Phenothrin_RS_CONF617_octanol

Title:	Phenothrin_RS_CONF617_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410071
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_CONF617_octanol
O	-1.739123	1.995580	-0.664532
O	-1.427315	0.800478	1.190849
O	3.854064	-0.005109	-0.242258
C	-4.044053	-0.621102	0.167401
C	-4.519693	0.359104	1.195929
C	-3.572904	0.822551	0.094504
C	-5.021637	-1.028709	-0.908476
C	-3.092076	-1.727298	0.548151
C	-4.138759	0.291077	2.621052
C	-2.159150	1.177244	0.307565
C	-4.986162	0.359816	3.654359
C	-4.475700	0.293064	5.063049
C	-6.472942	0.519193	3.544083
C	-0.354252	2.326540	-0.685294
C	0.516744	1.153057	-1.045087
C	1.793878	1.072218	-0.507117
C	0.087417	0.178943	-1.941852
C	2.635947	0.025233	-0.857413
C	0.931760	-0.870147	-2.272154
C	2.208408	-0.961239	-1.736841
C	4.939577	-0.545832	-0.876574
C	5.752101	-1.393105	-0.137487
C	5.264104	-0.214097	-2.186524
C	6.902254	-1.911639	-0.715929
C	6.409861	-0.749674	-2.755875
C	7.233167	-1.597710	-2.026394
H	-5.525566	0.723960	1.019363
H	-4.044010	1.410748	-0.684345
H	-5.699076	-0.216445	-1.175338
H	-5.630607	-1.871963	-0.575392
H	-4.498692	-1.336952	-1.816428
H	-2.440440	-1.486427	1.383445
H	-2.459265	-2.002528	-0.298287
H	-3.663833	-2.613894	0.829773
H	-3.087146	0.173613	2.849831
H	-4.778772	1.176258	5.632545
H	-3.388646	0.224131	5.106857
H	-4.890008	-0.569787	5.591741
H	-6.982052	-0.190116	4.201568
H	-6.861615	0.366980	2.538690
H	-6.781434	1.516410	3.872177
H	-0.042400	2.763261	0.266065
H	-0.270535	3.105116	-1.444784
H	2.139049	1.820764	0.197101
H	-0.901041	0.225469	-2.380824
H	0.592473	-1.636023	-2.957759
H	2.847231	-1.794745	-1.999024
H	5.487346	-1.639073	0.883361
H	4.635172	0.456730	-2.758694
H	7.537212	-2.570348	-0.137540
H	6.663095	-0.493319	-3.776559
H	8.127671	-2.007896	-2.476214

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	1.338308
O1	C14	1.424020
O2	C10	1.207363
O3	C18	1.364971
O3	C21	1.368604
C4	C8	1.508277
C4	C7	1.509743
C4	C6	1.520339
C4	C5	1.498301
C5	C9	1.476724
C5	C6	1.524575
C5	H27	1.084470
C6	C10	1.473059
C6	H28	1.083754
C7	H31	1.092182
C7	H29	1.090831
C7	H30	1.092184
C8	H32	1.086446
C8	H34	1.091911
C8	H33	1.092089
C9	C11	1.338111
C9	H35	1.082602
C11	C12	1.499812
C11	C13	1.499359
C12	H36	1.093714
C12	H37	1.090118
C12	H38	1.093471
C13	H40	1.088600
C13	H41	1.094191
C13	H39	1.092977
C14	H42	1.092273
C14	C15	1.505041
C14	H43	1.090878
C15	C17	1.391908
C15	C16	1.388171
C16	C18	1.388512
C16	H44	1.084153
C17	H45	1.082548
C17	C19	1.386580
C18	C20	1.388996
C19	C20	1.387331
C19	H46	1.082468
C20	H47	1.082389
C21	C22	1.387197
C21	C23	1.389725
C22	C24	1.387921
C22	H48	1.082925
C23	H49	1.083025
C23	C25	1.386998
C24	H50	1.082406
C24	C26	1.387578
C25	H51	1.082424
C25	C26	1.388935
C26	H52	1.082002

Solvation input


CPCM Dielectric	-0.02601903Eh
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	-1117.86701212	Eh
Nuclear Repulsion	2170.97025809	Eh
Electronic Energy	-3288.83727022	Eh
One Electron Energy	-5831.99506320	Eh
Two Electron Energy	2543.15779298	Eh
Potential Energy	-2230.66895948	Eh
Kinetic Energy	1112.80194736	Eh
Virial Ratio	2.00455163
Dispersion correction	-0.023520698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.73145	31.02152	-0.70993
y	-6.13598	6.04641	-0.08957
z	11.22787	-12.38940	-1.16154
μ [Debye]			3.46766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86701212	Eh
Final Single Point Energy	-1117.89053282
CPCM Dielectric	-0.02601903	Eh
Nuclear Repulsion	2170.97025809	Eh
Dispersion correction	-0.023520698	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License