Phenothrin_RS_CONF35_water

Title:	Phenothrin_RS_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409941
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_CONF35_water
O	-2.362686	1.932276	-0.766704
O	-2.250263	-0.125716	-1.636123
O	2.758676	-0.001233	-1.174692
C	-4.552495	-0.882243	0.276074
C	-3.324377	-0.989589	1.107596
C	-3.590919	0.292020	0.305235
C	-5.851619	-0.633083	1.007267
C	-4.739676	-1.730622	-0.957749
C	-2.191078	-1.882412	0.761986
C	-2.685995	0.634912	-0.801303
C	-0.919056	-1.635959	1.085369
C	0.185188	-2.558642	0.671740
C	-0.491827	-0.405677	1.825516
C	-1.423582	2.435703	-1.731771
C	-0.016038	2.346949	-1.212444
C	0.750769	1.200811	-1.406928
C	0.524654	3.414119	-0.502606
C	2.041039	1.135924	-0.902638
C	1.821012	3.343230	-0.012991
C	2.591736	2.209132	-0.213860
C	3.530547	-0.593284	-0.208816
C	3.247363	-0.511553	1.149592
C	4.602510	-1.352546	-0.660367
C	4.056628	-1.186922	2.052436
C	5.395114	-2.030348	0.253770
C	5.132183	-1.946858	1.614538
H	-3.472587	-0.832164	2.172833
H	-3.913040	1.143550	0.892802
H	-5.708170	-0.012486	1.892350
H	-6.294404	-1.576909	1.330586
H	-6.574274	-0.131544	0.360870
H	-5.367036	-1.213626	-1.685815
H	-5.254677	-2.652948	-0.683106
H	-3.816021	-2.009937	-1.454850
H	-2.420380	-2.786786	0.206292
H	-0.190428	-3.438328	0.149165
H	0.769802	-2.895074	1.531432
H	0.882677	-2.045685	0.004021
H	0.059665	0.268493	1.163880
H	0.187121	-0.659996	2.642406
H	-1.325251	0.154866	2.244906
H	-1.704714	3.477276	-1.878126
H	-1.533515	1.920487	-2.685463
H	0.354473	0.357603	-1.958214
H	-0.063745	4.309521	-0.345333
H	2.242862	4.183172	0.522743
H	3.606925	2.168930	0.159677
H	2.405457	0.062294	1.512699
H	4.809202	-1.415472	-1.721164
H	3.834265	-1.118055	3.109144
H	6.227666	-2.621882	-0.103727
H	5.756345	-2.470833	2.325671

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	1.337490
O1	C14	1.437605
O2	C10	1.210513
O3	C21	1.370849
O3	C18	1.371912
C4	C5	1.487019
C4	C7	1.511439
C4	C8	1.509007
C4	C6	1.518016
C5	C9	1.483558
C5	H27	1.086958
C5	C6	1.535366
C6	H28	1.083559
C6	C10	1.469996
C7	H30	1.091513
C7	H29	1.090454
C7	H31	1.091605
C8	H34	1.085479
C8	H32	1.091305
C8	H33	1.091485
C9	C11	1.335423
C9	H35	1.085941
C11	C13	1.497977
C11	C12	1.497260
C12	H37	1.092717
C12	H38	1.093373
C12	H36	1.089963
C13	H41	1.088436
C13	H39	1.093806
C13	H40	1.092226
C14	C15	1.502916
C14	H42	1.088728
C14	H43	1.089523
C15	C16	1.392641
C15	C17	1.391068
C16	C18	1.386836
C16	H44	1.082574
C17	C19	1.387549
C17	H45	1.082909
C18	C20	1.389049
C19	H46	1.081883
C19	C20	1.385836
C20	H47	1.082476
C21	C22	1.390016
C21	C23	1.389058
C22	H48	1.081644
C22	C24	1.387862
C23	H49	1.082576
C23	C25	1.386825
C24	C26	1.387831
C24	H50	1.082044
C25	H51	1.082063
C25	C26	1.388450
C26	H52	1.081591

Solvation input


CPCM Dielectric	-0.02945357Eh
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	-1117.85205532	Eh
Nuclear Repulsion	2338.65616425	Eh
Electronic Energy	-3456.50821957	Eh
One Electron Energy	-6167.47956543	Eh
Two Electron Energy	2710.97134586	Eh
Potential Energy	-2230.65909199	Eh
Kinetic Energy	1112.80703667	Eh
Virial Ratio	2.00453360
Dispersion correction	-0.029654958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.70771	15.65982	-0.04789
y	-9.41214	10.36938	0.95725
z	9.43060	-8.10198	1.32862
μ [Debye]			4.16409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85205532	Eh
Final Single Point Energy	-1117.88171028
CPCM Dielectric	-0.02945357	Eh
Nuclear Repulsion	2338.65616425	Eh
Dispersion correction	-0.029654958	Eh

Report data

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