Allethrin_RS_CONF190_water

Title:	Allethrin_RS_CONF190_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453814
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF190_water
O	0.351554	0.600116	0.388985
O	0.811864	1.813226	2.198537
O	-4.015772	1.977822	-0.392659
C	3.004847	1.444649	-0.784309
C	3.314919	0.236153	0.028888
C	2.554797	1.406183	0.666524
C	2.030320	1.395957	-1.935604
C	4.145924	2.401880	-1.045525
C	2.700283	-1.092990	-0.208573
C	1.173724	1.300059	1.159270
C	2.711420	-2.095169	0.675060
C	-1.010895	0.463404	0.802582
C	3.286580	-1.971352	2.052228
C	2.142069	-3.440173	0.343494
C	-1.839067	1.735215	0.657280
C	-1.655821	-0.532225	-0.125590
C	-2.792990	-0.056000	-0.656032
C	-3.027027	1.306034	-0.169817
C	-1.055140	-1.871681	-0.328550
C	-3.758066	-0.766825	-1.551661
C	-4.753380	-1.555810	-0.752449
C	-4.906134	-2.871620	-0.837277
H	4.334960	0.189360	0.399984
H	3.150153	2.010694	1.340537
H	1.266463	0.628601	-1.854700
H	1.525803	2.356836	-2.050673
H	2.580965	1.206802	-2.858973
H	4.839581	2.446145	-0.205286
H	4.710102	2.092423	-1.927290
H	3.774311	3.412108	-1.226907
H	2.252726	-1.269565	-1.182058
H	-1.040183	0.078026	1.826098
H	4.191908	-2.577031	2.151396
H	2.582034	-2.349944	2.796843
H	3.539070	-0.947429	2.323207
H	1.754779	-3.486637	-0.674019
H	1.331470	-3.702006	1.028099
H	2.899857	-4.220735	0.452137
H	-1.293907	2.510934	0.113381
H	-2.153714	2.161369	1.609291
H	-0.765401	-2.311831	0.627499
H	-1.736809	-2.556193	-0.829331
H	-0.146692	-1.800575	-0.930832
H	-3.225573	-1.427133	-2.238051
H	-4.283325	-0.028754	-2.164338
H	-5.367927	-0.988385	-0.059625
H	-5.635570	-3.395608	-0.233030
H	-4.311488	-3.473077	-1.515447

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	1.430392
O1	C10	1.326357
O2	C10	1.214232
O3	C18	1.215966
C4	C8	1.512145
C4	C6	1.519520
C4	C5	1.489260
C4	C7	1.509157
C5	H23	1.086455
C5	C6	1.534058
C5	C9	1.483505
C6	H24	1.083594
C6	C10	1.470178
C7	H25	1.085752
C7	H27	1.091604
C7	H26	1.091360
C8	H28	1.090468
C8	H30	1.091584
C8	H29	1.091591
C9	C11	1.336149
C9	H31	1.085891
C11	C13	1.497575
C11	C14	1.497709
C12	C15	1.524626
C12	H32	1.094056
C12	C16	1.506224
C13	H35	1.088852
C13	H33	1.093755
C13	H34	1.092780
C14	H36	1.089718
C14	H38	1.093308
C14	H37	1.092845
C15	H40	1.089465
C15	C18	1.509813
C15	H39	1.093053
C16	C17	1.342130
C16	C19	1.481942
C17	C18	1.465031
C17	C20	1.496260
C19	H41	1.091655
C19	H43	1.092281
C19	H42	1.088123
C20	C21	1.500629
C20	H44	1.091186
C20	H45	1.093627
C21	H46	1.086114
C21	C22	1.327360
C22	H48	1.084098
C22	H47	1.082476

Solvation input


CPCM Dielectric	-0.03771538Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41303361	Eh
Nuclear Repulsion	1869.48068142	Eh
Electronic Energy	-2834.89371503	Eh
One Electron Energy	-5024.69393659	Eh
Two Electron Energy	2189.80022156	Eh
Potential Energy	-1926.41592067	Eh
Kinetic Energy	961.00288706	Eh
Virial Ratio	2.00458911
Dispersion correction	-0.025968891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.10263	-11.99542	2.10721
y	-14.41127	12.24888	-2.16239
z	-5.37950	4.57863	-0.80086
μ [Debye]			7.93987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41303361	Eh
Final Single Point Energy	-965.4390025
CPCM Dielectric	-0.03771538	Eh
Nuclear Repulsion	1869.48068142	Eh
Dispersion correction	-0.025968891	Eh

Report data

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