Tetramethrin_1R_CONF92_octanol

Title:	Tetramethrin_1R_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444251
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_CONF92_octanol
O	0.506896	1.846574	-1.106027
O	0.653819	1.485139	1.095531
O	-1.650180	0.076209	-2.490666
O	-2.398898	2.151305	1.484265
N	-1.757392	1.387428	-0.600331
C	3.694565	1.053556	0.516981
C	3.030857	-0.286493	0.451846
C	2.464432	0.876331	-0.353829
C	3.624681	1.824118	1.813020
C	4.988500	1.284790	-0.227051
C	3.603829	-1.433377	-0.277404
C	1.143602	1.421525	-0.005173
C	3.626820	-2.708940	0.123224
C	-0.800894	2.381115	-0.970254
C	4.234857	-3.769565	-0.745703
C	3.078323	-3.213468	1.422746
C	-3.038242	-0.526984	-0.598355
C	-3.254611	0.084251	0.566736
C	-3.651760	-1.811946	-1.014700
C	-4.166024	-0.402210	1.631090
C	-4.268689	-2.497677	0.205662
C	-5.054813	-1.517386	1.075314
C	-2.082406	0.289898	-1.386903
C	-2.444372	1.328244	0.608175
H	2.448359	-0.528798	1.334241
H	2.664689	0.845825	-1.418979
H	4.519978	1.616940	2.402955
H	2.765361	1.563170	2.425894
H	3.595294	2.900653	1.631779
H	5.005966	0.820254	-1.211978
H	5.832688	0.890151	0.342361
H	5.157602	2.354041	-0.369083
H	4.041190	-1.206337	-1.245462
H	-1.037605	2.787170	-1.950970
H	-0.834598	3.188445	-0.238583
H	4.626389	-3.365157	-1.679174
H	3.500094	-4.539825	-0.995604
H	5.052944	-4.280674	-0.230879
H	2.322607	-3.983983	1.248562
H	2.626902	-2.442220	2.043583
H	3.868165	-3.687195	2.011823
H	-4.412217	-1.620614	-1.778847
H	-2.904782	-2.453990	-1.487722
H	-3.571690	-0.763237	2.476851
H	-4.769631	0.421130	2.020810
H	-4.917729	-3.311286	-0.121523
H	-3.472343	-2.952669	0.801801
H	-5.531876	-2.048506	1.900242
H	-5.859863	-1.074829	0.481738

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	1.340873
O1	C14	1.419325
O2	C12	1.206434
O3	C23	1.204481
O4	C24	1.202926
N5	C23	1.388849
N5	C14	1.427986
N5	C24	1.391377
C6	C7	1.496824
C6	C9	1.509426
C6	C10	1.510404
C6	C8	1.517546
C7	C8	1.523847
C7	H25	1.084729
C7	C11	1.474939
C8	C12	1.470846
C8	H26	1.084241
C9	H27	1.092018
C9	H29	1.092080
C9	H28	1.087262
C10	H31	1.092073
C10	H32	1.091818
C10	H30	1.089119
C11	C13	1.337196
C11	H33	1.086263
C13	C16	1.498050
C13	C15	1.499890
C14	H35	1.090073
C14	H34	1.087528
C15	H36	1.090051
C15	H38	1.093409
C15	H37	1.093448
C16	H40	1.088137
C16	H41	1.093288
C16	H39	1.093225
C17	C19	1.483535
C17	C23	1.484159
C17	C18	1.333364
C18	C24	1.485168
C18	C20	1.483296
C19	H43	1.092679
C19	C21	1.529742
C19	H42	1.094908
C20	H44	1.094936
C20	C22	1.530507
C20	H45	1.092754
C21	H46	1.090992
C21	C22	1.528154
C21	H47	1.093877
C22	H49	1.093753
C22	H48	1.090955

Solvation input


CPCM Dielectric	-0.03314613Eh
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	-1094.87993894	Eh
Nuclear Repulsion	2106.15709827	Eh
Electronic Energy	-3201.03703721	Eh
One Electron Energy	-5674.95786989	Eh
Two Electron Energy	2473.92083268	Eh
Potential Energy	-2184.91836104	Eh
Kinetic Energy	1090.03842210	Eh
Virial Ratio	2.00444160
Dispersion correction	-0.022577298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.89659	-19.21627	-0.31968
y	-19.19063	17.87890	-1.31173
z	6.59059	-6.82230	-0.23172
μ [Debye]			3.48192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87993894	Eh
Final Single Point Energy	-1094.90251624
CPCM Dielectric	-0.03314613	Eh
Nuclear Repulsion	2106.15709827	Eh
Dispersion correction	-0.022577298	Eh

Report data

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