Phenothrin_RS_CONF1106_octanol

Title:	Phenothrin_RS_CONF1106_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406087
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_CONF1106_octanol
O	-1.565770	0.552702	-0.423216
O	-2.528058	-1.452525	-0.558534
O	4.257788	1.514877	-0.199929
C	-5.212583	-0.019179	0.021271
C	-4.595222	-0.139148	1.371809
C	-3.782860	0.447349	0.214671
C	-6.210911	1.096755	-0.185772
C	-5.542974	-1.251520	-0.785334
C	-4.262622	-1.453603	1.977575
C	-2.605669	-0.276236	-0.295946
C	-3.198819	-1.699590	2.745641
C	-2.959824	-3.056263	3.333633
C	-2.157036	-0.673936	3.072211
C	-0.345481	-0.000084	-0.914096
C	0.690292	1.084606	-0.947483
C	1.983190	0.785814	-0.537301
C	0.395605	2.359999	-1.423521
C	2.980964	1.749609	-0.626417
C	1.393484	3.320049	-1.481753
C	2.692121	3.022007	-1.094850
C	4.853282	0.304856	-0.431131
C	5.674316	-0.195836	0.570052
C	4.704255	-0.379298	-1.631965
C	6.349847	-1.390522	0.366633
C	5.377238	-1.578358	-1.816321
C	6.199385	-2.091240	-0.821883
H	-4.892442	0.625319	2.085923
H	-3.646063	1.521887	0.254993
H	-6.255047	1.394345	-1.235490
H	-5.963030	1.982945	0.400305
H	-7.212220	0.775683	0.109149
H	-5.478777	-1.041688	-1.854873
H	-6.571307	-1.553837	-0.575469
H	-4.904241	-2.104718	-0.577106
H	-4.962065	-2.264212	1.792288
H	-1.989152	-3.450956	3.021661
H	-3.724918	-3.774258	3.038418
H	-2.939343	-3.014725	4.425906
H	-1.184345	-0.968275	2.668001
H	-2.024310	-0.592507	4.154400
H	-2.390669	0.319528	2.693440
H	-0.500756	-0.403908	-1.918867
H	-0.012190	-0.822423	-0.277303
H	2.206765	-0.199404	-0.144490
H	-0.606080	2.609222	-1.749221
H	1.163912	4.312987	-1.846261
H	3.472986	3.770004	-1.151053
H	5.785334	0.349875	1.498892
H	4.075538	0.014082	-2.421100
H	6.990255	-1.777342	1.148987
H	5.258415	-2.112166	-2.750512
H	6.720797	-3.027038	-0.974366

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	1.335936
O1	C14	1.426759
O2	C10	1.207738
O3	C21	1.368290
O3	C18	1.366481
C4	C6	1.516298
C4	C7	1.511567
C4	C5	1.489792
C4	C8	1.509448
C5	C6	1.530647
C5	H27	1.087524
C5	C9	1.485048
C6	H28	1.083961
C6	C10	1.473120
C7	H29	1.091978
C7	H31	1.092101
C7	H30	1.090992
C8	H32	1.091817
C8	H33	1.092203
C8	H34	1.085949
C9	C11	1.334958
C9	H35	1.086572
C11	C12	1.497803
C11	C13	1.497974
C12	H38	1.093254
C12	H37	1.089971
C12	H36	1.093304
C13	H39	1.093686
C13	H40	1.093334
C13	H41	1.088587
C14	H42	1.093960
C14	H43	1.092167
C14	C15	1.500164
C15	C16	1.388924
C15	C17	1.392868
C16	C18	1.390106
C16	H44	1.083947
C17	C19	1.385947
C17	H45	1.082389
C18	C20	1.386310
C19	C20	1.387437
C19	H46	1.082356
C20	H47	1.082778
C21	C22	1.388221
C21	C23	1.390064
C22	C24	1.387442
C22	H48	1.082991
C23	H49	1.082944
C23	C25	1.387313
C24	C26	1.387881
C24	H50	1.082511
C25	C26	1.388481
C25	H51	1.082489
C26	H52	1.082053

Solvation input


CPCM Dielectric	-0.02550637Eh
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	-1117.86635818	Eh
Nuclear Repulsion	2184.94469664	Eh
Electronic Energy	-3302.81105482	Eh
One Electron Energy	-5859.40965774	Eh
Two Electron Energy	2556.59860292	Eh
Potential Energy	-2230.66548753	Eh
Kinetic Energy	1112.79912935	Eh
Virial Ratio	2.00455359
Dispersion correction	-0.023887956	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.88199	27.71540	-0.16659
y	-8.83434	9.28097	0.44663
z	9.25094	-9.17332	0.07762
μ [Debye]			1.22761

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86635818	Eh
Final Single Point Energy	-1117.89024614
CPCM Dielectric	-0.02550637	Eh
Nuclear Repulsion	2184.94469664	Eh
Dispersion correction	-0.023887956	Eh

Report data

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