Tetramethrin_1R_CONF93_octanol

Title:	Tetramethrin_1R_CONF93_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407036
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_CONF93_octanol
O	0.100279	-1.176460	0.078831
O	1.399408	-1.248943	1.902249
O	-1.625425	1.076538	1.580655
O	-3.194353	-2.242143	-1.093810
N	-2.157341	-0.833447	0.410214
C	2.843661	1.049327	0.299070
C	3.674833	-0.200084	0.292817
C	2.220047	-0.272541	-0.123105
C	2.485845	1.670365	1.627548
C	3.021021	2.075738	-0.793822
C	4.730091	-0.440300	-0.710045
C	1.238765	-0.946863	0.745152
C	5.933274	-0.978981	-0.485585
C	-1.042505	-1.629823	0.796425
C	6.924918	-1.125289	-1.600913
C	6.423676	-1.450859	0.850569
C	-3.562998	0.968383	0.127340
C	-4.017362	-0.005368	-0.662842
C	-4.189395	2.303796	0.282735
C	-5.214942	0.089243	-1.532488
C	-5.601259	2.275217	-0.305574
C	-5.646231	1.552418	-1.651409
C	-2.342681	0.482268	0.817042
C	-3.122877	-1.183284	-0.526105
H	3.869181	-0.599221	1.282375
H	2.018701	-0.360966	-1.185191
H	2.496295	0.960514	2.451848
H	1.495878	2.131211	1.592161
H	3.204956	2.455970	1.868191
H	3.882947	2.712527	-0.583382
H	2.142083	2.720611	-0.853890
H	3.167779	1.633966	-1.778491
H	4.500019	-0.137096	-1.727282
H	-0.889561	-1.557634	1.871531
H	-1.240394	-2.668346	0.536366
H	7.861198	-0.612813	-1.362425
H	6.552248	-0.719920	-2.541721
H	7.182896	-2.175263	-1.764109
H	5.632091	-1.605588	1.580618
H	7.128919	-0.734443	1.279332
H	6.965708	-2.392957	0.750307
H	-4.211021	2.593988	1.335806
H	-3.572352	3.053539	-0.223072
H	-5.006054	-0.337882	-2.516162
H	-6.018747	-0.519373	-1.105809
H	-6.272926	1.774193	0.397299
H	-5.971219	3.295460	-0.416700
H	-4.987707	2.064283	-2.358828
H	-6.652605	1.602927	-2.069236

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	C14	1.423529
O1	C12	1.338973
O2	C12	1.206620
O3	C23	1.204457
O4	C24	1.203570
N5	C23	1.389592
N5	C14	1.423458
N5	C24	1.389726
C6	C8	1.521335
C6	C7	1.500638
C6	C9	1.509495
C6	C10	1.509765
C7	C8	1.514808
C7	H25	1.084577
C7	C11	1.475468
C8	H26	1.084613
C8	C12	1.473599
C9	H27	1.087873
C9	H28	1.092550
C9	H29	1.091881
C10	H32	1.089162
C10	H31	1.091788
C10	H30	1.092109
C11	C13	1.337239
C11	H33	1.086111
C13	C16	1.499490
C13	C15	1.499573
C14	H34	1.088327
C14	H35	1.088724
C15	H36	1.093677
C15	H38	1.093449
C15	H37	1.090104
C16	H40	1.092912
C16	H41	1.091513
C16	H39	1.087897
C17	C23	1.483634
C17	C19	1.483189
C17	C18	1.333801
C18	C24	1.485357
C18	C20	1.483049
C19	H43	1.094850
C19	H42	1.092537
C19	C21	1.529799
C20	H44	1.092559
C20	H45	1.094793
C20	C22	1.530044
C21	C22	1.528310
C21	H47	1.090924
C21	H46	1.093706
C22	H48	1.093664
C22	H49	1.090834

Solvation input


CPCM Dielectric	-0.03048506Eh
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	-1094.87977663	Eh
Nuclear Repulsion	2054.22415916	Eh
Electronic Energy	-3149.10393579	Eh
One Electron Energy	-5570.69294166	Eh
Two Electron Energy	2421.58900588	Eh
Potential Energy	-2184.91748608	Eh
Kinetic Energy	1090.03770945	Eh
Virial Ratio	2.00444211
Dispersion correction	-0.022231231	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.97324	-23.08625	-1.11301
y	12.13990	-10.80744	1.33246
z	-5.79638	4.64116	-1.15522
μ [Debye]			5.30059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87977663	Eh
Final Single Point Energy	-1094.90200786
CPCM Dielectric	-0.03048506	Eh
Nuclear Repulsion	2054.22415916	Eh
Dispersion correction	-0.022231231	Eh

Report data

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