Phenothrin_RS_CONF119_water

Title:	Phenothrin_RS_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405878
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_CONF119_water
O	-1.576690	1.574134	1.287222
O	-2.463076	1.401717	-0.752869
O	2.800393	-0.015144	-1.015020
C	-4.273092	-0.842637	0.357867
C	-2.948988	-1.522670	0.297741
C	-3.080698	-0.148679	0.978399
C	-5.262376	-1.384034	1.365045
C	-4.950507	-0.329034	-0.889123
C	-2.159155	-1.685894	-0.943239
C	-2.379939	0.998831	0.384148
C	-0.894081	-2.116949	-0.941117
C	-0.130538	-2.333002	-2.209429
C	-0.163399	-2.427150	0.334628
C	-0.846443	2.728440	0.876053
C	0.217566	2.447679	-0.149518
C	1.002828	1.301229	-0.076880
C	0.449966	3.380445	-1.154461
C	2.025466	1.115559	-0.998129
C	1.470632	3.178301	-2.071557
C	2.268785	2.048049	-1.996539
C	3.301961	-0.556258	0.137526
C	3.596241	0.196201	1.267799
C	3.566386	-1.920055	0.108604
C	4.135150	-0.437210	2.379701
C	4.113203	-2.535877	1.223603
C	4.392046	-1.800929	2.368280
H	-2.804191	-2.314452	1.027649
H	-3.033050	-0.176437	2.060428
H	-5.983458	-0.617303	1.653661
H	-4.769594	-1.736987	2.271847
H	-5.818413	-2.221897	0.940819
H	-5.590812	-1.113901	-1.294742
H	-4.272283	-0.023937	-1.678659
H	-5.589680	0.522800	-0.653393
H	-2.641037	-1.477317	-1.892389
H	0.204806	-3.370624	-2.292755
H	0.772591	-1.717116	-2.229115
H	-0.722146	-2.096852	-3.093728
H	-0.343646	-1.678669	1.107845
H	0.912481	-2.482920	0.173909
H	-0.473240	-3.391796	0.745718
H	-0.388877	3.099246	1.793730
H	-1.528382	3.501491	0.515370
H	0.820420	0.559612	0.691955
H	-0.170518	4.265290	-1.222035
H	1.647961	3.905402	-2.852760
H	3.067908	1.884133	-2.707904
H	3.414437	1.262462	1.294550
H	3.342545	-2.492641	-0.782673
H	4.358786	0.149507	3.260962
H	4.314075	-3.598655	1.196060
H	4.810243	-2.285075	3.240295

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	1.426444
O1	C10	1.338553
O2	C10	1.209147
O3	C18	1.370871
O3	C21	1.368480
C4	C7	1.512019
C4	C5	1.489735
C4	C8	1.509193
C4	C6	1.512759
C5	C9	1.480037
C5	H27	1.086577
C5	C6	1.538991
C6	H28	1.083433
C6	C10	1.470026
C7	H29	1.091391
C7	H30	1.090734
C7	H31	1.091402
C8	H33	1.084638
C8	H34	1.090748
C8	H32	1.091116
C9	C11	1.336497
C9	H35	1.084712
C11	C13	1.502547
C11	C12	1.496092
C12	H37	1.093318
C12	H36	1.093644
C12	H38	1.089840
C13	H40	1.089247
C13	H39	1.091136
C13	H41	1.093407
C14	H43	1.092127
C14	H42	1.090410
C14	C15	1.504240
C15	C16	1.391496
C15	C17	1.390673
C16	H44	1.083686
C16	C18	1.388871
C17	C19	1.386970
C17	H45	1.082828
C18	C20	1.387647
C19	H46	1.081850
C19	C20	1.385693
C20	H47	1.082361
C21	C23	1.389496
C21	C22	1.389357
C22	H48	1.081980
C22	C24	1.388509
C23	H49	1.082744
C23	C25	1.386170
C24	C26	1.387752
C24	H50	1.082068
C25	H51	1.081945
C25	C26	1.388592
C26	H52	1.081525

Solvation input


CPCM Dielectric	-0.03240558Eh
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	-1117.85141671	Eh
Nuclear Repulsion	2352.16252393	Eh
Electronic Energy	-3470.01394065	Eh
One Electron Energy	-6194.68028532	Eh
Two Electron Energy	2724.66634467	Eh
Potential Energy	-2230.66429634	Eh
Kinetic Energy	1112.81287963	Eh
Virial Ratio	2.00452775
Dispersion correction	-0.028821424	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.81409	15.93290	0.11881
y	-12.88716	12.66762	-0.21954
z	1.09149	0.39825	1.48973
μ [Debye]			3.83939

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.85141671	Eh
Final Single Point Energy	-1117.88023814
CPCM Dielectric	-0.03240558	Eh
Nuclear Repulsion	2352.16252393	Eh
Dispersion correction	-0.028821424	Eh

Report data

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