Tetramethrin_1R_CONF11_octanol

Title:	Tetramethrin_1R_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404197
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_CONF11_octanol
O	0.541340	1.699491	-1.437228
O	0.430803	-0.534078	-1.443139
O	-1.492192	2.658367	0.615666
O	-2.511567	-0.487430	-2.505999
N	-1.770710	1.275123	-1.206833
C	2.278124	0.246316	1.098884
C	2.951873	-0.670887	0.113411
C	2.270088	0.577927	-0.383287
C	1.012796	-0.228023	1.770593
C	3.111500	1.140724	1.981690
C	4.419739	-0.792347	0.009204
C	1.009672	0.480519	-1.143871
C	5.090341	-1.947767	-0.019191
C	-0.740070	1.805741	-2.042262
C	6.581413	-1.975624	-0.158945
C	4.414703	-3.291072	0.063551
C	-2.979097	0.750031	0.682422
C	-3.267876	-0.178247	-0.230023
C	-3.541474	0.807723	2.052858
C	-4.194330	-1.317451	-0.022806
C	-4.746649	-0.129381	2.149444
C	-4.482593	-1.473517	1.471792
C	-2.004968	1.700946	0.094604
C	-2.502616	0.118622	-1.467169
H	2.401038	-1.585651	-0.080984
H	2.902338	1.413998	-0.665204
H	1.258651	-0.748064	2.698813
H	0.432515	-0.918711	1.160080
H	0.368933	0.615414	2.031125
H	3.994417	1.532903	1.478378
H	3.448350	0.597376	2.867236
H	2.523264	1.994688	2.323653
H	4.983754	0.132896	-0.064305
H	-0.776181	1.297942	-3.006166
H	-0.884385	2.871973	-2.200105
H	7.047486	-2.474501	0.695240
H	7.008529	-0.975749	-0.239544
H	6.881998	-2.541462	-1.045394
H	3.664317	-3.333997	0.853468
H	5.136800	-4.083489	0.260105
H	3.911384	-3.547454	-0.871688
H	-2.765966	0.519193	2.770378
H	-3.820297	1.832693	2.308787
H	-5.119314	-1.137656	-0.580489
H	-3.767734	-2.234383	-0.436168
H	-5.006038	-0.283846	3.197810
H	-5.611567	0.348840	1.680651
H	-5.337583	-2.136602	1.611251
H	-3.628505	-1.959412	1.952525

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	1.338389
O1	C14	1.421044
O2	C12	1.205843
O3	C23	1.204616
O4	C24	1.202725
N5	C23	1.389223
N5	C14	1.428886
N5	C24	1.393182
C6	C7	1.505442
C6	C10	1.507922
C6	C9	1.509054
C6	C8	1.518836
C7	C8	1.507009
C7	C11	1.476564
C7	H25	1.085358
C8	H26	1.085464
C8	C12	1.475339
C9	H28	1.089267
C9	H27	1.092007
C9	H29	1.092622
C10	H30	1.089344
C10	H31	1.092194
C10	H32	1.091886
C11	C13	1.336229
C11	H33	1.086090
C13	C15	1.497866
C13	C16	1.505922
C14	H35	1.087470
C14	H34	1.090080
C15	H37	1.090263
C15	H38	1.093762
C15	H36	1.093496
C16	H40	1.089946
C16	H39	1.090363
C16	H41	1.092581
C17	C19	1.482461
C17	C23	1.482800
C17	C18	1.333285
C18	C20	1.482917
C18	C24	1.484683
C19	H43	1.092614
C19	H42	1.095216
C19	C21	1.529686
C20	C22	1.530123
C20	H44	1.094958
C20	H45	1.092528
C21	H47	1.093867
C21	C22	1.528280
C21	H46	1.090969
C22	H49	1.093922
C22	H48	1.090935

Solvation input


CPCM Dielectric	-0.03238164Eh
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	-1094.87759606	Eh
Nuclear Repulsion	2141.77991823	Eh
Electronic Energy	-3236.65751429	Eh
One Electron Energy	-5746.06083727	Eh
Two Electron Energy	2509.40332299	Eh
Potential Energy	-2184.92190363	Eh
Kinetic Energy	1090.04430758	Eh
Virial Ratio	2.00443403
Dispersion correction	-0.024933342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.83757	-18.27708	-0.43951
y	-14.09836	14.00263	-0.09572
z	17.61269	-16.18860	1.42409
μ [Debye]			3.79603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87759606	Eh
Final Single Point Energy	-1094.9025294
CPCM Dielectric	-0.03238164	Eh
Nuclear Repulsion	2141.77991823	Eh
Dispersion correction	-0.024933342	Eh

Report data

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