Tetramethrin_1R_CONF218_octanol

Title:	Tetramethrin_1R_CONF218_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415125
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_CONF218_octanol
O	0.595416	0.866784	-0.689322
O	1.909188	2.353170	-1.702662
O	-2.203267	-0.689745	-2.144077
O	-1.704170	2.167054	1.351861
N	-1.696104	0.952743	-0.606224
C	3.072275	0.603506	1.194734
C	2.846316	-0.618251	0.369034
C	2.922114	0.730149	-0.315842
C	1.975302	1.073296	2.119094
C	4.456214	0.897411	1.721395
C	3.915628	-1.625337	0.135855
C	1.784597	1.399550	-0.968734
C	4.099574	-2.297375	-1.003231
C	-0.553125	1.528940	-1.218450
C	5.190816	-3.313951	-1.144112
C	3.255285	-2.097094	-2.224148
C	-3.456339	-0.437342	-0.087468
C	-3.299882	0.389501	0.947386
C	-4.505955	-1.479542	-0.196336
C	-4.122712	0.382386	2.180772
C	-5.568269	-1.247515	0.880482
C	-4.949300	-0.904070	2.235040
C	-2.413254	-0.132533	-1.098554
C	-2.162377	1.296233	0.658324
H	1.842464	-1.028572	0.445653
H	3.850475	0.944347	-0.834013
H	2.143816	0.667710	3.119028
H	0.983324	0.752032	1.809011
H	1.966417	2.161626	2.205891
H	5.241997	0.596596	1.028190
H	4.631176	0.380402	2.667436
H	4.573923	1.967139	1.906007
H	4.572614	-1.840139	0.974702
H	-0.611261	1.389483	-2.297718
H	-0.521921	2.595585	-0.998913
H	4.779458	-4.305783	-1.349932
H	5.806986	-3.385215	-0.247672
H	5.845712	-3.071810	-1.985468
H	2.398335	-1.446839	-2.056081
H	2.878520	-3.054658	-2.592843
H	3.847243	-1.667322	-3.037293
H	-4.952676	-1.464034	-1.193534
H	-4.048804	-2.468329	-0.087527
H	-3.481601	0.471331	3.061347
H	-4.770864	1.264489	2.190914
H	-6.226235	-0.432213	0.566387
H	-6.194852	-2.135848	0.971411
H	-4.309188	-1.729096	2.560475
H	-5.732565	-0.802332	2.987462

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	1.332690
O1	C14	1.427436
O2	C12	1.209779
O3	C23	1.203203
O4	C24	1.203859
N5	C24	1.390855
N5	C14	1.418881
N5	C23	1.390869
C6	C7	1.491820
C6	C10	1.509649
C6	C8	1.523295
C6	C9	1.509468
C7	C8	1.514260
C7	H25	1.087176
C7	C11	1.487287
C8	C12	1.472518
C8	H26	1.084544
C9	H27	1.092138
C9	H29	1.091822
C9	H28	1.087834
C10	H32	1.091904
C10	H31	1.092201
C10	H30	1.090173
C11	C13	1.335286
C11	H33	1.086938
C13	C15	1.498026
C13	C16	1.497857
C14	H35	1.089450
C14	H34	1.089792
C15	H37	1.090114
C15	H38	1.093344
C15	H36	1.093301
C16	H41	1.093766
C16	H39	1.088780
C16	H40	1.093077
C17	C23	1.484328
C17	C19	1.483148
C17	C18	1.333818
C18	C20	1.482680
C18	C24	1.483117
C19	H42	1.092796
C19	H43	1.094772
C19	C21	1.530322
C20	H45	1.094673
C20	H44	1.092862
C20	C22	1.530086
C21	H46	1.093751
C21	C22	1.528367
C21	H47	1.090876
C22	H48	1.093764
C22	H49	1.090868

Solvation input


CPCM Dielectric	-0.03048631Eh
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	-1094.87804846	Eh
Nuclear Repulsion	2102.75375333	Eh
Electronic Energy	-3197.63180179	Eh
One Electron Energy	-5667.23717869	Eh
Two Electron Energy	2469.60537690	Eh
Potential Energy	-2184.91675287	Eh
Kinetic Energy	1090.03870441	Eh
Virial Ratio	2.00443961
Dispersion correction	-0.023865739	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.70600	-15.13107	-1.42507
y	-14.77297	13.18157	-1.59139
z	9.10437	-7.74443	1.35994
μ [Debye]			6.43672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87804846	Eh
Final Single Point Energy	-1094.9019142
CPCM Dielectric	-0.03048631	Eh
Nuclear Repulsion	2102.75375333	Eh
Dispersion correction	-0.023865739	Eh

Report data

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