655253	-0.746179	-0.239305
C	5.063166	0.593248	1.333811
C	4.481236	-1.977687	-0.180582
C	6.095629	-0.514411	1.112847
C	5.440921	-1.892111	1.007946
C	2.840960	1.370200	0.115670
C	2.417249	-0.560663	-1.041252
H	-3.935613	-0.059423	-1.175201
H	-1.939001	0.050236	1.167178
H	-3.993549	2.331407	-1.201840
H	-5.294268	2.502689	-0.026853
H	-3.739929	3.279479	0.259818
H	-3.793721	2.106264	2.541727
H	-5.251329	1.184300	2.174101
H	-3.774864	0.353791	2.648375
H	-3.897083	-1.556568	1.548234
H	0.834236	2.362452	-1.316159
H	0.541263	0.877023	-2.248391
H	-6.179365	-3.888971	0.650863
H	-4.628256	-4.574430	0.212092
H	-4.784276	-3.643249	1.701893
H	-6.258165	-2.637799	-1.629052
H	-4.938353	-1.569130	-2.086416
H	-4.700878	-3.310718	-2.062684
H	5.499574	1.579787	1.162739
H	4.716577	0.600181	2.372353
H	3.841384	-2.860110	-0.110206
H	5.034016	-2.088088	-1.119158
H	6.651870	-0.308873	0.193652
H	6.825162	-0.506087	1.923937
H	4.890312	-2.101169	1.929704
H	6.205300	-2.665765	0.922362

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.422542
O1	C12	1.339199
O2	C12	1.203411
O3	C23	1.198883
O4	C24	1.198707
N5	C14	1.419901
N5	C23	1.393970
N5	C24	1.394349
C6	C10	1.511056
C6	C8	1.516372
C6	C9	1.509910
C6	C7	1.497566
C7	H25	1.084170
C7	C11	1.472934
C7	C8	1.521186
C8	H26	1.084244
C8	C12	1.476697
C9	H27	1.086319
C9	H28	1.091547
C9	H29	1.091714
C10	H30	1.091203
C10	H31	1.091300
C10	H32	1.089135
C11	H33	1.085905
C11	C13	1.335444
C13	C16	1.498445
C13	C15	1.500171
C14	H34	1.090158
C14	H35	1.089369
C15	H37	1.092960
C15	H38	1.089373
C15	H36	1.093035
C16	H40	1.087203
C16	H39	1.092748
C16	H41	1.092744
C17	C23	1.488306
C17	C19	1.484308
C17	C18	1.332655
C18	C24	1.486670
C18	C20	1.484018
C19	H43	1.094871
C19	H42	1.092235
C19	C21	1.530266
C20	H44	1.092261
C20	H45	1.094842
C20	C22	1.530006
C21	H46	1.093878
C21	H47	1.090942
C21	C22	1.528955
C22	H48	1.093853
C22	H49	1.090936

Total SCF energy

	Value	Units
Total Energy	-1094.85662463	Eh
Nuclear Repulsion	2036.45132671	Eh
Electronic Energy	-3131.30795134	Eh
One Electron Energy	-5534.69645223	Eh
Two Electron Energy	2403.38850089	Eh
Potential Energy	-2184.94838060	Eh
Kinetic Energy	1090.09175596	Eh
Virial Ratio	2.00437107
Dispersion correction	-0.021393723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.19287	21.10234	0.90947
y	-12.00970	11.17809	-0.83161
z	9.47511	-8.51276	0.96236
μ [Debye]			3.97436

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85662463	Eh
Final Single Point Energy	-1094.87801836
Nuclear Repulsion	2036.45132671	Eh
Dispersion correction	-0.021393723	Eh

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