Tetramethrin_1R_CONF210_gas

Title:	Tetramethrin_1R_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415184
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_CONF210_gas
O	0.516267	1.295242	-0.555290
O	1.777931	3.054644	-1.085625
O	-2.307728	0.296897	-2.355996
O	-1.747462	1.786949	1.906615
N	-1.767374	1.313339	-0.353295
C	3.061572	0.295457	0.880081
C	2.823109	-0.448896	-0.400480
C	2.861504	1.058549	-0.417816
C	1.997408	0.274872	1.950309
C	4.461007	0.334562	1.444561
C	3.895291	-1.207130	-1.096195
C	1.692405	1.912723	-0.719287
C	4.219313	-2.475552	-0.843209
C	-0.647671	2.086040	-0.760232
C	5.295039	-3.176334	-1.615866
C	3.543185	-3.299850	0.209515
C	-3.455884	-0.249141	-0.296868
C	-3.298062	0.193515	0.950365
C	-4.447688	-1.267889	-0.721288
C	-4.104884	-0.238125	2.118877
C	-5.008754	-1.978499	0.512550
C	-5.343434	-0.994387	1.633531
C	-2.474075	0.439403	-1.177761
C	-2.195475	1.191068	0.967262
H	1.828222	-0.875523	-0.490431
H	3.768806	1.504537	-0.811636
H	1.998494	1.201894	2.526196
H	2.199068	-0.541410	2.646789
H	0.994619	0.131078	1.558331
H	4.656969	-0.560025	2.039388
H	4.587946	1.202209	2.094147
H	5.224088	0.381014	0.668768
H	4.436659	-0.683420	-1.878595
H	-0.754449	2.345052	-1.813663
H	-0.601831	3.000075	-0.168422
H	5.748718	-2.528607	-2.364723
H	4.900867	-4.056803	-2.129214
H	6.087332	-3.531813	-0.952492
H	4.276361	-3.723262	0.900220
H	3.016541	-4.146550	-0.238078
H	2.824304	-2.730670	0.795744
H	-5.248609	-0.780687	-1.287036
H	-3.989409	-1.978922	-1.412434
H	-3.491876	-0.871080	2.768390
H	-4.383117	0.625442	2.727051
H	-5.896363	-2.550110	0.237995
H	-4.273421	-2.702625	0.875112
H	-5.805685	-1.521006	2.469832
H	-6.084589	-0.274920	1.273150

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	1.338461
O1	C14	1.422011
O2	C12	1.202290
O3	C23	1.198423
O4	C24	1.199239
N5	C24	1.393589
N5	C23	1.393892
N5	C14	1.420000
C6	C10	1.509498
C6	C9	1.509390
C6	C8	1.518839
C6	C7	1.500254
C7	C8	1.508034
C7	H25	1.086233
C7	C11	1.486106
C8	C12	1.478949
C8	H26	1.084987
C9	H28	1.091818
C9	H27	1.091337
C9	H29	1.086236
C10	H30	1.092019
C10	H31	1.091278
C10	H32	1.089176
C11	C13	1.333374
C11	H33	1.086048
C13	C16	1.498280
C13	C15	1.498426
C14	H34	1.090048
C14	H35	1.089863
C15	H36	1.089111
C15	H38	1.092776
C15	H37	1.092760
C16	H40	1.092975
C16	H39	1.092656
C16	H41	1.088311
C17	C19	1.483797
C17	C18	1.332832
C17	C23	1.487956
C18	C24	1.486975
C18	C20	1.484148
C19	H43	1.092369
C19	C21	1.530398
C19	H42	1.094948
C20	C22	1.530196
C20	H44	1.094659
C20	H45	1.092262
C21	H47	1.093858
C21	H46	1.090857
C21	C22	1.528753
C22	H49	1.093992
C22	H48	1.091056

Total SCF energy

	Value	Units
Total Energy	-1094.85305790	Eh
Nuclear Repulsion	2092.55459459	Eh
Electronic Energy	-3187.40765250	Eh
One Electron Energy	-5646.64263255	Eh
Two Electron Energy	2459.23498005	Eh
Potential Energy	-2184.95574018	Eh
Kinetic Energy	1090.10268228	Eh
Virial Ratio	2.00435773
Dispersion correction	-0.023768570	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.15410	-16.13714	-0.98304
y	-22.58287	20.87993	-1.70294
z	9.15629	-8.34511	0.81118
μ [Debye]			5.40654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.8530579	Eh
Final Single Point Energy	-1094.87682647
Nuclear Repulsion	2092.55459459	Eh
Dispersion correction	-0.023768570	Eh

Report data

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