Tetramethrin_1R_CONF181_octanol

Title:	Tetramethrin_1R_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/444280
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_CONF181_octanol
O	0.629321	0.859261	-1.247213
O	1.429074	2.927666	-0.928492
O	-1.638020	2.327158	0.653871
O	-2.202496	-1.035860	-2.345070
N	-1.687405	0.836777	-1.101446
C	2.414605	0.327056	1.272587
C	2.903787	-0.373599	0.037492
C	2.623204	1.112264	-0.012257
C	1.021247	0.021689	1.767250
C	3.382252	0.625931	2.392067
C	4.302152	-0.833010	-0.109234
C	1.514552	1.735740	-0.760413
C	4.701279	-2.077132	-0.391318
C	-0.575283	1.332626	-1.839185
C	6.157409	-2.400717	-0.542549
C	3.779170	-3.241751	-0.590343
C	-3.175247	0.454843	0.614658
C	-3.333770	-0.537458	-0.262763
C	-3.959240	0.624823	1.861947
C	-4.307050	-1.648702	-0.128073
C	-5.189163	-0.284138	1.817967
C	-4.849167	-1.681943	1.302280
C	-2.098020	1.348646	0.123943
C	-2.374398	-0.339992	-1.378208
H	2.156195	-0.997563	-0.439307
H	3.494328	1.759245	0.005782
H	0.355051	-0.339565	0.986076
H	0.564721	0.900204	2.227889
H	1.069151	-0.757025	2.531460
H	4.369912	0.914893	2.034526
H	3.505310	-0.249297	3.033687
H	3.008361	1.441219	3.014755
H	5.069094	-0.074076	0.018650
H	-0.624275	0.947803	-2.855443
H	-0.605511	2.419408	-1.870272
H	6.790900	-1.521661	-0.422869
H	6.363763	-2.831194	-1.526438
H	6.474046	-3.146687	0.191492
H	4.103218	-4.092120	0.014466
H	3.798341	-3.580511	-1.629642
H	2.743895	-3.031510	-0.329163
H	-3.326553	0.381779	2.721970
H	-4.249653	1.670414	1.989039
H	-5.119474	-1.505264	-0.847928
H	-3.837830	-2.599855	-0.390961
H	-5.630627	-0.349317	2.813446
H	-5.945773	0.166516	1.169157
H	-5.732279	-2.321104	1.343210
H	-4.102559	-2.137752	1.958995

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	1.337469
O1	C14	1.423227
O2	C12	1.206750
O3	C23	1.204122
O4	C24	1.203580
N5	C23	1.390033
N5	C14	1.423707
N5	C24	1.390447
C6	C7	1.501891
C6	C10	1.509603
C6	C9	1.509764
C6	C8	1.520161
C7	C8	1.512941
C7	C11	1.479193
C7	H25	1.084233
C8	H26	1.085250
C8	C12	1.475659
C9	H29	1.092111
C9	H27	1.088372
C9	H28	1.091967
C10	H30	1.089407
C10	H31	1.092174
C10	H32	1.091893
C11	C13	1.336680
C11	H33	1.086524
C13	C15	1.499297
C13	C16	1.498744
C14	H34	1.087782
C14	H35	1.087647
C15	H36	1.090125
C15	H37	1.093586
C15	H38	1.093410
C16	H40	1.093283
C16	H39	1.092670
C16	H41	1.088214
C17	C19	1.482993
C17	C23	1.483274
C17	C18	1.334038
C18	C24	1.484454
C18	C20	1.483334
C19	H42	1.094990
C19	H43	1.092590
C19	C21	1.529985
C20	H44	1.094897
C20	H45	1.092689
C20	C22	1.530002
C21	H47	1.093847
C21	C22	1.528198
C21	H46	1.090925
C22	H49	1.093828
C22	H48	1.090912

Solvation input


CPCM Dielectric	-0.03318010Eh
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	-1094.87813065	Eh
Nuclear Repulsion	2118.06619676	Eh
Electronic Energy	-3212.94432741	Eh
One Electron Energy	-5697.89443837	Eh
Two Electron Energy	2484.95011096	Eh
Potential Energy	-2184.91177929	Eh
Kinetic Energy	1090.03364864	Eh
Virial Ratio	2.00444434
Dispersion correction	-0.024305112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.89302	-15.11480	-1.22179
y	-17.95252	15.97527	-1.97725
z	14.65347	-13.48656	1.16690
μ [Debye]			6.61060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87813065	Eh
Final Single Point Energy	-1094.90243577
CPCM Dielectric	-0.0331801	Eh
Nuclear Repulsion	2118.06619676	Eh
Dispersion correction	-0.024305112	Eh

Report data

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