Phenothrin_RR_CONF770_octanol

Title:	Phenothrin_RR_CONF770_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461878
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF770_octanol
O	0.347023	-1.715032	-1.412619
O	0.002298	-2.784050	0.518890
O	2.620412	2.288785	0.942560
C	-2.992900	-2.658856	-0.521125
C	-2.774340	-1.642300	0.558445
C	-1.817267	-1.697831	-0.606990
C	-4.096417	-2.426429	-1.523273
C	-2.776991	-4.115037	-0.193667
C	-3.646375	-0.452430	0.722396
C	-0.423693	-2.137120	-0.407667
C	-4.644023	-0.351910	1.605010
C	-5.457279	0.901268	1.721406
C	-5.039223	-1.455042	2.538265
C	1.745767	-1.988030	-1.339550
C	2.436958	-1.166745	-0.286132
C	2.193064	0.201462	-0.199860
C	3.334501	-1.765845	0.588194
C	2.858437	0.957150	0.755354
C	3.998004	-0.998310	1.535043
C	3.768162	0.364244	1.622511
C	2.345559	3.120162	-0.107329
C	3.023005	3.043324	-1.318596
C	1.397680	4.111447	0.110924
C	2.735675	3.966089	-2.314235
C	1.130029	5.034301	-0.889417
C	1.792220	4.963717	-2.107352
H	-2.377726	-2.060403	1.479529
H	-1.928363	-0.919137	-1.354453
H	-3.925017	-3.014216	-2.427328
H	-4.180271	-1.381527	-1.820948
H	-5.060472	-2.730036	-1.109353
H	-2.061312	-4.271117	0.610735
H	-2.429865	-4.671519	-1.066935
H	-3.722210	-4.561495	0.122812
H	-3.443317	0.396002	0.074687
H	-6.514160	0.704434	1.522647
H	-5.122958	1.675012	1.030027
H	-5.405532	1.310277	2.734055
H	-4.462905	-2.368096	2.396606
H	-6.094688	-1.707386	2.406058
H	-4.927200	-1.144687	3.580619
H	2.123148	-1.731215	-2.329831
H	1.928371	-3.053251	-1.184042
H	1.482719	0.669844	-0.871150
H	3.512235	-2.832597	0.532498
H	4.697847	-1.465542	2.215606
H	4.279138	0.967568	2.362200
H	3.771968	2.279882	-1.488162
H	0.881619	4.162014	1.061737
H	3.263163	3.906117	-3.257520
H	0.394157	5.808588	-0.713865
H	1.578532	5.682701	-2.887216

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	1.427008
O1	C10	1.334949
O2	C10	1.207682
O3	C21	1.367113
O3	C18	1.365633
C4	C6	1.520873
C4	C8	1.508081
C4	C7	1.508666
C4	C5	1.498875
C5	C6	1.509076
C5	C9	1.484290
C5	H27	1.086512
C6	H28	1.085084
C6	C10	1.474704
C7	H31	1.092204
C7	H29	1.091873
C7	H30	1.089707
C8	H34	1.092210
C8	H32	1.087943
C8	H33	1.092138
C9	H35	1.086553
C9	C11	1.335819
C11	C13	1.498015
C11	C12	1.498462
C12	H36	1.093273
C12	H38	1.093355
C12	H37	1.090163
C13	H41	1.093330
C13	H39	1.088980
C13	H40	1.093235
C14	H42	1.090425
C14	H43	1.091890
C14	C15	1.503976
C15	C16	1.392450
C15	C17	1.388867
C16	H44	1.083791
C16	C18	1.387883
C17	H45	1.082890
C17	C19	1.387757
C18	C20	1.389640
C19	C20	1.384569
C19	H46	1.082244
C20	H47	1.082699
C21	C23	1.388796
C21	C22	1.389966
C22	H48	1.082840
C22	C24	1.387570
C23	C25	1.387076
C23	H49	1.083015
C24	C26	1.388585
C24	H50	1.082417
C25	H51	1.082519
C25	C26	1.388108
C26	H52	1.082030

Solvation input


CPCM Dielectric	-0.02586820Eh
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	-1117.86949107	Eh
Nuclear Repulsion	2215.47828473	Eh
Electronic Energy	-3333.34777580	Eh
One Electron Energy	-5920.81004697	Eh
Two Electron Energy	2587.46227117	Eh
Potential Energy	-2230.67260693	Eh
Kinetic Energy	1112.80311586	Eh
Virial Ratio	2.00455280
Dispersion correction	-0.023484764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.79270	31.21114	-0.58156
y	-9.73802	9.96632	0.22830
z	1.39965	-2.49793	-1.09828
μ [Debye]			3.21168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86949107	Eh
Final Single Point Energy	-1117.89297583
CPCM Dielectric	-0.0258682	Eh
Nuclear Repulsion	2215.47828473	Eh
Dispersion correction	-0.023484764	Eh

Report data

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