Phenothrin_RS_CONF38_water

Title:	Phenothrin_RS_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416748
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_CONF38_water
O	-2.325302	1.767321	-1.447569
O	-2.277954	-0.459560	-1.653514
O	2.465556	-0.771409	-0.394107
C	-4.853212	-0.460791	0.109002
C	-3.711889	-0.419865	1.063647
C	-3.777391	0.585309	-0.099024
C	-6.171989	0.097609	0.591644
C	-5.028173	-1.617685	-0.843042
C	-2.680942	-1.483316	1.129843
C	-2.743477	0.532899	-1.141048
C	-1.448636	-1.300262	1.612110
C	-0.468626	-2.427986	1.707437
C	-0.965926	0.036601	2.097270
C	-1.137877	1.904225	-2.243267
C	0.072901	1.772489	-1.364190
C	0.782483	0.579840	-1.305492
C	0.457840	2.840862	-0.557704
C	1.860644	0.455636	-0.438902
C	1.539038	2.707341	0.298584
C	2.246977	1.515132	0.370756
C	3.796247	-0.856674	-0.058024
C	4.762716	-0.192449	-0.802108
C	4.148834	-1.672277	1.005413
C	6.099991	-0.358747	-0.473576
C	5.491914	-1.835996	1.319011
C	6.469709	-1.180333	0.584331
H	-3.916384	0.066857	2.013958
H	-4.053467	1.592915	0.187832
H	-6.033010	0.930590	1.281692
H	-6.745247	-0.672433	1.111125
H	-6.775800	0.453929	-0.244970
H	-5.545039	-1.292731	-1.747386
H	-5.647638	-2.382523	-0.371086
H	-4.099567	-2.093028	-1.144469
H	-2.965739	-2.476141	0.795056
H	0.413559	-2.229591	1.092954
H	-0.899029	-3.376415	1.387074
H	-0.107046	-2.548022	2.731954
H	-1.313887	0.234121	3.114968
H	-1.319208	0.861011	1.475696
H	0.123335	0.079976	2.123200
H	-1.200679	2.904021	-2.669355
H	-1.125697	1.186931	-3.063944
H	0.502034	-0.258217	-1.931276
H	-0.084584	3.776967	-0.604340
H	1.838194	3.537688	0.924495
H	3.080735	1.422659	1.054738
H	4.477080	0.439686	-1.633765
H	3.380832	-2.178251	1.576955
H	6.856978	0.151880	-1.054151
H	5.770740	-2.474896	2.146528
H	7.514811	-1.310145	0.831653

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	1.338889
O1	C14	1.435916
O2	C10	1.210086
O3	C21	1.375122
O3	C18	1.368782
C4	C8	1.508444
C4	C5	1.488503
C4	C6	1.514923
C4	C7	1.511267
C5	H27	1.087110
C5	C9	1.482620
C5	C6	1.538333
C6	H28	1.083409
C6	C10	1.468856
C7	H29	1.090568
C7	H31	1.091547
C7	H30	1.091536
C8	H32	1.091139
C8	H33	1.091539
C8	H34	1.085872
C9	H35	1.085768
C9	C11	1.335915
C11	C12	1.497087
C11	C13	1.501863
C12	H36	1.093252
C12	H38	1.093062
C12	H37	1.089677
C13	H40	1.091244
C13	H39	1.093527
C13	H41	1.090433
C14	H42	1.088617
C14	H43	1.090032
C14	C15	1.502037
C15	C16	1.389015
C15	C17	1.392845
C16	C18	1.388825
C16	H44	1.082865
C17	H45	1.082909
C17	C19	1.385657
C18	C20	1.388283
C19	H46	1.082005
C19	C20	1.388434
C20	H47	1.082375
C21	C22	1.388855
C21	C23	1.385794
C22	H48	1.082976
C22	C24	1.387045
C23	H49	1.082819
C23	C25	1.388889
C24	C26	1.389555
C24	H50	1.082052
C25	H51	1.081999
C25	C26	1.387707
C26	H52	1.081784

Solvation input


CPCM Dielectric	-0.03053429Eh
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	-1117.85182606	Eh
Nuclear Repulsion	2309.24402181	Eh
Electronic Energy	-3427.09584787	Eh
One Electron Energy	-6109.11357635	Eh
Two Electron Energy	2682.01772848	Eh
Potential Energy	-2230.65504322	Eh
Kinetic Energy	1112.80321716	Eh
Virial Ratio	2.00453684
Dispersion correction	-0.028470241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.13001	17.52734	0.39732
y	-4.84479	6.11282	1.26803
z	9.84650	-8.92576	0.92074
μ [Debye]			4.10918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85182606	Eh
Final Single Point Energy	-1117.8802963
CPCM Dielectric	-0.03053429	Eh
Nuclear Repulsion	2309.24402181	Eh
Dispersion correction	-0.028470241	Eh

Report data

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