Tetramethrin_1R_CONF226_octanol

Title:	Tetramethrin_1R_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415123
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_CONF226_octanol
O	0.617614	0.985001	-0.689414
O	1.929501	2.188058	-2.028520
O	-1.961329	2.165748	1.071530
O	-1.879309	-0.931767	-2.251339
N	-1.666228	0.842620	-0.792712
C	3.105802	1.121165	1.192366
C	2.837988	-0.245363	0.659379
C	2.942472	0.917728	-0.308532
C	2.035767	1.819091	1.995850
C	4.502213	1.479569	1.640018
C	3.867609	-1.317232	0.637969
C	1.805575	1.432406	-1.091775
C	3.914798	-2.304515	-0.260390
C	-0.537040	1.488714	-1.359652
C	4.967556	-3.367945	-0.197836
C	2.938778	-2.437650	-1.388542
C	-3.329200	0.207687	0.668595
C	-3.300940	-0.703525	-0.305103
C	-4.272956	0.203869	1.812968
C	-4.196870	-1.881422	-0.398991
C	-5.413956	-0.775388	1.530279
C	-4.907266	-2.090511	0.939651
C	-2.267826	1.210571	0.405996
C	-2.224974	-0.342343	-1.260698
H	1.822677	-0.595978	0.823908
H	3.869492	0.990903	-0.866520
H	2.176158	1.602469	3.057042
H	1.025167	1.509730	1.737186
H	2.096628	2.902502	1.873462
H	4.666834	1.170365	2.674586
H	4.653114	2.559806	1.592840
H	5.274215	1.014125	1.027035
H	4.612991	-1.301230	1.428399
H	-0.496182	1.268718	-2.425836
H	-0.620290	2.566801	-1.220937
H	4.519240	-4.359542	-0.092269
H	5.654948	-3.219491	0.635085
H	5.555352	-3.392713	-1.119492
H	3.455981	-2.416862	-2.351665
H	2.181729	-1.655052	-1.400117
H	2.421903	-3.399799	-1.339675
H	-3.734437	-0.079904	2.723176
H	-4.657453	1.210495	1.993734
H	-4.922390	-1.718680	-1.202686
H	-3.628596	-2.770344	-0.683373
H	-5.966022	-0.967254	2.451458
H	-6.119364	-0.313888	0.833331
H	-5.737665	-2.785517	0.807474
H	-4.215322	-2.560951	1.644287

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	1.331659
O1	C14	1.426945
O2	C12	1.209900
O3	C23	1.203843
O4	C24	1.203443
N5	C23	1.390758
N5	C14	1.419128
N5	C24	1.391167
C6	C7	1.491039
C6	C8	1.523403
C6	C10	1.509573
C6	C9	1.509193
C7	C8	1.516756
C7	H25	1.086672
C7	C11	1.486432
C8	C12	1.473397
C8	H26	1.084468
C9	H27	1.092137
C9	H29	1.091999
C9	H28	1.088083
C10	H31	1.091746
C10	H30	1.092263
C10	H32	1.090125
C11	H33	1.086568
C11	C13	1.335666
C13	C15	1.497697
C13	C16	1.497687
C14	H34	1.089411
C14	H35	1.090158
C15	H36	1.093342
C15	H37	1.090093
C15	H38	1.093420
C16	H39	1.093406
C16	H40	1.088906
C16	H41	1.093288
C17	C23	1.483661
C17	C19	1.483334
C17	C18	1.333864
C18	C24	1.483684
C18	C20	1.482885
C19	H42	1.094992
C19	H43	1.092616
C19	C21	1.529947
C20	H44	1.094893
C20	H45	1.092699
C20	C22	1.529818
C21	C22	1.528111
C21	H47	1.093764
C21	H46	1.090945
C22	H48	1.090902
C22	H49	1.093898

Solvation input


CPCM Dielectric	-0.03044724Eh
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	-1094.87818532	Eh
Nuclear Repulsion	2106.57241897	Eh
Electronic Energy	-3201.45060429	Eh
One Electron Energy	-5674.83591621	Eh
Two Electron Energy	2473.38531192	Eh
Potential Energy	-2184.91436838	Eh
Kinetic Energy	1090.03618307	Eh
Virial Ratio	2.00444206
Dispersion correction	-0.023721743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.02990	-14.47079	-1.44089
y	-13.78630	12.24871	-1.53759
z	11.88500	-10.35682	1.52818
μ [Debye]			6.61634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87818532	Eh
Final Single Point Energy	-1094.90190706
CPCM Dielectric	-0.03044724	Eh
Nuclear Repulsion	2106.57241897	Eh
Dispersion correction	-0.023721743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License