Phenothrin_RS_CONF138_water

Title:	Phenothrin_RS_CONF138_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410015
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF138_water
O	-1.935520	1.398070	-1.813745
O	-0.961753	-0.551732	-1.316102
O	3.427765	1.100074	0.011052
C	-3.754435	-1.387086	-0.214742
C	-3.074697	-0.710164	0.930771
C	-3.133840	-0.024515	-0.445429
C	-5.265358	-1.389529	-0.198428
C	-3.184789	-2.634870	-0.842674
C	-1.824562	-1.208954	1.536796
C	-1.904712	0.201206	-1.217908
C	-1.364795	-0.884410	2.751746
C	-0.121733	-1.523115	3.294293
C	-2.005100	0.098846	3.683976
C	-0.744929	1.850145	-2.478665
C	0.283026	2.274301	-1.469664
C	1.413402	1.499031	-1.252222
C	0.072512	3.418111	-0.703745
C	2.303215	1.843297	-0.243576
C	0.985174	3.770867	0.277435
C	2.098000	2.978509	0.525088
C	3.361874	-0.270636	-0.052222
C	2.261721	-0.986160	0.408021
C	4.475152	-0.928881	-0.554971
C	2.284037	-2.372075	0.344887
C	4.488372	-2.316025	-0.595993
C	3.392194	-3.043645	-0.154188
H	-3.751238	-0.231352	1.629572
H	-3.839176	0.795948	-0.503085
H	-5.638908	-2.247699	0.363518
H	-5.666332	-1.455620	-1.211588
H	-5.669584	-0.488249	0.263573
H	-2.100496	-2.685600	-0.849041
H	-3.523349	-2.724430	-1.876345
H	-3.551171	-3.510082	-0.303003
H	-1.252262	-1.937998	0.974320
H	0.650376	-0.775456	3.493472
H	0.294292	-2.266750	2.615479
H	-0.324350	-2.016737	4.248629
H	-2.852998	0.629705	3.255804
H	-1.274994	0.846438	4.004804
H	-2.347577	-0.403373	4.593143
H	-1.074224	2.694667	-3.081683
H	-0.358992	1.083344	-3.151520
H	1.584509	0.619575	-1.860262
H	-0.802947	4.032149	-0.875238
H	0.825122	4.661594	0.870363
H	2.800497	3.240055	1.306031
H	1.393268	-0.479455	0.810973
H	5.324983	-0.358986	-0.908824
H	1.425672	-2.929193	0.697805
H	5.358951	-2.826554	-0.986337
H	3.401298	-4.124451	-0.195877

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	C10	1.337331
O1	C14	1.436662
O2	C10	1.210673
O3	C21	1.373751
O3	C18	1.371798
C4	C7	1.511013
C4	C5	1.494144
C4	C8	1.508562
C4	C6	1.514911
C5	C9	1.476108
C5	C6	1.538681
C5	H27	1.084109
C6	H28	1.083505
C6	C10	1.469159
C7	H31	1.090481
C7	H29	1.091686
C7	H30	1.091623
C8	H32	1.085498
C8	H33	1.091384
C8	H34	1.091548
C9	C11	1.338962
C9	H35	1.084164
C11	C13	1.498611
C11	C12	1.499168
C12	H37	1.089430
C12	H38	1.093377
C12	H36	1.093078
C13	H41	1.093663
C13	H40	1.093105
C13	H39	1.088151
C14	H43	1.090718
C14	H42	1.088707
C14	C15	1.501560
C15	C17	1.392569
C15	C16	1.387831
C16	H44	1.082790
C16	C18	1.388399
C17	C19	1.385678
C17	H45	1.082996
C18	C20	1.386241
C19	C20	1.388361
C19	H46	1.081931
C20	H47	1.082488
C21	C22	1.390732
C21	C23	1.387599
C22	H48	1.083204
C22	C24	1.387532
C23	C25	1.387813
C23	H49	1.082684
C24	C26	1.388558
C24	H50	1.082461
C25	H51	1.082089
C25	C26	1.387886
C26	H52	1.081648

Solvation input


CPCM Dielectric	-0.03032193Eh
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	-1117.85323281	Eh
Nuclear Repulsion	2345.30154611	Eh
Electronic Energy	-3463.15477892	Eh
One Electron Energy	-6181.26037573	Eh
Two Electron Energy	2718.10559680	Eh
Potential Energy	-2230.65265311	Eh
Kinetic Energy	1112.79942030	Eh
Virial Ratio	2.00454153
Dispersion correction	-0.027380392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.65408	18.35406	-1.30002
y	-11.84029	12.20696	0.36667
z	12.20980	-11.87695	0.33285
μ [Debye]			3.53601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85323281	Eh
Final Single Point Energy	-1117.8806132
CPCM Dielectric	-0.03032193	Eh
Nuclear Repulsion	2345.30154611	Eh
Dispersion correction	-0.027380392	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License