Phenothrin_RS_CONF855_octanol

Title:	Phenothrin_RS_CONF855_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410042
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_CONF855_octanol
O	-2.079080	1.429976	-0.362289
O	-3.484754	3.035027	0.275657
O	2.566146	-0.498787	0.427046
C	-4.589945	-0.359516	-0.385493
C	-3.793559	-0.654258	0.843598
C	-4.173542	0.792047	0.514340
C	-6.062624	-0.694831	-0.346019
C	-3.998975	-0.531473	-1.763651
C	-2.416205	-1.194624	0.802413
C	-3.229560	1.859098	0.135710
C	-1.702843	-1.579036	1.866054
C	-0.349587	-2.203343	1.700774
C	-2.158630	-1.442301	3.286824
C	-1.109432	2.406740	-0.761376
C	0.123222	1.654468	-1.161556
C	0.831619	0.940656	-0.199868
C	0.567664	1.661271	-2.477254
C	1.964212	0.227207	-0.559000
C	1.709010	0.950594	-2.825059
C	2.411532	0.225057	-1.876729
C	3.917977	-0.714956	0.398748
C	4.817982	0.330991	0.235278
C	4.364632	-2.011718	0.603380
C	6.178463	0.063989	0.273354
C	5.729124	-2.262825	0.649030
C	6.640015	-1.229821	0.479616
H	-4.385888	-1.026770	1.673446
H	-4.977996	1.195622	1.118695
H	-6.484154	-0.567421	0.651945
H	-6.226756	-1.732437	-0.644775
H	-6.628822	-0.059460	-1.030154
H	-4.513589	0.115033	-2.477538
H	-4.141642	-1.561580	-2.096845
H	-2.937040	-0.313233	-1.833820
H	-1.970651	-1.340545	-0.175584
H	-0.061477	-2.295430	0.653468
H	-0.326826	-3.204123	2.142359
H	0.420598	-1.624719	2.217196
H	-3.086404	-0.884936	3.398352
H	-1.397824	-0.934409	3.884436
H	-2.301164	-2.423903	3.746037
H	-0.898752	3.083118	0.070306
H	-1.492048	3.000628	-1.594070
H	0.504362	0.935952	0.833567
H	0.023582	2.217346	-3.230568
H	2.053204	0.951646	-3.851187
H	3.289992	-0.336398	-2.168194
H	4.465739	1.344155	0.085870
H	3.649574	-2.815010	0.730812
H	6.881520	0.877370	0.147682
H	6.077950	-3.274150	0.812764
H	7.702945	-1.429508	0.512555

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	1.325048
O1	C14	1.433023
O2	C10	1.211412
O3	C21	1.369298
O3	C18	1.364433
C4	C8	1.509349
C4	C6	1.519601
C4	C5	1.493910
C4	C7	1.510886
C5	H27	1.085480
C5	C9	1.480134
C5	C6	1.531207
C6	H28	1.084096
C6	C10	1.474130
C7	H29	1.090804
C7	H30	1.092163
C7	H31	1.091933
C8	H34	1.086397
C8	H32	1.091985
C8	H33	1.092013
C9	H35	1.084569
C9	C11	1.337157
C11	C12	1.499459
C11	C13	1.498341
C12	H38	1.093015
C12	H36	1.090109
C12	H37	1.094110
C13	H40	1.092667
C13	H41	1.093039
C13	H39	1.088053
C14	H43	1.092006
C14	H42	1.092505
C14	C15	1.498497
C15	C17	1.388753
C15	C16	1.391473
C16	C18	1.385912
C16	H44	1.084024
C17	C19	1.388777
C17	H45	1.082925
C18	C20	1.391585
C19	H46	1.082317
C19	C20	1.385378
C20	H47	1.082532
C21	C23	1.386711
C21	C22	1.389509
C22	C24	1.386957
C22	H48	1.083005
C23	C25	1.388156
C23	H49	1.082970
C24	H50	1.082438
C24	C26	1.389071
C25	H51	1.082251
C25	C26	1.387631
C26	H52	1.082026

Solvation input


CPCM Dielectric	-0.02641834Eh
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	-1117.86577007	Eh
Nuclear Repulsion	2264.32921151	Eh
Electronic Energy	-3382.19498158	Eh
One Electron Energy	-6018.07240649	Eh
Two Electron Energy	2635.87742491	Eh
Potential Energy	-2230.67162590	Eh
Kinetic Energy	1112.80585583	Eh
Virial Ratio	2.00454699
Dispersion correction	-0.026250790	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.99649	16.93831	0.94182
y	-11.71566	10.57449	-1.14117
z	3.20427	-3.74720	-0.54293
μ [Debye]			4.00611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86577007	Eh
Final Single Point Energy	-1117.89202086
CPCM Dielectric	-0.02641834	Eh
Nuclear Repulsion	2264.32921151	Eh
Dispersion correction	-0.026250790	Eh

Report data

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