Tetramethrin_1R_CONF175_gas

Title:	Tetramethrin_1R_CONF175_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415188
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_1R_CONF175_gas
O	0.349373	0.355272	0.592214
O	1.848921	0.854628	2.168130
O	-2.372764	2.461985	0.283221
O	-2.100245	-2.018558	1.034187
N	-1.922513	0.280300	0.893268
C	3.585034	1.510543	-0.399883
C	4.038059	0.247790	0.249817
C	2.570902	0.424318	-0.074774
C	3.615071	2.792845	0.394607
C	3.856182	1.712882	-1.871495
C	4.851392	-0.764635	-0.471541
C	1.596718	0.576219	1.024157
C	4.734218	-2.085678	-0.331521
C	-0.684696	0.471432	1.561114
C	5.617342	-3.032330	-1.086525
C	3.731417	-2.731279	0.574967
C	-3.799085	0.626886	-0.392734
C	-3.718674	-0.685001	-0.172586
C	-4.870995	1.297339	-1.169869
C	-4.696506	-1.693004	-0.652538
C	-5.658964	0.251783	-1.961753
C	-5.970299	-0.986566	-1.120770
C	-2.645242	1.294631	0.267389
C	-2.505958	-0.960316	0.643463
H	4.257800	0.347309	1.310562
H	2.195780	-0.121171	-0.933255
H	3.460804	2.634781	1.459391
H	2.851846	3.489815	0.043320
H	4.585063	3.277797	0.269109
H	3.799052	0.783121	-2.437296
H	4.851645	2.134598	-2.026026
H	3.133281	2.408292	-2.300986
H	5.618790	-0.383799	-1.139923
H	-0.674207	1.459285	2.021584
H	-0.571053	-0.286735	2.336429
H	6.311440	-2.510074	-1.744076
H	5.025405	-3.717972	-1.698142
H	6.202688	-3.652400	-0.403186
H	3.175222	-2.016211	1.176860
H	4.224103	-3.427603	1.257961
H	3.010538	-3.319593	0.000716
H	-5.528257	1.841474	-0.483805
H	-4.444088	2.054393	-1.831395
H	-4.249827	-2.270122	-1.468661
H	-4.913300	-2.416790	0.136194
H	-6.583862	0.692838	-2.336179
H	-5.079065	-0.044955	-2.840519
H	-6.589581	-1.680857	-1.690571
H	-6.559058	-0.691411	-0.247347

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	C12	1.338380
O1	C14	1.421815
O2	C12	1.204073
O3	C23	1.198837
O4	C24	1.198810
N5	C23	1.393890
N5	C14	1.419416
N5	C24	1.393535
C6	C7	1.490600
C6	C8	1.521198
C6	C10	1.510001
C6	C9	1.508779
C7	C8	1.512968
C7	H25	1.087828
C7	C11	1.485555
C8	H26	1.084096
C8	C12	1.476400
C9	H29	1.091702
C9	H28	1.091642
C9	H27	1.087450
C10	H30	1.089885
C10	H31	1.092095
C10	H32	1.091166
C11	H33	1.086587
C11	C13	1.333600
C13	C16	1.498042
C13	C15	1.498696
C14	H34	1.089952
C14	H35	1.090342
C15	H38	1.092735
C15	H36	1.089448
C15	H37	1.092964
C16	H40	1.092743
C16	H39	1.087635
C16	H41	1.093409
C17	C23	1.487615
C17	C19	1.484061
C17	C18	1.332658
C18	C24	1.487419
C18	C20	1.484109
C19	H43	1.092244
C19	H42	1.094879
C19	C21	1.530086
C20	H44	1.094826
C20	C22	1.529982
C20	H45	1.092229
C21	H47	1.093877
C21	C22	1.528951
C21	H46	1.090945
C22	H49	1.093902
C22	H48	1.090974

Total SCF energy

	Value	Units
Total Energy	-1094.85618432	Eh
Nuclear Repulsion	2055.55693472	Eh
Electronic Energy	-3150.41311904	Eh
One Electron Energy	-5572.91991240	Eh
Two Electron Energy	2422.50679335	Eh
Potential Energy	-2184.95496565	Eh
Kinetic Energy	1090.09878133	Eh
Virial Ratio	2.00436419
Dispersion correction	-0.022444566	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.51771	-17.57774	-1.06003
y	-5.34709	4.94171	-0.40538
z	-12.95846	11.72414	-1.23432
μ [Debye]			4.26200

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.85618432	Eh
Final Single Point Energy	-1094.87862889
Nuclear Repulsion	2055.55693472	Eh
Dispersion correction	-0.022444566	Eh

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