Phenothrin_RS_CONF26_octanol

Title:	Phenothrin_RS_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410170
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_CONF26_octanol
O	-1.507990	2.173483	0.732568
O	-2.109882	1.061224	-1.103491
O	3.444642	1.153787	-0.260202
C	-3.641566	-0.816341	0.860600
C	-2.262981	-1.400880	0.847644
C	-2.452330	0.098293	1.077585
C	-4.480443	-1.066972	2.091178
C	-4.457315	-0.767141	-0.407150
C	-1.627286	-1.954570	-0.366422
C	-2.025307	1.115210	0.100471
C	-1.206191	-3.216905	-0.506648
C	-0.549843	-3.667789	-1.777128
C	-1.330335	-4.283554	0.538144
C	-1.005141	3.238335	-0.072273
C	0.253103	2.869779	-0.808781
C	1.250727	2.137051	-0.174754
C	0.443757	3.305772	-2.115030
C	2.420692	1.835515	-0.858599
C	1.628248	3.020288	-2.777815
C	2.620289	2.274526	-2.159678
C	3.181818	0.029363	0.472628
C	3.968850	-0.188139	1.595746
C	2.215912	-0.896560	0.095595
C	3.791548	-1.343826	2.342595
C	2.045150	-2.043042	0.858039
C	2.828142	-2.274874	1.980474
H	-1.987781	-1.906693	1.767018
H	-2.299691	0.409740	2.104319
H	-5.222291	-0.277141	2.228088
H	-3.874889	-1.114316	2.997323
H	-5.017586	-2.013606	2.002393
H	-3.864707	-0.691873	-1.314077
H	-5.152144	0.074869	-0.390255
H	-5.053291	-1.678940	-0.484032
H	-1.491668	-1.290086	-1.211350
H	-0.459714	-2.861267	-2.504929
H	-1.111393	-4.481969	-2.243654
H	0.452917	-4.059107	-1.583067
H	-0.349585	-4.694094	0.794380
H	-1.920298	-5.121300	0.156342
H	-1.802373	-3.948507	1.459747
H	-0.806356	4.043349	0.636141
H	-1.769179	3.593911	-0.766884
H	1.121138	1.804354	0.848659
H	-0.334579	3.869066	-2.614983
H	1.774286	3.363350	-3.793905
H	3.539957	2.034861	-2.678454
H	4.717237	0.541945	1.877996
H	1.601306	-0.736944	-0.781907
H	4.408168	-1.510272	3.216550
H	1.291927	-2.762417	0.563966
H	2.687777	-3.173322	2.566906

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	1.336827
O1	C14	1.426372
O2	C10	1.208136
O3	C21	1.367642
O3	C18	1.367957
C4	C6	1.515889
C4	C8	1.508329
C4	C5	1.497448
C4	C7	1.510249
C5	H27	1.084818
C5	C9	1.478052
C5	C6	1.528478
C6	C10	1.473506
C6	H28	1.083735
C7	H30	1.090888
C7	H31	1.092026
C7	H29	1.092207
C8	H32	1.085986
C8	H33	1.091812
C8	H34	1.092005
C9	H35	1.083436
C9	C11	1.338086
C11	C12	1.499403
C11	C13	1.498246
C12	H38	1.093763
C12	H36	1.090090
C12	H37	1.093560
C13	H41	1.088315
C13	H40	1.093457
C13	H39	1.093650
C14	H43	1.092096
C14	H42	1.090602
C14	C15	1.503814
C15	C16	1.390732
C15	C17	1.390225
C16	C18	1.388303
C16	H44	1.083907
C17	H45	1.083079
C17	C19	1.387013
C18	C20	1.387579
C19	H46	1.082339
C19	C20	1.386506
C20	H47	1.082754
C21	C23	1.390130
C21	C22	1.388568
C22	C24	1.387383
C22	H48	1.082945
C23	C25	1.387408
C23	H49	1.083156
C24	H50	1.082461
C24	C26	1.387852
C25	C26	1.388050
C25	H51	1.082277
C26	H52	1.082041

Solvation input


CPCM Dielectric	-0.02483290Eh
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	-1117.86674239	Eh
Nuclear Repulsion	2337.19345677	Eh
Electronic Energy	-3455.06019916	Eh
One Electron Energy	-6164.29254575	Eh
Two Electron Energy	2709.23234659	Eh
Potential Energy	-2230.66838236	Eh
Kinetic Energy	1112.80163997	Eh
Virial Ratio	2.00455167
Dispersion correction	-0.027382469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31598	18.76088	-0.55510
y	-21.08629	20.71797	-0.36832
z	2.46974	-1.47789	0.99185
μ [Debye]			3.03697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86674239	Eh
Final Single Point Energy	-1117.89412486
CPCM Dielectric	-0.0248329	Eh
Nuclear Repulsion	2337.19345677	Eh
Dispersion correction	-0.027382469	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License