Tetramethrin_1R_CONF20_octanol

Title:	Tetramethrin_1R_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415128
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_CONF20_octanol
O	0.607194	1.271857	-1.502693
O	0.435078	-0.923184	-1.113625
O	-1.468006	2.667179	0.259819
O	-2.462719	-1.028132	-2.196698
N	-1.718317	0.947014	-1.252049
C	2.235252	0.268149	1.313524
C	2.882142	-0.839901	0.546226
C	2.273663	0.314120	-0.207350
C	0.930226	-0.001219	2.023484
C	3.099000	1.287183	2.013895
C	4.353259	-1.054920	0.542244
C	1.033272	0.115031	-0.977392
C	5.051442	-1.519117	-0.497083
C	-0.658670	1.288367	-2.147795
C	6.531359	-1.735848	-0.411536
C	4.433050	-1.858322	-1.818654
C	-2.986880	0.824438	0.667510
C	-3.272290	-0.259764	-0.054092
C	-3.584570	1.153503	1.984702
C	-4.229099	-1.321623	0.340443
C	-4.809908	0.269735	2.224317
C	-4.554079	-1.184357	1.828839
C	-1.981227	1.628283	-0.070322
C	-2.467567	-0.226317	-1.300486
H	2.290374	-1.751221	0.498742
H	2.947588	1.055417	-0.624520
H	0.319115	-0.753885	1.526342
H	0.336669	0.911541	2.111851
H	1.124323	-0.362677	3.035514
H	2.565717	2.234043	2.117972
H	4.025784	1.490520	1.476969
H	3.363398	0.947672	3.017758
H	4.881674	-0.845107	1.468372
H	-0.688506	0.608631	-2.999710
H	-0.774547	2.307593	-2.508500
H	7.057844	-1.148525	-1.168632
H	6.787693	-2.781687	-0.600350
H	6.932411	-1.462928	0.564625
H	4.684221	-2.881607	-2.109668
H	4.826060	-1.210878	-2.607617
H	3.348030	-1.769702	-1.824411
H	-2.833976	0.997470	2.766705
H	-3.850220	2.212304	2.031015
H	-5.137296	-1.232118	-0.264757
H	-3.815854	-2.308478	0.118195
H	-5.101828	0.326088	3.273587
H	-5.651641	0.657754	1.644036
H	-5.423614	-1.796747	2.071252
H	-3.719972	-1.578499	2.416308

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	1.340049
O1	C14	1.420859
O2	C12	1.205938
O3	C23	1.204863
O4	C24	1.202550
N5	C23	1.389146
N5	C14	1.428893
N5	C24	1.392992
C6	C7	1.494988
C6	C8	1.522053
C6	C9	1.509866
C6	C10	1.508314
C7	C8	1.506615
C7	C11	1.486753
C7	H25	1.087634
C8	H26	1.085231
C8	C12	1.473489
C9	H29	1.092030
C9	H27	1.089547
C9	H28	1.092360
C10	H31	1.090213
C10	H30	1.091681
C10	H32	1.092206
C11	C13	1.335342
C11	H33	1.086718
C13	C15	1.498147
C13	C16	1.498005
C14	H34	1.090271
C14	H35	1.087363
C15	H38	1.090054
C15	H36	1.093311
C15	H37	1.093223
C16	H40	1.093665
C16	H41	1.088648
C16	H39	1.093109
C17	C19	1.483412
C17	C23	1.483880
C17	C18	1.333290
C18	C24	1.483980
C18	C20	1.482797
C19	H42	1.095110
C19	H43	1.092600
C19	C21	1.529678
C20	H44	1.095034
C20	H45	1.092725
C20	C22	1.529633
C21	C22	1.528475
C21	H46	1.090578
C21	H47	1.093526
C22	H49	1.093710
C22	H48	1.090815

Solvation input


CPCM Dielectric	-0.03129052Eh
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	-1094.87697807	Eh
Nuclear Repulsion	2155.45622759	Eh
Electronic Energy	-3250.33320566	Eh
One Electron Energy	-5773.44744206	Eh
Two Electron Energy	2523.11423640	Eh
Potential Energy	-2184.92412004	Eh
Kinetic Energy	1090.04714197	Eh
Virial Ratio	2.00443085
Dispersion correction	-0.025676131	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.31581	-17.70466	-0.38885
y	-7.78227	8.05832	0.27605
z	14.59855	-13.42048	1.17807
μ [Debye]			3.23045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87697807	Eh
Final Single Point Energy	-1094.9026542
CPCM Dielectric	-0.03129052	Eh
Nuclear Repulsion	2155.45622759	Eh
Dispersion correction	-0.025676131	Eh

Report data

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