Phenothrin_RS_CONF286_octanol

Title:	Phenothrin_RS_CONF286_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416976
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_CONF286_octanol
O	-1.623290	1.936657	0.213980
O	-0.641697	0.049345	0.903231
O	3.591120	0.837583	-1.427755
C	-2.878976	-1.411202	-0.685627
C	-3.440625	-1.187680	0.674357
C	-2.819889	-0.013476	-0.093399
C	-3.861471	-1.565324	-1.823156
C	-1.630764	-2.237023	-0.877392
C	-2.826156	-1.743957	1.902148
C	-1.579810	0.612537	0.390891
C	-3.016858	-1.228959	3.119227
C	-2.416631	-1.853007	4.339583
C	-3.833241	0.015498	3.331278
C	-0.480116	2.717379	0.595449
C	0.566648	2.684893	-0.481196
C	1.623020	1.784819	-0.407282
C	0.455184	3.526313	-1.584561
C	2.531622	1.699047	-1.453505
C	1.388638	3.456725	-2.607349
C	2.421884	2.533118	-2.556736
C	3.457507	-0.416374	-0.898631
C	2.307634	-1.180967	-1.061924
C	4.559464	-0.932168	-0.230383
C	2.270706	-2.466204	-0.540556
C	4.510632	-2.222473	0.276773
C	3.366036	-2.993613	0.129712
H	-4.523972	-1.098635	0.719201
H	-3.532945	0.689377	-0.508125
H	-3.414954	-1.259781	-2.771585
H	-4.760801	-0.967035	-1.669960
H	-4.171294	-2.607777	-1.923060
H	-1.094685	-1.916718	-1.773482
H	-1.907597	-3.283771	-1.021200
H	-0.937533	-2.194575	-0.042353
H	-2.217333	-2.636885	1.799848
H	-1.742988	-1.154582	4.844096
H	-1.851435	-2.755433	4.105987
H	-3.187892	-2.116810	5.068401
H	-4.877805	-0.129369	3.044150
H	-3.458725	0.852911	2.737271
H	-3.826919	0.328368	4.375508
H	-0.083129	2.382676	1.554938
H	-0.868442	3.726814	0.725650
H	1.727195	1.149771	0.462672
H	-0.358086	4.239502	-1.641386
H	1.307078	4.117002	-3.460886
H	3.142217	2.464332	-3.362342
H	1.447157	-0.790530	-1.590596
H	5.449732	-0.326879	-0.113044
H	1.374472	-3.060207	-0.666899
H	5.372812	-2.620910	0.795920
H	3.327808	-3.997343	0.531801

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	1.336593
O1	C14	1.435929
O2	C10	1.208194
O3	C18	1.365767
O3	C21	1.367565
C4	C7	1.510967
C4	C8	1.508903
C4	C6	1.519165
C4	C5	1.488277
C5	H27	1.087925
C5	C6	1.534118
C5	C9	1.481380
C6	C10	1.471131
C6	H28	1.083720
C7	H29	1.091903
C7	H31	1.092099
C7	H30	1.090969
C8	H33	1.092245
C8	H32	1.092224
C8	H34	1.086122
C9	C11	1.335242
C9	H35	1.085565
C11	C13	1.503370
C11	C12	1.496321
C12	H38	1.093440
C12	H37	1.090131
C12	H36	1.093675
C13	H41	1.090112
C13	H39	1.092951
C13	H40	1.092871
C14	H43	1.089361
C14	C15	1.501977
C14	H42	1.090983
C15	C16	1.389791
C15	C17	1.392058
C16	C18	1.388343
C16	H44	1.082108
C17	C19	1.386461
C17	H45	1.083179
C18	C20	1.387384
C19	C20	1.386798
C19	H46	1.082194
C20	H47	1.082872
C21	C22	1.390495
C21	C23	1.388131
C22	C24	1.387452
C22	H48	1.082754
C23	H49	1.082922
C23	C25	1.387256
C24	H50	1.082607
C24	C26	1.388224
C25	C26	1.387942
C25	H51	1.082414
C26	H52	1.081948

Solvation input


CPCM Dielectric	-0.02518073Eh
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	-1117.86435334	Eh
Nuclear Repulsion	2314.79344101	Eh
Electronic Energy	-3432.65779435	Eh
One Electron Energy	-6119.89929495	Eh
Two Electron Energy	2687.24150059	Eh
Potential Energy	-2230.67529698	Eh
Kinetic Energy	1112.81094364	Eh
Virial Ratio	2.00454112
Dispersion correction	-0.026729491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56593	21.31492	-1.25101
y	-12.33315	12.64003	0.30687
z	9.66630	-9.73058	-0.06428
μ [Debye]			3.27815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86435334	Eh
Final Single Point Energy	-1117.89108283
CPCM Dielectric	-0.02518073	Eh
Nuclear Repulsion	2314.79344101	Eh
Dispersion correction	-0.026729491	Eh

Report data

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