Allethrin_RS_CONF154_water

Title:	Allethrin_RS_CONF154_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453795
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_CONF154_water
O	0.321835	0.910814	0.272330
O	0.818541	1.939282	2.194245
O	-3.696813	0.578075	-1.956880
C	3.415568	1.404767	-0.149898
C	3.105935	-0.050699	-0.046282
C	2.565930	0.903837	1.009351
C	2.793109	2.230969	-1.247868
C	4.803448	1.865301	0.222111
C	2.304991	-0.763064	-1.074807
C	1.164043	1.304959	1.219407
C	1.663861	-1.919557	-0.893354
C	-1.050732	1.314674	0.327948
C	1.557122	-2.601980	0.434675
C	0.989211	-2.619300	-2.033201
C	-1.601681	1.437379	-1.085228
C	-1.905781	0.259662	0.986649
C	-2.956432	-0.074604	0.219807
C	-2.877476	0.633341	-1.059843
C	-1.580721	-0.277391	2.329006
C	-4.039837	-1.050663	0.524867
C	-3.677084	-2.478423	0.231656
C	-2.480905	-2.922867	-0.133861
H	3.914031	-0.650775	0.364926
H	3.094106	0.876847	1.955807
H	3.423179	2.193325	-2.138621
H	1.798114	1.903306	-1.541293
H	2.721634	3.276941	-0.944015
H	4.791035	2.894149	0.586718
H	5.242163	1.239584	1.000010
H	5.464276	1.829075	-0.646302
H	2.308679	-0.333596	-2.072634
H	-1.138494	2.257321	0.872727
H	2.033408	-2.045766	1.240965
H	2.007073	-3.597966	0.399614
H	0.506906	-2.750760	0.703448
H	1.401452	-3.621870	-2.174326
H	1.100368	-2.075639	-2.971208
H	-0.078846	-2.750169	-1.842796
H	-0.919638	0.994295	-1.815257
H	-1.785601	2.467022	-1.391675
H	-2.339180	-0.973706	2.681193
H	-0.625471	-0.808250	2.311560
H	-1.485031	0.527120	3.059717
H	-4.937444	-0.793277	-0.044496
H	-4.336624	-0.976744	1.575371
H	-4.490924	-3.186880	0.349740
H	-2.307612	-3.975423	-0.316258
H	-1.633239	-2.261410	-0.265701

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	1.431830
O1	C10	1.327260
O2	C10	1.213279
O3	C18	1.216159
C4	C6	1.522062
C4	C8	1.508871
C4	C7	1.508510
C4	C5	1.491640
C5	H23	1.087291
C5	C9	1.485543
C5	C6	1.522204
C6	H24	1.084194
C6	C10	1.473197
C7	H25	1.091717
C7	H27	1.091555
C7	H26	1.087877
C8	H28	1.091614
C8	H29	1.090468
C8	H30	1.091855
C9	C11	1.334709
C9	H31	1.086331
C11	C13	1.496915
C11	C14	1.498013
C12	H32	1.092277
C12	C16	1.509320
C12	C15	1.521732
C13	H33	1.089186
C13	H34	1.093468
C13	H35	1.094225
C14	H36	1.093163
C14	H37	1.089853
C14	H38	1.092761
C15	H40	1.089909
C15	H39	1.092908
C15	C18	1.508236
C16	C19	1.481895
C16	C17	1.343000
C17	C18	1.464556
C17	C20	1.489805
C19	H43	1.091024
C19	H41	1.088187
C19	H42	1.092986
C20	H45	1.094123
C20	C21	1.502019
C20	H44	1.093673
C21	H46	1.085445
C21	C22	1.327395
C22	H47	1.082208
C22	H48	1.083257

Solvation input


CPCM Dielectric	-0.03733066Eh
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	-965.41176909	Eh
Nuclear Repulsion	1913.74992010	Eh
Electronic Energy	-2879.16168919	Eh
One Electron Energy	-5113.45462039	Eh
Two Electron Energy	2234.29293120	Eh
Potential Energy	-1926.41502835	Eh
Kinetic Energy	961.00325926	Eh
Virial Ratio	2.00458740
Dispersion correction	-0.027895060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.90055	-11.46378	1.43677
y	-9.93914	9.27077	-0.66837
z	-1.34950	2.06965	0.72016
μ [Debye]			4.42423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41176909	Eh
Final Single Point Energy	-965.43966415
CPCM Dielectric	-0.03733066	Eh
Nuclear Repulsion	1913.7499201	Eh
Dispersion correction	-0.027895060	Eh

Report data

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