Tetramethrin_1R_CONF150_octanol

Title:	Tetramethrin_1R_CONF150_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415145
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_CONF150_octanol
O	0.203110	1.011450	0.298270
O	1.738625	1.298665	1.892882
O	-2.781874	2.547882	-0.669609
O	-1.892645	-1.202918	1.734665
N	-2.050359	0.864271	0.727355
C	3.735886	1.132531	-0.511864
C	3.675007	-0.204780	0.160317
C	2.386374	0.478405	-0.262246
C	4.177577	2.325761	0.299683
C	4.168179	1.213455	-1.955961
C	4.071430	-1.455979	-0.518712
C	1.453634	0.969761	0.766202
C	4.956202	-2.355049	-0.075911
C	-0.830719	1.424148	1.191119
C	5.254984	-3.591245	-0.869861
C	5.728021	-2.236809	1.202210
C	-3.965686	0.444232	-0.479625
C	-3.707772	-0.655333	0.229857
C	-5.118753	0.615818	-1.396303
C	-4.539742	-1.882787	0.238128
C	-5.754832	-0.747559	-1.675379
C	-5.895416	-1.584579	-0.404717
C	-2.905311	1.445630	-0.202413
C	-2.462305	-0.435595	1.003156
H	3.862169	-0.167172	1.228491
H	1.906066	0.078153	-1.148444
H	3.983653	2.220153	1.364305
H	3.687350	3.239234	-0.043815
H	5.253553	2.467304	0.178500
H	5.257817	1.199047	-2.027418
H	3.819876	2.143843	-2.408515
H	3.787101	0.392109	-2.561628
H	3.587046	-1.655483	-1.470466
H	-0.904637	2.511288	1.195878
H	-0.638617	1.078251	2.205386
H	4.679577	-3.638278	-1.794296
H	5.034613	-4.492187	-0.290821
H	6.315440	-3.645264	-1.130202
H	5.563071	-3.111061	1.836232
H	5.483650	-1.352286	1.786169
H	6.800930	-2.206170	0.996385
H	-5.844625	1.296944	-0.940321
H	-4.799494	1.095768	-2.324516
H	-4.016553	-2.676267	-0.305382
H	-4.663889	-2.251039	1.259296
H	-6.731369	-0.606028	-2.140332
H	-5.139431	-1.289359	-2.399376
H	-6.406811	-2.521811	-0.628618
H	-6.523810	-1.049917	0.313376

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	1.426990
O1	C12	1.335855
O2	C12	1.207810
O3	C23	1.203523
O4	C24	1.203496
N5	C14	1.419881
N5	C23	1.390464
N5	C24	1.391193
C6	C8	1.520320
C6	C9	1.509138
C6	C10	1.509583
C6	C7	1.497977
C7	H25	1.085099
C7	C11	1.477745
C7	C8	1.518511
C8	H26	1.084548
C8	C12	1.472800
C9	H27	1.087281
C9	H29	1.091991
C9	H28	1.092129
C10	H31	1.091669
C10	H30	1.092074
C10	H32	1.089340
C11	C13	1.336870
C11	H33	1.086400
C13	C16	1.497758
C13	C15	1.499269
C14	H35	1.088708
C14	H34	1.089660
C15	H37	1.093411
C15	H38	1.093281
C15	H36	1.089902
C16	H39	1.092478
C16	H41	1.092903
C16	H40	1.087707
C17	C23	1.484601
C17	C19	1.483005
C17	C18	1.333764
C18	C20	1.482864
C18	C24	1.482385
C19	H43	1.092638
C19	H42	1.094871
C19	C21	1.530123
C20	H45	1.092614
C20	H44	1.094870
C20	C22	1.529716
C21	H47	1.093818
C21	C22	1.528054
C21	H46	1.090796
C22	H48	1.090899
C22	H49	1.093801

Solvation input


CPCM Dielectric	-0.03058317Eh
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	-1094.88099119	Eh
Nuclear Repulsion	2033.57097183	Eh
Electronic Energy	-3128.45196303	Eh
One Electron Energy	-5529.25524374	Eh
Two Electron Energy	2400.80328071	Eh
Potential Energy	-2184.92625322	Eh
Kinetic Energy	1090.04526203	Eh
Virial Ratio	2.00443626
Dispersion correction	-0.021535751	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.55434	-22.71044	-1.15610
y	-11.81769	10.85057	-0.96711
z	-9.60374	8.25034	-1.35340
μ [Debye]			5.14899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.88099119	Eh
Final Single Point Energy	-1094.90252695
CPCM Dielectric	-0.03058317	Eh
Nuclear Repulsion	2033.57097183	Eh
Dispersion correction	-0.021535751	Eh

Report data

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