Phenothrin_RS_CONF302_octanol

Title:	Phenothrin_RS_CONF302_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410146
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_CONF302_octanol
O	-1.694415	1.452220	-0.531955
O	-2.554945	-0.291244	-1.640037
O	3.226678	1.571129	0.780525
C	-4.249467	-0.795696	0.915274
C	-2.950862	-1.465463	1.201030
C	-2.964754	-0.015341	0.709330
C	-5.072416	-0.345277	2.100034
C	-5.098220	-1.236144	-0.251799
C	-2.431890	-2.585505	0.375782
C	-2.414533	0.327288	-0.612806
C	-1.139985	-2.845283	0.160719
C	-0.705555	-4.032996	-0.642414
C	-0.027573	-1.986703	0.678228
C	-1.000815	1.922123	-1.688161
C	0.320451	2.488440	-1.257288
C	1.151076	1.744745	-0.424674
C	0.740040	3.730632	-1.716719
C	2.394802	2.244485	-0.069783
C	1.985701	4.222415	-1.349624
C	2.822379	3.483346	-0.529603
C	3.359208	0.213435	0.670977
C	3.407628	-0.518782	1.848804
C	3.504217	-0.414770	-0.560565
C	3.613667	-1.890358	1.792309
C	3.695491	-1.788288	-0.601922
C	3.751820	-2.531971	0.569614
H	-2.685939	-1.525108	2.253965
H	-2.746891	0.722704	1.472427
H	-4.447148	-0.026435	2.935257
H	-5.709502	-1.157968	2.455552
H	-5.721042	0.491287	1.832041
H	-5.792072	-2.012547	0.077778
H	-4.531099	-1.638521	-1.085930
H	-5.696459	-0.404072	-0.628257
H	-3.170023	-3.259977	-0.049424
H	-0.108461	-3.724978	-1.505075
H	-1.550858	-4.615192	-1.009575
H	-0.070478	-4.697524	-0.050410
H	0.575134	-1.601525	-0.149034
H	0.650294	-2.570972	1.305714
H	-0.375219	-1.138984	1.266025
H	-1.609009	2.682938	-2.182308
H	-0.843767	1.109775	-2.399904
H	0.828435	0.778573	-0.054336
H	0.094003	4.316571	-2.358887
H	2.310447	5.190273	-1.708825
H	3.795556	3.861706	-0.243106
H	3.293687	-0.016269	2.801305
H	3.475352	0.156022	-1.480456
H	3.655540	-2.458856	2.712484
H	3.807951	-2.277257	-1.561117
H	3.903589	-3.602531	0.528858

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	1.338125
O1	C14	1.427831
O2	C10	1.207270
O3	C21	1.368539
O3	C18	1.366912
C4	C6	1.517186
C4	C7	1.511218
C4	C5	1.488832
C4	C8	1.508786
C5	C9	1.484877
C5	H27	1.087389
C5	C6	1.531279
C6	H28	1.083740
C6	C10	1.472475
C7	H29	1.090971
C7	H31	1.091959
C7	H30	1.092126
C8	H32	1.092178
C8	H33	1.085959
C8	H34	1.091767
C9	C11	1.335199
C9	H35	1.086533
C11	C12	1.498137
C11	C13	1.497476
C12	H38	1.093338
C12	H37	1.090090
C12	H36	1.093426
C13	H40	1.092983
C13	H39	1.093609
C13	H41	1.088573
C14	H42	1.092209
C14	H43	1.091399
C14	C15	1.500703
C15	C16	1.391498
C15	C17	1.389307
C16	C18	1.386558
C16	H44	1.083852
C17	C19	1.388625
C17	H45	1.083083
C18	C20	1.388896
C19	H46	1.082236
C19	C20	1.385167
C20	H47	1.082733
C21	C23	1.390095
C21	C22	1.387719
C22	C24	1.388115
C22	H48	1.082940
C23	H49	1.082976
C23	C25	1.387389
C24	H50	1.082435
C24	C26	1.387709
C25	C26	1.388789
C25	H51	1.082494
C26	H52	1.082032

Solvation input


CPCM Dielectric	-0.02537891Eh
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	-1117.86583898	Eh
Nuclear Repulsion	2313.94934717	Eh
Electronic Energy	-3431.81518614	Eh
One Electron Energy	-6117.49191043	Eh
Two Electron Energy	2685.67672428	Eh
Potential Energy	-2230.67166386	Eh
Kinetic Energy	1112.80582488	Eh
Virial Ratio	2.00454708
Dispersion correction	-0.027832613	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.32923	17.44085	0.11162
y	-16.38676	16.44549	0.05872
z	3.18428	-2.77359	0.41069
μ [Debye]			1.09201

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86583898	Eh
Final Single Point Energy	-1117.89367159
CPCM Dielectric	-0.02537891	Eh
Nuclear Repulsion	2313.94934717	Eh
Dispersion correction	-0.027832613	Eh

Report data

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