Phenothrin_RS_CONF44_water

Title:	Phenothrin_RS_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405783
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_CONF44_water
O	-1.757652	1.786237	-1.097662
O	-1.478847	-0.339796	-1.743871
O	3.505632	1.300434	-0.469622
C	-3.715209	-0.922326	0.359157
C	-2.438521	-1.061112	1.125344
C	-2.674234	0.180349	0.276227
C	-4.958074	-0.567159	1.137958
C	-3.989975	-1.829822	-0.812691
C	-1.412009	-2.086280	0.809443
C	-1.913724	0.466496	-0.952389
C	-1.302441	-3.249907	1.457139
C	-0.226770	-4.232736	1.111190
C	-2.216348	-3.678482	2.563407
C	-0.990047	2.297588	-2.197250
C	0.361901	2.733054	-1.711020
C	1.301465	1.782178	-1.322163
C	0.673674	4.084772	-1.624624
C	2.531128	2.193943	-0.830667
C	1.917173	4.483709	-1.154119
C	2.848045	3.543275	-0.743676
C	3.177691	0.159550	0.219522
C	3.918155	-0.978882	-0.067358
C	2.200837	0.140112	1.208468
C	3.681868	-2.144379	0.647285
C	1.967751	-1.036418	1.906395
C	2.705114	-2.181031	1.633067
H	-2.529876	-0.838192	2.184341
H	-2.913103	1.072198	0.842874
H	-5.435733	-1.469451	1.525070
H	-5.684411	-0.053930	0.504838
H	-4.736330	0.081762	1.985688
H	-4.617546	-1.331099	-1.553295
H	-4.534044	-2.709305	-0.463143
H	-3.094068	-2.184659	-1.313969
H	-0.700399	-1.876813	0.019762
H	0.408124	-4.440364	1.976200
H	0.411819	-3.879649	0.301938
H	-0.658094	-5.190592	0.809588
H	-3.034459	-2.983696	2.744539
H	-1.661823	-3.796941	3.498149
H	-2.652985	-4.655197	2.341483
H	-1.549950	3.148464	-2.582730
H	-0.908776	1.558745	-2.993567
H	1.076209	0.726112	-1.410626
H	-0.055480	4.826007	-1.926491
H	2.158917	5.536330	-1.091090
H	3.814309	3.848204	-0.362685
H	4.677888	-0.947757	-0.838312
H	1.627776	1.028342	1.442182
H	4.263003	-3.029588	0.424370
H	1.207275	-1.051408	2.676190
H	2.520556	-3.092618	2.185048

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	1.336854
O1	C14	1.435197
O2	C10	1.210648
O3	C21	1.372618
O3	C18	1.370536
C4	C6	1.518683
C4	C7	1.509102
C4	C5	1.495405
C4	C8	1.507406
C5	C9	1.484752
C5	C6	1.522428
C5	H27	1.086054
C6	H28	1.083301
C6	C10	1.473008
C7	H31	1.090374
C7	H30	1.091701
C7	H29	1.091854
C8	H34	1.086204
C8	H32	1.091359
C8	H33	1.091643
C9	H35	1.083449
C9	C11	1.336242
C11	C13	1.497575
C11	C12	1.497565
C12	H38	1.092928
C12	H37	1.089658
C12	H36	1.092905
C13	H40	1.093285
C13	H39	1.088504
C13	H41	1.092646
C14	H43	1.089318
C14	H42	1.089071
C14	C15	1.501271
C15	C17	1.389895
C15	C16	1.392177
C16	H44	1.083440
C16	C18	1.386791
C17	H45	1.082690
C17	C19	1.388098
C18	C20	1.388777
C19	H46	1.081861
C19	C20	1.385425
C20	H47	1.082498
C21	C23	1.390193
C21	C22	1.388025
C22	H48	1.082836
C22	C24	1.387418
C23	C25	1.387679
C23	H49	1.082577
C24	H50	1.082129
C24	C26	1.388221
C25	C26	1.388723
C25	H51	1.082189
C26	H52	1.081543

Solvation input


CPCM Dielectric	-0.02882467Eh
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	-1117.85185706	Eh
Nuclear Repulsion	2320.25298473	Eh
Electronic Energy	-3438.10484179	Eh
One Electron Energy	-6130.62362341	Eh
Two Electron Energy	2692.51878162	Eh
Potential Energy	-2230.65701711	Eh
Kinetic Energy	1112.80516004	Eh
Virial Ratio	2.00453511
Dispersion correction	-0.027607815	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.12388	20.12879	-0.99509
y	-20.26718	20.61123	0.34405
z	10.58289	-9.58465	0.99824
μ [Debye]			3.68785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85185706	Eh
Final Single Point Energy	-1117.87946488
CPCM Dielectric	-0.02882467	Eh
Nuclear Repulsion	2320.25298473	Eh
Dispersion correction	-0.027607815	Eh

Report data

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