Phenothrin_RR_CONF76_octanol

Title:	Phenothrin_RR_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417305
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_RR_CONF76_octanol
O	0.437102	-2.835880	-1.192137
O	0.057575	-2.731690	1.005688
O	1.864887	1.973076	-0.894696
C	-2.957393	-3.042373	0.217307
C	-2.645206	-1.588862	0.293054
C	-1.757832	-2.507427	-0.545027
C	-4.098979	-3.507047	-0.656137
C	-2.779778	-3.891242	1.452414
C	-3.465328	-0.543659	-0.366150
C	-0.362138	-2.708248	-0.126783
C	-3.057869	0.704643	-0.613852
C	-3.967689	1.706356	-1.256683
C	-1.686191	1.209265	-0.287983
C	1.841139	-2.888975	-0.953144
C	2.389417	-1.588252	-0.433015
C	1.865210	-0.374420	-0.865590
C	3.445592	-1.592299	0.469065
C	2.397032	0.815663	-0.395394
C	3.983639	-0.393573	0.916843
C	3.467817	0.819686	0.489978
C	1.515552	3.000658	-0.066550
C	1.467127	4.263653	-0.644990
C	1.162665	2.822939	1.266326
C	1.062808	5.350939	0.114095
C	0.770052	3.924101	2.015671
C	0.716900	5.189714	1.449268
H	-2.172004	-1.285855	1.223441
H	-1.894308	-2.438679	-1.618151
H	-5.050602	-3.426576	-0.126597
H	-3.963243	-4.554789	-0.931039
H	-4.183110	-2.936363	-1.580864
H	-2.028252	-3.503417	2.135571
H	-2.503699	-4.915011	1.191911
H	-3.724102	-3.936756	1.998972
H	-4.477623	-0.817912	-0.648821
H	-4.106082	2.580441	-0.614832
H	-4.951323	1.289701	-1.473728
H	-3.543450	2.076972	-2.193738
H	-1.741401	2.063757	0.391589
H	-1.186374	1.568661	-1.191295
H	-1.046968	0.457454	0.172338
H	2.275100	-3.118977	-1.927065
H	2.092906	-3.711202	-0.279796
H	1.040338	-0.340699	-1.567541
H	3.849733	-2.532254	0.824471
H	4.812137	-0.402440	1.613256
H	3.892732	1.750467	0.844042
H	1.739643	4.388082	-1.685766
H	1.181122	1.842651	1.724963
H	1.023875	6.331236	-0.343384
H	0.496345	3.782218	3.053376
H	0.405805	6.040807	2.040469

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	1.425222
O1	C10	1.337929
O2	C10	1.207973
O3	C21	1.365205
O3	C18	1.368242
C4	C5	1.488587
C4	C8	1.509177
C4	C7	1.510644
C4	C6	1.518640
C5	C9	1.483105
C5	H27	1.086901
C5	C6	1.527604
C6	H28	1.083950
C6	C10	1.470789
C7	H29	1.092005
C7	H31	1.089898
C7	H30	1.091677
C8	H33	1.091872
C8	H34	1.092037
C8	H32	1.087154
C9	C11	1.336277
C9	H35	1.086213
C11	C13	1.497443
C11	C12	1.498143
C12	H38	1.093347
C12	H37	1.090067
C12	H36	1.093229
C13	H39	1.093171
C13	H41	1.088908
C13	H40	1.093140
C14	C15	1.504335
C14	H42	1.090754
C14	H43	1.092173
C15	C16	1.391151
C15	C17	1.388982
C16	C18	1.385719
C16	H44	1.083645
C17	H45	1.083125
C17	C19	1.388144
C18	C20	1.389417
C19	C20	1.385743
C19	H46	1.082349
C20	H47	1.082713
C21	C22	1.389998
C21	C23	1.390206
C22	C24	1.386317
C22	H48	1.083034
C23	C25	1.388604
C23	H49	1.082429
C24	H50	1.082490
C24	C26	1.388644
C25	C26	1.387593
C25	H51	1.082533
C26	H52	1.081970

Solvation input


CPCM Dielectric	-0.02430731Eh
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	-1117.86898548	Eh
Nuclear Repulsion	2307.83467223	Eh
Electronic Energy	-3425.70365771	Eh
One Electron Energy	-6105.48406245	Eh
Two Electron Energy	2679.78040474	Eh
Potential Energy	-2230.67570767	Eh
Kinetic Energy	1112.80672219	Eh
Virial Ratio	2.00454909
Dispersion correction	-0.027238907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.64013	22.44813	-0.19200
y	-3.63580	3.76882	0.13301
z	0.85217	-1.22841	-0.37624
μ [Debye]			1.12562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86898548	Eh
Final Single Point Energy	-1117.89622439
CPCM Dielectric	-0.02430731	Eh
Nuclear Repulsion	2307.83467223	Eh
Dispersion correction	-0.027238907	Eh

Report data

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