Phenothrin_RS_CONF69_octanol

Title:	Phenothrin_RS_CONF69_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416880
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_CONF69_octanol
O	-1.148677	-0.041660	2.026254
O	-2.758379	1.229439	1.135119
O	3.594031	0.863732	-0.334056
C	-4.130973	-1.421718	0.279393
C	-3.097819	-1.177385	-0.764413
C	-2.711845	-1.132715	0.723843
C	-4.567198	-2.853658	0.489207
C	-5.252571	-0.436836	0.502021
C	-3.083347	0.036816	-1.613704
C	-2.255420	0.143480	1.297376
C	-1.986246	0.503485	-2.215664
C	-2.025954	1.715825	-3.091587
C	-0.642025	-0.142545	-2.023752
C	-0.431885	1.116293	2.478332
C	0.433620	1.652051	1.372590
C	1.615009	0.984705	1.056801
C	0.050831	2.765911	0.633265
C	2.394142	1.424381	-0.004768
C	0.842910	3.201913	-0.419984
C	2.007693	2.529927	-0.752183
C	3.831812	-0.473402	-0.180801
C	2.886471	-1.445171	-0.487033
C	5.107003	-0.833856	0.233159
C	3.228954	-2.784292	-0.363408
C	5.438754	-2.176494	0.338708
C	4.501198	-3.157800	0.047704
H	-2.703250	-2.067317	-1.249742
H	-2.152080	-1.992716	1.072944
H	-5.384022	-3.109169	-0.188996
H	-4.922424	-3.010434	1.509845
H	-3.754778	-3.558949	0.307874
H	-4.986325	0.595859	0.297685
H	-5.609516	-0.488113	1.532473
H	-6.093063	-0.693698	-0.146313
H	-4.025833	0.552322	-1.770567
H	-1.652023	1.490552	-4.094032
H	-1.380826	2.504271	-2.693068
H	-3.032733	2.122240	-3.189913
H	0.129522	0.347596	-2.617218
H	-0.652346	-1.197022	-2.310168
H	-0.325422	-0.105376	-0.978312
H	0.175473	0.759452	3.309400
H	-1.112570	1.877617	2.860965
H	1.921688	0.131759	1.651407
H	-0.859456	3.296045	0.880135
H	0.548236	4.070930	-0.993863
H	2.623410	2.864992	-1.577503
H	1.893831	-1.171224	-0.822301
H	5.835788	-0.065843	0.460635
H	2.490908	-3.540546	-0.597851
H	6.436253	-2.453006	0.655259
H	4.760514	-4.204429	0.137524

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	1.338066
O1	C14	1.434929
O2	C10	1.207726
O3	C18	1.364731
O3	C21	1.366731
C4	C5	1.488837
C4	C7	1.511544
C4	C6	1.514920
C4	C8	1.509151
C5	H27	1.087754
C5	C6	1.538141
C5	C9	1.481819
C6	H28	1.083887
C6	C10	1.471712
C7	H31	1.091029
C7	H30	1.092001
C7	H29	1.091992
C8	H33	1.091728
C8	H34	1.092127
C8	H32	1.085863
C9	C11	1.335577
C9	H35	1.085648
C11	C13	1.503700
C11	C12	1.496191
C12	H38	1.090158
C12	H37	1.093917
C12	H36	1.093375
C13	H41	1.092961
C13	H39	1.089828
C13	H40	1.092732
C14	H42	1.089446
C14	C15	1.502931
C14	H43	1.090575
C15	C16	1.393109
C15	C17	1.390616
C16	H44	1.084032
C16	C18	1.388269
C17	C19	1.388100
C17	H45	1.081947
C18	C20	1.389318
C19	C20	1.385150
C19	H46	1.082294
C20	H47	1.082834
C21	C22	1.389886
C21	C23	1.388309
C22	C24	1.387740
C22	H48	1.082952
C23	C25	1.387039
C23	H49	1.082921
C24	C26	1.388210
C24	H50	1.082403
C25	C26	1.388040
C25	H51	1.082436
C26	H52	1.082010

Solvation input


CPCM Dielectric	-0.02478932Eh
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	-1117.86477200	Eh
Nuclear Repulsion	2332.99464609	Eh
Electronic Energy	-3450.85941809	Eh
One Electron Energy	-6155.70141528	Eh
Two Electron Energy	2704.84199720	Eh
Potential Energy	-2230.66073983	Eh
Kinetic Energy	1112.79596783	Eh
Virial Ratio	2.00455502
Dispersion correction	-0.028868064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.40562	20.72879	0.32317
y	-6.72947	5.65079	-1.07868
z	-8.47160	8.48498	0.01338
μ [Debye]			2.86240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.864772	Eh
Final Single Point Energy	-1117.89364006
CPCM Dielectric	-0.02478932	Eh
Nuclear Repulsion	2332.99464609	Eh
Dispersion correction	-0.028868064	Eh

Report data

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