Bioresmethrin_CONF11_water

Title:	Bioresmethrin_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454660
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF11_water
O	-1.710301	2.093331	1.101133
O	-1.923903	1.829432	-1.108176
O	2.125062	2.864804	-0.998223
C	-3.574780	-0.715377	-0.435382
C	-2.142745	-1.131559	-0.465589
C	-2.558464	0.061093	0.381870
C	-4.205792	-0.131862	-1.675486
C	-4.543876	-1.533854	0.384036
C	-1.687398	-2.399556	0.160359
C	-2.053732	1.394882	0.014213
C	-0.725184	-2.548427	1.075017
C	-0.380507	-3.902854	1.615373
C	0.080391	-1.421525	1.643508
C	-0.967789	3.308894	0.909480
C	0.383033	3.004035	0.368763
C	1.332109	2.082726	0.915524
C	0.920247	3.443107	-0.791764
C	2.363083	2.023520	0.040716
C	3.565794	1.151159	-0.028015
C	3.208603	-0.291523	-0.314875
C	2.221265	-0.617722	-1.244042
C	3.859385	-1.323203	0.353888
C	1.891845	-1.941659	-1.493674
C	3.534342	-2.651080	0.103097
C	2.547937	-2.965279	-0.820612
H	-1.620206	-0.858554	-1.381022
H	-2.597485	-0.117942	1.450132
H	-3.486871	0.319814	-2.353264
H	-4.714769	-0.925376	-2.225376
H	-4.954429	0.620560	-1.421937
H	-4.911431	-2.384348	-0.193508
H	-4.094554	-1.922089	1.298089
H	-5.408259	-0.931355	0.669141
H	-2.196454	-3.293777	-0.191526
H	0.664754	-4.149946	1.411110
H	-1.003965	-4.688758	1.189800
H	-0.496707	-3.929981	2.701901
H	-0.060503	-0.482632	1.115905
H	1.145043	-1.664444	1.614626
H	-0.168814	-1.259278	2.695553
H	-0.914104	3.748643	1.904333
H	-1.508218	4.002976	0.263826
H	1.240852	1.513665	1.827904
H	0.574474	4.136356	-1.542456
H	4.113679	1.205473	0.914310
H	4.245041	1.526868	-0.797757
H	1.694161	0.165702	-1.775677
H	4.622622	-1.087070	1.086054
H	1.116374	-2.173968	-2.212365
H	4.048807	-3.439496	0.637381
H	2.287699	-3.998189	-1.012012

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	1.437236
O1	C10	1.336851
O2	C10	1.210556
O3	C17	1.352272
O3	C18	1.357869
C4	C7	1.508815
C4	C6	1.517796
C4	C8	1.510132
C4	C5	1.491591
C5	H26	1.088851
C5	C9	1.485587
C5	C6	1.520996
C6	H27	1.083863
C6	C10	1.472725
C7	H28	1.086389
C7	H30	1.091276
C7	H29	1.091376
C8	H33	1.091535
C8	H31	1.091785
C8	H32	1.090004
C9	H34	1.087471
C9	C11	1.335896
C11	C12	1.498419
C11	C13	1.497345
C12	H37	1.093061
C12	H36	1.089705
C12	H35	1.093320
C13	H40	1.093264
C13	H38	1.086157
C13	H39	1.092395
C14	H42	1.091184
C14	H41	1.089033
C14	C15	1.486618
C15	C16	1.431259
C15	C17	1.352112
C16	C18	1.353404
C16	H43	1.079164
C17	H44	1.078745
C18	C19	1.487364
C19	H45	1.091377
C19	H46	1.093177
C19	C20	1.513673
C20	C22	1.391088
C20	C21	1.394487
C21	C23	1.386955
C21	H47	1.083618
C22	H48	1.083677
C22	C24	1.389894
C23	H49	1.082515
C23	C25	1.389700
C24	C25	1.387427
C24	H50	1.082466
C25	H51	1.082248

Solvation input


CPCM Dielectric	-0.02873409Eh
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	-1079.73625113	Eh
Nuclear Repulsion	2263.96646540	Eh
Electronic Energy	-3343.70271654	Eh
One Electron Energy	-5967.61016314	Eh
Two Electron Energy	2623.90744660	Eh
Potential Energy	-2154.59963749	Eh
Kinetic Energy	1074.86338635	Eh
Virial Ratio	2.00453347
Dispersion correction	-0.030376698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.65588	11.86695	0.21107
y	-18.94388	18.35537	-0.58852
z	5.45198	-4.13874	1.31324
μ [Debye]			3.69698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73625113	Eh
Final Single Point Energy	-1079.76662783
CPCM Dielectric	-0.02873409	Eh
Nuclear Repulsion	2263.9664654	Eh
Dispersion correction	-0.030376698	Eh

Report data

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