Tetramethrin_1R_CONF178_octanol

Title:	Tetramethrin_1R_CONF178_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404174
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_CONF178_octanol
O	0.657739	1.057035	-1.205745
O	1.582205	2.978867	-0.518241
O	-2.231626	-0.607843	-2.252225
O	-1.472020	2.461069	1.007466
N	-1.639997	1.148552	-0.878654
C	2.472016	0.037735	1.162204
C	2.809163	-0.544747	-0.182257
C	2.694742	0.955174	-0.027953
C	1.078839	-0.175380	1.704893
C	3.522436	0.085828	2.244009
C	4.132030	-1.129257	-0.484173
C	1.606015	1.775183	-0.595167
C	4.365833	-2.314402	-1.057635
C	-0.549803	1.683981	-1.622135
C	5.768365	-2.769856	-1.329382
C	3.304120	-3.280950	-1.487729
C	-3.250447	-0.291440	-0.080518
C	-3.020032	0.601126	0.883820
C	-4.249065	-1.385799	-0.010280
C	-3.699154	0.628570	2.202007
C	-5.195311	-1.135121	1.165243
C	-4.442741	-0.690654	2.419306
C	-2.349126	0.002297	-1.221414
C	-1.970505	1.539340	0.414766
H	1.968902	-1.018767	-0.676065
H	3.628843	1.506018	0.010126
H	0.341421	-0.375219	0.929325
H	0.742618	0.687827	2.283020
H	1.075903	-1.036818	2.376075
H	3.590332	-0.877001	2.755120
H	3.265181	0.838347	2.992253
H	4.513897	0.329358	1.864131
H	4.992651	-0.520844	-0.220431
H	-0.692124	1.457420	-2.676413
H	-0.508933	2.763497	-1.494301
H	6.509158	-2.027343	-1.032237
H	5.913824	-2.982581	-2.392196
H	5.991173	-3.698786	-0.797321
H	3.283075	-3.373457	-2.576702
H	2.302647	-3.010831	-1.159563
H	3.517314	-4.279795	-1.099963
H	-4.802327	-1.456173	-0.949934
H	-3.730174	-2.343013	0.105015
H	-2.973143	0.804724	2.999469
H	-4.392312	1.475451	2.233615
H	-5.919344	-0.364673	0.885187
H	-5.767659	-2.040387	1.372539
H	-3.724788	-1.465200	2.703901
H	-5.136184	-0.585949	3.254790

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	1.422884
O1	C12	1.337075
O2	C12	1.206375
O3	C23	1.203598
O4	C24	1.203896
N5	C23	1.390773
N5	C24	1.391002
N5	C14	1.424069
C6	C9	1.510255
C6	C10	1.508641
C6	C8	1.519136
C6	C7	1.503505
C7	C8	1.512172
C7	C11	1.477424
C7	H25	1.083780
C8	H26	1.085092
C8	C12	1.476304
C9	H28	1.091971
C9	H29	1.092048
C9	H27	1.088681
C10	H30	1.092192
C10	H31	1.091941
C10	H32	1.089316
C11	C13	1.337195
C11	H33	1.086460
C13	C15	1.499460
C13	C16	1.498810
C14	H35	1.087827
C14	H34	1.087698
C15	H37	1.093610
C15	H36	1.090135
C15	H38	1.093455
C16	H41	1.092477
C16	H40	1.087936
C16	H39	1.093098
C17	C23	1.483342
C17	C19	1.483170
C17	C18	1.334059
C18	C24	1.483834
C18	C20	1.483097
C19	H43	1.094897
C19	H42	1.092704
C19	C21	1.529730
C20	H45	1.094840
C20	H44	1.092734
C20	C22	1.529867
C21	H47	1.090899
C21	C22	1.528590
C21	H46	1.093730
C22	H49	1.090807
C22	H48	1.093788

Solvation input


CPCM Dielectric	-0.03378811Eh
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	-1094.87817741	Eh
Nuclear Repulsion	2128.04783348	Eh
Electronic Energy	-3222.92601090	Eh
One Electron Energy	-5717.83515403	Eh
Two Electron Energy	2494.90914313	Eh
Potential Energy	-2184.91659976	Eh
Kinetic Energy	1090.03842235	Eh
Virial Ratio	2.00443999
Dispersion correction	-0.024577091	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80521	-14.08104	-1.27583
y	-20.98683	18.94310	-2.04373
z	10.83321	-9.91309	0.92012
μ [Debye]			6.55526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1094.87817741	Eh
Final Single Point Energy	-1094.9027545
CPCM Dielectric	-0.03378811	Eh
Nuclear Repulsion	2128.04783348	Eh
Dispersion correction	-0.024577091	Eh

Report data

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