Tetramethrin_1R_CONF83_octanol

Title:	Tetramethrin_1R_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404149
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_CONF83_octanol
O	0.513565	1.652688	-1.229778
O	0.611477	1.403836	0.989192
O	-2.408789	2.171845	1.306528
O	-1.714662	-0.118738	-2.559597
N	-1.773261	1.279068	-0.729818
C	3.684699	1.129486	0.460086
C	3.100911	-0.243892	0.579461
C	2.471251	0.757768	-0.377550
C	3.554933	2.063772	1.637876
C	4.968237	1.338751	-0.307933
C	3.761623	-1.441393	0.027872
C	1.128521	1.290844	-0.094977
C	3.845055	-2.646651	0.601379
C	-0.784528	2.221912	-1.144455
C	4.561736	-3.770634	-0.085871
C	3.264231	-3.008220	1.933945
C	-3.352935	0.110162	0.470526
C	-3.152028	-0.565016	-0.661418
C	-4.306466	-0.276576	1.538609
C	-3.827859	-1.832932	-1.030449
C	-5.250375	-1.360161	1.012840
C	-4.506879	-2.424435	0.206282
C	-2.480346	1.311818	0.468616
C	-2.145861	0.165295	-1.471456
H	2.526853	-0.395768	1.486960
H	2.678016	0.602024	-1.430525
H	4.447648	1.983807	2.261842
H	2.698464	1.843938	2.270526
H	3.476864	3.103100	1.311306
H	5.027837	0.741165	-1.216525
H	5.831008	1.087437	0.312425
H	5.066876	2.385899	-0.600749
H	4.226161	-1.318836	-0.946232
H	-0.998672	2.573577	-2.151166
H	-0.806183	3.073027	-0.463767
H	5.380906	-4.149666	0.531295
H	4.978087	-3.469922	-1.047448
H	3.890836	-4.616607	-0.259266
H	2.554011	-3.833317	1.831976
H	2.747817	-2.189227	2.430723
H	4.047383	-3.361329	2.610154
H	-3.747395	-0.636088	2.408698
H	-4.866401	0.596351	1.883168
H	-4.560553	-1.637015	-1.820087
H	-3.108587	-2.537097	-1.455845
H	-5.775809	-1.823361	1.849275
H	-6.014792	-0.897525	0.381850
H	-5.195948	-3.213958	-0.097038
H	-3.750297	-2.895556	0.840491

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	1.340476
O1	C14	1.419979
O2	C12	1.206451
O3	C23	1.202856
O4	C24	1.204433
N5	C24	1.389010
N5	C14	1.427751
N5	C23	1.391864
C6	C7	1.497072
C6	C9	1.508946
C6	C10	1.510336
C6	C8	1.520613
C7	C8	1.521731
C7	C11	1.474720
C7	H25	1.084511
C8	C12	1.472053
C8	H26	1.084327
C9	H27	1.092093
C9	H29	1.092220
C9	H28	1.087250
C10	H31	1.091960
C10	H32	1.091783
C10	H30	1.089128
C11	C13	1.337355
C11	H33	1.086137
C13	C16	1.497939
C13	C15	1.499761
C14	H35	1.090047
C14	H34	1.087655
C15	H37	1.090140
C15	H36	1.093434
C15	H38	1.093546
C16	H40	1.088219
C16	H41	1.093285
C16	H39	1.093433
C17	C23	1.485056
C17	C19	1.483101
C17	C18	1.333239
C18	C20	1.483423
C18	C24	1.483876
C19	H42	1.094927
C19	C21	1.530214
C19	H43	1.092817
C20	H45	1.092777
C20	C22	1.529852
C20	H44	1.094875
C21	H47	1.093853
C21	H46	1.090990
C21	C22	1.528398
C22	H48	1.090947
C22	H49	1.093889

Solvation input


CPCM Dielectric	-0.03310710Eh
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	-1094.88023967	Eh
Nuclear Repulsion	2095.96907243	Eh
Electronic Energy	-3190.84931211	Eh
One Electron Energy	-5654.61156565	Eh
Two Electron Energy	2463.76225355	Eh
Potential Energy	-2184.91387669	Eh
Kinetic Energy	1090.03363702	Eh
Virial Ratio	2.00444629
Dispersion correction	-0.022454592	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.23472	-19.57335	-0.33862
y	-17.32325	16.14508	-1.17817
z	8.65291	-8.80784	-0.15492
μ [Debye]			3.14069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88023967	Eh
Final Single Point Energy	-1094.90269427
CPCM Dielectric	-0.0331071	Eh
Nuclear Repulsion	2095.96907243	Eh
Dispersion correction	-0.022454592	Eh

Report data

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