Tetramethrin_1R_CONF170_octanol

Title:	Tetramethrin_1R_CONF170_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444285
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_CONF170_octanol
O	0.185076	0.657067	0.000860
O	1.781505	2.118706	0.536303
O	-2.434217	0.224080	2.168517
O	-2.338418	1.394137	-2.220927
N	-2.074094	1.040518	0.042509
C	3.550229	0.053238	-1.065407
C	3.781388	-0.114173	0.406473
C	2.365311	-0.111109	-0.126095
C	3.855872	1.388857	-1.696891
C	3.820347	-1.110690	-1.987133
C	4.325677	-1.365147	0.979379
C	1.459675	1.009993	0.179544
C	5.474807	-1.490683	1.650078
C	-0.809058	1.653455	0.237493
C	5.913132	-2.822303	2.181333
C	6.420129	-0.362783	1.930033
C	-3.986322	-0.202201	0.359408
C	-3.959903	0.144926	-0.928091
C	-5.063917	-0.987002	1.009335
C	-4.995406	-0.207413	-1.929526
C	-6.288995	-1.024315	0.093825
C	-5.908407	-1.295754	-1.361210
C	-2.773423	0.339778	1.019520
C	-2.726870	0.930507	-1.180535
H	4.066417	0.801272	0.915205
H	1.874160	-1.076619	-0.184643
H	4.878297	1.383146	-2.080613
H	3.777226	2.222000	-1.001906
H	3.191917	1.588590	-2.540661
H	3.523606	-2.068165	-1.560330
H	4.884926	-1.170131	-2.223810
H	3.279747	-0.987513	-2.927715
H	3.728551	-2.260039	0.827702
H	-0.695695	2.483850	-0.459352
H	-0.743761	2.033081	1.256989
H	6.071995	-2.782431	3.262465
H	6.867030	-3.125479	1.741222
H	5.185207	-3.608004	1.978309
H	6.111420	0.586815	1.496803
H	7.414550	-0.593588	1.538868
H	6.541457	-0.215650	3.006658
H	-4.700108	-1.999413	1.213265
H	-5.314792	-0.556925	1.981848
H	-5.570353	0.689604	-2.182082
H	-4.528295	-0.535433	-2.861307
H	-6.984911	-1.787070	0.446088
H	-6.814809	-0.067342	0.159188
H	-6.807187	-1.374223	-1.974584
H	-5.399885	-2.261829	-1.427217

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	1.427265
O1	C12	1.334574
O2	C12	1.208344
O3	C23	1.203595
O4	C24	1.203438
N5	C14	1.419164
N5	C23	1.390916
N5	C24	1.390703
C6	C8	1.520969
C6	C9	1.508664
C6	C7	1.499297
C6	C10	1.509063
C7	C8	1.512915
C7	H25	1.085398
C7	C11	1.479665
C8	H26	1.084835
C8	C12	1.473249
C9	H28	1.087804
C9	H27	1.092075
C9	H29	1.092098
C10	H31	1.092189
C10	H30	1.089484
C10	H32	1.091840
C11	C13	1.336449
C11	H33	1.086461
C13	C15	1.499191
C13	C16	1.498054
C14	H35	1.089840
C14	H34	1.089954
C15	H36	1.093469
C15	H37	1.093405
C15	H38	1.090147
C16	H40	1.093231
C16	H39	1.088451
C16	H41	1.093385
C17	C18	1.333735
C17	C19	1.483081
C17	C23	1.483446
C18	C24	1.483656
C18	C20	1.482997
C19	H42	1.094952
C19	H43	1.092559
C19	C21	1.529826
C20	H45	1.092706
C20	C22	1.530046
C20	H44	1.094983
C21	H47	1.093869
C21	C22	1.528284
C21	H46	1.090955
C22	H49	1.093733
C22	H48	1.090959

Solvation input


CPCM Dielectric	-0.03048657Eh
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	-1094.88157566	Eh
Nuclear Repulsion	2025.36056379	Eh
Electronic Energy	-3120.24213945	Eh
One Electron Energy	-5512.74877619	Eh
Two Electron Energy	2392.50663674	Eh
Potential Energy	-2184.91980967	Eh
Kinetic Energy	1090.03823401	Eh
Virial Ratio	2.00444328
Dispersion correction	-0.021648730	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.05594	-23.31097	-1.25503
y	-13.92595	12.41989	-1.50606
z	-1.77678	1.21473	-0.56205
μ [Debye]			5.18377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88157566	Eh
Final Single Point Energy	-1094.90322439
CPCM Dielectric	-0.03048657	Eh
Nuclear Repulsion	2025.36056379	Eh
Dispersion correction	-0.021648730	Eh

Report data

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