Phenothrin_RS_CONF98_water

Title:	Phenothrin_RS_CONF98_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462473
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RS_CONF98_water
O	-1.384158	0.618277	1.960707
O	-2.602951	1.476126	0.298632
O	2.938110	0.422210	-0.954975
C	-4.168240	-1.190035	0.264870
C	-2.911624	-1.496949	-0.474681
C	-2.847571	-0.830466	0.911649
C	-4.874456	-2.359115	0.913413
C	-5.134840	-0.138730	-0.223321
C	-2.488573	-0.772740	-1.696230
C	-2.310577	0.533664	0.998897
C	-1.254240	-0.826369	-2.204956
C	-0.893184	-0.106607	-3.467091
C	-0.140361	-1.604959	-1.572753
C	-0.670181	1.852965	2.078301
C	0.245638	2.093692	0.910594
C	1.170132	1.117846	0.547625
C	0.180306	3.283909	0.198333
C	2.027861	1.347890	-0.519074
C	1.038976	3.499121	-0.871046
C	1.964876	2.536404	-1.237076
C	3.452889	-0.503212	-0.078144
C	3.431487	-1.835598	-0.459886
C	4.034594	-0.115463	1.122489
C	3.999992	-2.791178	0.372121
C	4.589466	-1.081570	1.948587
C	4.574630	-2.420449	1.579301
H	-2.593204	-2.534506	-0.430760
H	-2.527247	-1.482770	1.715355
H	-4.172284	-3.109422	1.278892
H	-5.539533	-2.846734	0.198146
H	-5.480478	-2.028573	1.758986
H	-5.666540	0.308897	0.617919
H	-5.881283	-0.609992	-0.865674
H	-4.679165	0.665953	-0.791986
H	-3.237221	-0.187284	-2.220175
H	-0.485957	-0.795918	-4.211490
H	-0.113243	0.636065	-3.276654
H	-1.747129	0.405062	-3.910227
H	-0.030781	-2.583647	-2.047318
H	-0.283439	-1.771619	-0.506230
H	0.810381	-1.091804	-1.709331
H	-0.097178	1.746506	2.998954
H	-1.359864	2.688392	2.211304
H	1.215018	0.186194	1.098797
H	-0.543599	4.039585	0.475499
H	0.985660	4.424416	-1.429203
H	2.636039	2.701677	-2.070184
H	2.979518	-2.123178	-1.400581
H	4.059585	0.927438	1.411985
H	3.985614	-3.830768	0.073238
H	5.042660	-0.781350	2.884130
H	5.011979	-3.168141	2.227046

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	1.431100
O1	C10	1.338092
O2	C10	1.209995
O3	C18	1.369469
O3	C21	1.374859
C4	C6	1.513862
C4	C7	1.511984
C4	C5	1.490039
C4	C8	1.509267
C5	C9	1.481767
C5	H27	1.086207
C5	C6	1.539550
C6	H28	1.083536
C6	C10	1.468613
C7	H30	1.091653
C7	H31	1.091565
C7	H29	1.090679
C8	H33	1.091734
C8	H34	1.085603
C8	H32	1.091219
C9	C11	1.336135
C9	H35	1.085242
C11	C13	1.498869
C11	C12	1.497132
C12	H38	1.089677
C12	H36	1.093212
C12	H37	1.093680
C13	H41	1.088987
C13	H39	1.093183
C13	H40	1.088907
C14	H43	1.091463
C14	C15	1.503401
C14	H42	1.089618
C15	C16	1.392376
C15	C17	1.388597
C16	H44	1.083412
C16	C18	1.387972
C17	C19	1.388237
C17	H45	1.082546
C18	C20	1.389985
C19	C20	1.384952
C19	H46	1.081921
C20	H47	1.082517
C21	C22	1.386159
C21	C23	1.389334
C22	C24	1.388728
C22	H48	1.082537
C23	C25	1.386969
C23	H49	1.082624
C24	C26	1.387419
C24	H50	1.081797
C25	H51	1.082016
C25	C26	1.388953
C26	H52	1.081615

Solvation input


CPCM Dielectric	-0.03212339Eh
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	-1117.85265376	Eh
Nuclear Repulsion	2351.88766287	Eh
Electronic Energy	-3469.74031663	Eh
One Electron Energy	-6194.23878142	Eh
Two Electron Energy	2724.49846479	Eh
Potential Energy	-2230.66655960	Eh
Kinetic Energy	1112.81390584	Eh
Virial Ratio	2.00452793
Dispersion correction	-0.028770236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.74383	17.18846	0.44463
y	-10.12205	9.11903	-1.00302
z	-5.77097	6.74588	0.97491
μ [Debye]			3.73064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85265376	Eh
Final Single Point Energy	-1117.881424
CPCM Dielectric	-0.03212339	Eh
Nuclear Repulsion	2351.88766287	Eh
Dispersion correction	-0.028770236	Eh

Report data

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