Tetramethrin_1R_CONF95_octanol

Title:	Tetramethrin_1R_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415100
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_CONF95_octanol
O	0.428145	1.166670	0.182584
O	1.630126	1.201045	-1.711771
O	-2.762351	2.296787	1.580862
O	-1.500715	-0.347402	-1.888187
N	-1.846849	1.233137	-0.251030
C	2.569053	-1.571545	-0.512857
C	3.660572	-0.559026	-0.435570
C	2.289366	-0.206335	0.106772
C	1.993178	-1.928113	-1.861486
C	2.559595	-2.728995	0.455743
C	4.817776	-0.702589	0.484369
C	1.451687	0.778924	-0.596033
C	5.599021	0.300592	0.893544
C	-0.618813	1.945338	-0.381891
C	6.770245	0.058475	1.795574
C	5.381885	1.728557	0.499585
C	-3.838059	0.393577	0.543180
C	-3.460009	-0.398509	-0.460911
C	-5.091259	0.246652	1.322644
C	-4.209699	-1.586228	-0.938366
C	-6.025701	-0.728976	0.605219
C	-5.278386	-1.958561	0.090820
C	-2.799727	1.435797	0.740867
C	-2.169796	0.104931	-0.994507
H	3.884392	-0.072443	-1.381590
H	2.172591	-0.212633	1.184704
H	0.938973	-2.201075	-1.780402
H	2.523634	-2.791598	-2.268141
H	2.077749	-1.125480	-2.590965
H	3.190492	-3.542453	0.090732
H	1.547770	-3.123787	0.566070
H	2.912556	-2.454079	1.449626
H	5.054377	-1.707041	0.823628
H	-0.428025	2.170256	-1.429188
H	-0.693304	2.878760	0.172414
H	7.700971	0.396769	1.332307
H	6.884978	-0.995561	2.048745
H	6.668698	0.619846	2.728387
H	6.248424	2.117103	-0.042023
H	5.267815	2.359432	1.385003
H	4.504041	1.876093	-0.127699
H	-4.853510	-0.109765	2.330007
H	-5.570448	1.219831	1.454749
H	-4.665669	-1.363328	-1.908318
H	-3.526419	-2.420790	-1.112770
H	-6.826944	-1.031410	1.280639
H	-6.502689	-0.218312	-0.236117
H	-5.980484	-2.667104	-0.350725
H	-4.804261	-2.471593	0.932476

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	1.343216
O1	C14	1.421646
O2	C12	1.206191
O3	C23	1.203450
O4	C24	1.204549
N5	C24	1.389209
N5	C14	1.425632
N5	C23	1.390290
C6	C10	1.509293
C6	C7	1.490833
C6	C9	1.509163
C6	C8	1.525111
C7	C11	1.485267
C7	H25	1.087112
C7	C8	1.516157
C8	C12	1.471861
C8	H26	1.084257
C9	H29	1.087893
C9	H28	1.091952
C9	H27	1.091985
C10	H32	1.089937
C10	H31	1.091706
C10	H30	1.092235
C11	H33	1.086278
C11	C13	1.335717
C13	C16	1.497143
C13	C15	1.498013
C14	H35	1.088154
C14	H34	1.088035
C15	H38	1.093430
C15	H36	1.093302
C15	H37	1.090069
C16	H40	1.093152
C16	H39	1.093251
C16	H41	1.088973
C17	C23	1.484398
C17	C19	1.483126
C17	C18	1.333612
C18	C20	1.483467
C18	C24	1.484192
C19	H42	1.094686
C19	H43	1.092772
C19	C21	1.529618
C20	H44	1.094715
C20	H45	1.092603
C20	C22	1.529689
C21	C22	1.528059
C21	H47	1.093683
C21	H46	1.090710
C22	H48	1.090842
C22	H49	1.093792

Solvation input


CPCM Dielectric	-0.03019218Eh
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	-1094.87851614	Eh
Nuclear Repulsion	2082.13108263	Eh
Electronic Energy	-3177.00959877	Eh
One Electron Energy	-5626.63724307	Eh
Two Electron Energy	2449.62764430	Eh
Potential Energy	-2184.91712654	Eh
Kinetic Energy	1090.03861041	Eh
Virial Ratio	2.00444012
Dispersion correction	-0.023208785	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.58884	-17.90309	-1.31425
y	-14.36160	13.18362	-1.17798
z	5.09429	-4.11148	0.98281
μ [Debye]			5.13469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87851614	Eh
Final Single Point Energy	-1094.90172492
CPCM Dielectric	-0.03019218	Eh
Nuclear Repulsion	2082.13108263	Eh
Dispersion correction	-0.023208785	Eh

Report data

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