Tetramethrin_1R_CONF16_octanol

Title:	Tetramethrin_1R_CONF16_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444290
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_CONF16_octanol
O	0.523058	1.761705	-1.385518
O	0.391065	-0.467365	-1.509628
O	-1.521311	2.635476	0.710090
O	-2.540561	-0.340758	-2.572203
N	-1.794343	1.345817	-1.179581
C	2.294585	0.166807	1.035849
C	2.935454	-0.708642	-0.007985
C	2.262535	0.568284	-0.429486
C	1.033482	-0.312905	1.710859
C	3.172742	0.996367	1.937904
C	4.406284	-0.830960	-0.138432
C	0.985313	0.524628	-1.167942
C	5.122260	-1.929974	0.116626
C	-0.757802	1.912814	-1.982809
C	6.608569	-1.948310	-0.075766
C	4.534677	-3.220435	0.600356
C	-3.003040	0.721297	0.679281
C	-3.289573	-0.158865	-0.280381
C	-3.568826	0.707230	2.049795
C	-4.213756	-1.309431	-0.132800
C	-4.768974	-0.240096	2.096744
C	-4.495460	-1.546059	1.352188
C	-2.030466	1.703462	0.141407
C	-2.526748	0.205244	-1.500633
H	2.371416	-1.607751	-0.235764
H	2.900369	1.409015	-0.684557
H	0.430632	-0.966878	1.082061
H	0.408645	0.529343	2.018086
H	1.285391	-0.875957	2.612042
H	2.625363	1.860003	2.320901
H	4.064275	1.368047	1.433541
H	3.501924	0.406885	2.796641
H	4.937344	0.054874	-0.475788
H	-0.796703	1.460080	-2.973568
H	-0.892326	2.987357	-2.081410
H	6.987377	-1.002028	-0.462340
H	6.905767	-2.738115	-0.771250
H	7.124011	-2.158586	0.865429
H	5.075872	-3.581715	1.477552
H	4.627267	-4.000641	-0.159251
H	3.484048	-3.145420	0.872252
H	-2.793679	0.387295	2.754139
H	-3.853830	1.716514	2.356072
H	-5.141399	-1.101033	-0.675596
H	-3.787975	-2.201859	-0.597166
H	-5.030072	-0.447994	3.135491
H	-5.635732	0.255824	1.650053
H	-5.343786	-2.223632	1.459583
H	-3.635313	-2.048021	1.804927

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	1.338424
O1	C14	1.421335
O2	C12	1.205790
O3	C23	1.204695
O4	C24	1.202735
N5	C23	1.388767
N5	C14	1.428663
N5	C24	1.392982
C6	C7	1.505561
C6	C10	1.507658
C6	C9	1.508689
C6	C8	1.519677
C7	C8	1.503670
C7	H25	1.085550
C7	C11	1.481661
C8	H26	1.085690
C8	C12	1.475981
C9	H27	1.089264
C9	H29	1.092070
C9	H28	1.092791
C10	H31	1.089660
C10	H32	1.092373
C10	H30	1.091869
C11	C13	1.336229
C11	H33	1.086525
C13	C16	1.498178
C13	C15	1.498821
C14	H35	1.087410
C14	H34	1.089993
C15	H36	1.090131
C15	H37	1.093534
C15	H38	1.093501
C16	H39	1.092194
C16	H41	1.087831
C16	H40	1.092839
C17	C19	1.482775
C17	C23	1.483191
C17	C18	1.333318
C18	C20	1.483137
C18	C24	1.484416
C19	H42	1.095131
C19	H43	1.092560
C19	C21	1.529701
C20	C22	1.529882
C20	H44	1.094796
C20	H45	1.092407
C21	H47	1.093956
C21	C22	1.527977
C21	H46	1.091050
C22	H49	1.093980
C22	H48	1.091007

Solvation input


CPCM Dielectric	-0.03237771Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1094.87835754	Eh
Nuclear Repulsion	2139.53739453	Eh
Electronic Energy	-3234.41575207	Eh
One Electron Energy	-5741.56438396	Eh
Two Electron Energy	2507.14863189	Eh
Potential Energy	-2184.92559480	Eh
Kinetic Energy	1090.04723726	Eh
Virial Ratio	2.00443203
Dispersion correction	-0.025013679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.46976	-18.83269	-0.36293
y	-14.92191	14.73080	-0.19111
z	18.29735	-16.80619	1.49116
μ [Debye]			3.93102

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87835754	Eh
Final Single Point Energy	-1094.90337122
CPCM Dielectric	-0.03237771	Eh
Nuclear Repulsion	2139.53739453	Eh
Dispersion correction	-0.025013679	Eh

Report data

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