Phenothrin_RS_CONF257_octanol

Title:	Phenothrin_RS_CONF257_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406030
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_CONF257_octanol
O	-1.488701	2.402931	0.332210
O	-0.490056	0.522242	1.004892
O	3.487464	0.673196	-1.844853
C	-3.053616	-0.722750	-0.351473
C	-3.326518	-0.747867	1.122089
C	-2.835719	0.538645	0.469419
C	-4.243273	-0.681740	-1.279790
C	-1.885298	-1.485227	-0.924628
C	-2.526022	-1.538275	2.078322
C	-1.486860	1.105142	0.648429
C	-3.016971	-2.342385	3.028665
C	-2.092111	-3.093901	3.939813
C	-4.471605	-2.584372	3.296205
C	-0.227302	3.083884	0.283660
C	0.551664	2.668566	-0.931962
C	1.693732	1.891600	-0.799286
C	0.101226	3.022102	-2.201744
C	2.360787	1.443422	-1.932571
C	0.791445	2.593813	-3.324647
C	1.917932	1.792499	-3.198646
C	3.540032	-0.335538	-0.920590
C	2.445172	-1.149055	-0.649696
C	4.754931	-0.550830	-0.285569
C	2.576369	-2.175459	0.274012
C	4.873753	-1.588498	0.628317
C	3.785908	-2.400089	0.918078
H	-4.379340	-0.677027	1.372016
H	-3.600043	1.295639	0.336201
H	-5.078319	-0.127274	-0.849446
H	-4.594788	-1.692113	-1.499931
H	-3.983255	-0.207248	-2.228557
H	-1.046792	-1.593487	-0.241976
H	-1.517219	-1.003475	-1.832947
H	-2.209903	-2.491484	-1.197422
H	-1.448548	-1.468409	2.000035
H	-1.043937	-2.869934	3.741036
H	-2.230821	-4.173941	3.839265
H	-2.293376	-2.854948	4.987880
H	-5.141283	-2.115889	2.577984
H	-4.747171	-2.223786	4.291020
H	-4.686521	-3.656128	3.289874
H	0.340832	2.918779	1.200546
H	-0.490617	4.139934	0.238216
H	2.049961	1.625341	0.188305
H	-0.786588	3.632764	-2.313253
H	0.445028	2.871980	-4.311521
H	2.448327	1.441138	-4.074833
H	1.497995	-0.992048	-1.150664
H	5.599903	0.089467	-0.506477
H	1.722952	-2.806786	0.486178
H	5.822989	-1.754528	1.121348
H	3.879817	-3.202971	1.637360

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	1.335760
O1	C14	1.434288
O2	C10	1.208493
O3	C18	1.367605
O3	C21	1.369149
C4	C8	1.508259
C4	C7	1.509549
C4	C6	1.520678
C4	C5	1.498830
C5	C6	1.523803
C5	H27	1.084397
C5	C9	1.476455
C6	H28	1.083964
C6	C10	1.473901
C7	H31	1.092205
C7	H29	1.090839
C7	H30	1.092190
C8	H33	1.092067
C8	H32	1.086658
C8	H34	1.091942
C9	C11	1.338199
C9	H35	1.082571
C11	C13	1.498698
C11	C12	1.500111
C12	H37	1.093543
C12	H36	1.090111
C12	H38	1.093641
C13	H41	1.093110
C13	H40	1.093442
C13	H39	1.088019
C14	C15	1.502336
C14	H42	1.091199
C14	H43	1.089331
C15	C16	1.387659
C15	C17	1.392921
C16	H44	1.083111
C16	C18	1.389302
C17	H45	1.083308
C17	C19	1.385909
C18	C20	1.385973
C19	C20	1.388147
C19	H46	1.082267
C20	H47	1.082810
C21	C23	1.387653
C21	C22	1.390652
C22	H48	1.082942
C22	C24	1.387067
C23	H49	1.082940
C23	C25	1.387826
C24	H50	1.082547
C24	C26	1.388620
C25	H51	1.082448
C25	C26	1.387821
C26	H52	1.082037

Solvation input


CPCM Dielectric	-0.02449786Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1117.86627757	Eh
Nuclear Repulsion	2294.11759715	Eh
Electronic Energy	-3411.98387472	Eh
One Electron Energy	-6078.42800303	Eh
Two Electron Energy	2666.44412832	Eh
Potential Energy	-2230.67433270	Eh
Kinetic Energy	1112.80805513	Eh
Virial Ratio	2.00454546
Dispersion correction	-0.025785273	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.95722	22.63855	-1.31867
y	-16.76602	16.90792	0.14190
z	10.28785	-10.37122	-0.08337
μ [Debye]			3.37780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86627757	Eh
Final Single Point Energy	-1117.89206284
CPCM Dielectric	-0.02449786	Eh
Nuclear Repulsion	2294.11759715	Eh
Dispersion correction	-0.025785273	Eh

Report data

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