Tetramethrin_1R_CONF140_octanol

Title:	Tetramethrin_1R_CONF140_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408330
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_CONF140_octanol
O	0.211479	1.367743	0.061721
O	1.516201	1.177210	1.873177
O	-3.088230	2.628290	-0.948472
O	-1.590576	-0.837847	1.576054
N	-2.055000	1.121179	0.460383
C	3.746338	0.946636	-0.343165
C	3.457223	-0.391492	0.262846
C	2.310912	0.442423	-0.258704
C	4.229523	2.062073	0.549494
C	4.339037	0.997824	-1.729645
C	3.799735	-1.666105	-0.417232
C	1.341258	1.019220	0.689790
C	4.887870	-2.396946	-0.159738
C	-0.888174	1.851634	0.824599
C	5.142463	-3.691488	-0.868944
C	5.929842	-2.003626	0.841845
C	-4.017730	0.433011	-0.524728
C	-3.582254	-0.584907	0.219524
C	-5.265786	0.431468	-1.326553
C	-4.278436	-1.884638	0.380143
C	-5.791010	-1.000279	-1.450942
C	-5.717082	-1.755413	-0.124109
C	-3.047265	1.551578	-0.411691
C	-2.302607	-0.186695	0.855517
H	3.532952	-0.409436	1.346564
H	1.885436	0.136530	-1.208627
H	3.890943	1.969213	1.579595
H	3.906777	3.036090	0.174144
H	5.322012	2.065951	0.566341
H	5.422148	0.859499	-1.683816
H	4.149386	1.966753	-2.196384
H	3.938035	0.228321	-2.389717
H	3.103540	-2.025527	-1.169873
H	-1.041942	2.903311	0.588506
H	-0.705167	1.752168	1.892780
H	4.348885	-3.938736	-1.574332
H	5.229181	-4.518261	-0.158483
H	6.086190	-3.659561	-1.420143
H	5.766877	-1.015477	1.269909
H	6.922732	-2.005321	0.384268
H	5.971148	-2.722497	1.665254
H	-6.005808	1.075693	-0.840137
H	-5.088776	0.870189	-2.311570
H	-3.738489	-2.654972	-0.180492
H	-4.256477	-2.203618	1.424996
H	-6.819605	-0.981573	-1.814735
H	-5.203269	-1.534166	-2.203758
H	-6.157598	-2.747819	-0.231950
H	-6.314169	-1.228740	0.626340

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	1.423155
O1	C12	1.338783
O2	C12	1.206636
O3	C23	1.203794
O4	C24	1.204226
N5	C14	1.423974
N5	C23	1.389369
N5	C24	1.388515
C6	C7	1.497138
C6	C8	1.523749
C6	C9	1.508147
C6	C10	1.508721
C7	C8	1.510449
C7	H25	1.086509
C7	C11	1.484742
C8	H26	1.084875
C8	C12	1.473962
C9	H28	1.092594
C9	H29	1.092626
C9	H27	1.088286
C10	H31	1.092079
C10	H30	1.092869
C10	H32	1.090244
C11	C13	1.335840
C11	H33	1.086435
C13	C15	1.497875
C13	C16	1.497857
C14	H35	1.088299
C14	H34	1.088765
C15	H37	1.093539
C15	H38	1.093371
C15	H36	1.090170
C16	H40	1.093257
C16	H41	1.093839
C16	H39	1.089144
C17	C19	1.483432
C17	C23	1.485184
C17	C18	1.334057
C18	C24	1.483427
C18	C20	1.483162
C19	H42	1.095107
C19	H43	1.092734
C19	C21	1.530109
C20	H45	1.092679
C20	C22	1.529925
C20	H44	1.095111
C21	C22	1.528456
C21	H46	1.091193
C21	H47	1.094169
C22	H48	1.091125
C22	H49	1.094107

Solvation input


CPCM Dielectric	-0.03093563Eh
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	-1094.87915228	Eh
Nuclear Repulsion	2045.40320923	Eh
Electronic Energy	-3140.28236152	Eh
One Electron Energy	-5553.10070460	Eh
Two Electron Energy	2412.81834308	Eh
Potential Energy	-2184.90844444	Eh
Kinetic Energy	1090.02929216	Eh
Virial Ratio	2.00444929
Dispersion correction	-0.022356610	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.60349	-23.57642	-0.97294
y	-13.81154	12.85350	-0.95804
z	-7.59298	6.36367	-1.22932
μ [Debye]			4.67004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87915228	Eh
Final Single Point Energy	-1094.90150889
CPCM Dielectric	-0.03093563	Eh
Nuclear Repulsion	2045.40320923	Eh
Dispersion correction	-0.022356610	Eh

Report data

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