Phenothrin_RS_CONF141_water

Title:	Phenothrin_RS_CONF141_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410012
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_CONF141_water
O	-1.930106	1.416378	-1.819447
O	-0.961053	-0.545015	-1.359303
O	3.467322	1.119268	-0.101571
C	-3.728232	-1.367459	-0.189631
C	-3.038761	-0.677056	0.943792
C	-3.111513	-0.006746	-0.438629
C	-5.239206	-1.371652	-0.158475
C	-3.162329	-2.623508	-0.804763
C	-1.784471	-1.165840	1.546241
C	-1.894586	0.215302	-1.232203
C	-1.398519	-0.921479	2.804450
C	-0.160708	-1.551710	3.365391
C	-2.158495	-0.057191	3.769729
C	-0.752857	1.864507	-2.510161
C	0.294537	2.289241	-1.521689
C	1.426893	1.512565	-1.321166
C	0.100696	3.437054	-0.757132
C	2.337862	1.862817	-0.333745
C	1.032354	3.793702	0.204332
C	2.150032	3.002102	0.432718
C	3.388800	-0.251834	-0.116443
C	2.290402	-0.943029	0.383453
C	4.489435	-0.935262	-0.613625
C	2.301958	-2.330604	0.365907
C	4.492191	-2.322930	-0.608345
C	3.397744	-3.026975	-0.126059
H	-3.711434	-0.196492	1.645402
H	-3.819092	0.811825	-0.494923
H	-5.605809	-2.223058	0.418126
H	-5.650675	-1.451294	-1.166660
H	-5.640202	-0.464916	0.296132
H	-3.496828	-2.721809	-1.838839
H	-3.535822	-3.491343	-0.258146
H	-2.078481	-2.680725	-0.804484
H	-1.156600	-1.819628	0.952520
H	0.572699	-0.793792	3.651645
H	0.313384	-2.234841	2.661568
H	-0.390932	-2.113882	4.274745
H	-1.480890	0.405784	4.487743
H	-2.867814	-0.652325	4.350437
H	-2.719651	0.741371	3.287086
H	-1.092396	2.708658	-3.108360
H	-0.381635	1.095753	-3.189335
H	1.585332	0.629183	-1.926977
H	-0.776698	4.051884	-0.915007
H	0.884664	4.687353	0.795972
H	2.868298	3.267211	1.197887
H	1.431944	-0.417122	0.783058
H	5.338095	-0.384304	-0.998595
H	1.444622	-2.869498	0.748174
H	5.353182	-2.852834	-0.994038
H	3.398239	-4.108584	-0.132493

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	1.337423
O1	C14	1.436600
O2	C10	1.210669
O3	C21	1.373429
O3	C18	1.372024
C4	C7	1.511301
C4	C8	1.508739
C4	C5	1.495551
C4	C6	1.514557
C5	C9	1.474821
C5	C6	1.538082
C5	H27	1.084291
C6	H28	1.083465
C6	C10	1.469686
C7	H29	1.091677
C7	H30	1.091827
C7	H31	1.090704
C8	H32	1.091268
C8	H34	1.085357
C8	H33	1.091524
C9	C11	1.338567
C9	H35	1.083589
C11	C13	1.502105
C11	C12	1.498006
C12	H38	1.093602
C12	H36	1.092825
C12	H37	1.089403
C13	H41	1.088826
C13	H39	1.090430
C13	H40	1.092950
C14	H42	1.088908
C14	C15	1.501503
C14	H43	1.090901
C15	C16	1.387683
C15	C17	1.392694
C16	C18	1.388359
C16	H44	1.082808
C17	C19	1.385495
C17	H45	1.082941
C18	C20	1.385899
C19	C20	1.388523
C19	H46	1.081879
C20	H47	1.082438
C21	C22	1.390728
C21	C23	1.387682
C22	H48	1.083149
C22	C24	1.387734
C23	H49	1.082580
C23	C25	1.387681
C24	C26	1.388420
C24	H50	1.082386
C25	H51	1.082064
C25	C26	1.387838
C26	H52	1.081628

Solvation input


CPCM Dielectric	-0.03017444Eh
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	-1117.85264719	Eh
Nuclear Repulsion	2338.83367581	Eh
Electronic Energy	-3456.68632300	Eh
One Electron Energy	-6168.30128773	Eh
Two Electron Energy	2711.61496473	Eh
Potential Energy	-2230.65592107	Eh
Kinetic Energy	1112.80327388	Eh
Virial Ratio	2.00453753
Dispersion correction	-0.027150334	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.11243	18.76659	-1.34584
y	-12.22115	12.57515	0.35401
z	12.93788	-12.54213	0.39575
μ [Debye]			3.67746

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85264719	Eh
Final Single Point Energy	-1117.87979752
CPCM Dielectric	-0.03017444	Eh
Nuclear Repulsion	2338.83367581	Eh
Dispersion correction	-0.027150334	Eh

Report data

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