Phenothrin_RR_CONF20_octanol

Title:	Phenothrin_RR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417443
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_CONF20_octanol
O	0.421334	-2.374252	-1.149873
O	0.242993	-2.185314	1.068140
O	2.657374	2.103273	-0.267589
C	-2.825917	-2.291625	0.529407
C	-2.416755	-0.856483	0.585220
C	-1.667749	-1.804308	-0.328518
C	-4.069835	-2.658007	-0.244773
C	-2.590885	-3.179428	1.726250
C	-3.289360	0.219789	0.051247
C	-0.264940	-2.137630	-0.026753
C	-3.015857	1.089710	-0.924933
C	-4.022726	2.119416	-1.341524
C	-1.729442	1.138718	-1.689854
C	1.802641	-2.693630	-1.030653
C	2.658888	-1.545794	-0.565269
C	2.235288	-0.227888	-0.661612
C	3.923165	-1.821788	-0.050836
C	3.051335	0.794330	-0.194116
C	4.746742	-0.789221	0.367982
C	4.310805	0.527570	0.316856
C	1.433514	2.482210	0.206971
C	0.763080	1.798713	1.216074
C	0.892143	3.639959	-0.338147
C	-0.458824	2.281248	1.664716
C	-0.326132	4.112606	0.126992
C	-1.011451	3.434994	1.126482
H	-1.868356	-0.590859	1.487615
H	-1.890106	-1.727077	-1.386457
H	-4.957381	-2.561011	0.383898
H	-4.020802	-3.694366	-0.584981
H	-4.215391	-2.028234	-1.122295
H	-2.375419	-4.206149	1.421822
H	-3.493877	-3.205895	2.340655
H	-1.777184	-2.839442	2.362538
H	-4.256791	0.301176	0.541953
H	-4.958922	2.033263	-0.789824
H	-4.250920	2.035140	-2.407604
H	-3.631630	3.129397	-1.190056
H	-1.370442	2.167397	-1.762816
H	-1.875954	0.793107	-2.717539
H	-0.935979	0.542466	-1.247037
H	2.100946	-3.000780	-2.033941
H	1.941195	-3.555835	-0.373985
H	1.267676	0.016763	-1.082648
H	4.262560	-2.847926	0.026925
H	5.729872	-1.010535	0.763078
H	4.938211	1.335894	0.670513
H	1.176791	0.901107	1.657907
H	1.425043	4.166019	-1.120698
H	-0.978376	1.745281	2.448827
H	-0.742545	5.015063	-0.302084
H	-1.965830	3.801006	1.481423

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	1.422753
O1	C10	1.337296
O2	C10	1.207916
O3	C21	1.366248
O3	C18	1.368918
C4	C8	1.508598
C4	C5	1.493372
C4	C6	1.521468
C4	C7	1.510272
C5	C9	1.484900
C5	H27	1.088859
C5	C6	1.514694
C6	H28	1.083809
C6	C10	1.473105
C7	H30	1.091873
C7	H29	1.091958
C7	H31	1.089883
C8	H32	1.092364
C8	H33	1.092515
C8	H34	1.087457
C9	C11	1.335849
C9	H35	1.087814
C11	C12	1.499209
C11	C13	1.497454
C12	H38	1.093600
C12	H37	1.093481
C12	H36	1.090073
C13	H41	1.086824
C13	H40	1.094097
C13	H39	1.091964
C14	H42	1.090832
C14	H43	1.092615
C14	C15	1.505745
C15	C17	1.392555
C15	C16	1.387658
C16	H44	1.083235
C16	C18	1.389034
C17	H45	1.083603
C17	C19	1.385598
C18	C20	1.385106
C19	H46	1.082416
C19	C20	1.388018
C20	H47	1.082635
C21	C22	1.391021
C21	C23	1.389467
C22	H48	1.082622
C22	C24	1.388225
C23	H49	1.083101
C23	C25	1.387063
C24	C26	1.387884
C24	H50	1.082601
C25	H51	1.082559
C25	C26	1.388453
C26	H52	1.082029

Solvation input


CPCM Dielectric	-0.02461761Eh
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	-1117.86749260	Eh
Nuclear Repulsion	2389.27254553	Eh
Electronic Energy	-3507.14003813	Eh
One Electron Energy	-6268.34732102	Eh
Two Electron Energy	2761.20728289	Eh
Potential Energy	-2230.66730718	Eh
Kinetic Energy	1112.79981458	Eh
Virial Ratio	2.00455399
Dispersion correction	-0.031116327	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.28163	24.57366	-0.70797
y	-3.19022	2.79372	-0.39650
z	-2.25192	1.43757	-0.81435
μ [Debye]			2.92208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.8674926	Eh
Final Single Point Energy	-1117.89860893
CPCM Dielectric	-0.02461761	Eh
Nuclear Repulsion	2389.27254553	Eh
Dispersion correction	-0.031116327	Eh

Report data

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