Phenothrin_RS_CONF283_octanol

Title:	Phenothrin_RS_CONF283_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416977
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_CONF283_octanol
O	-1.706951	2.198241	0.425089
O	-0.765168	0.196648	0.729148
O	3.522170	0.796919	-1.681096
C	-3.517836	-0.724534	-0.539956
C	-3.555850	-0.999735	0.922565
C	-3.138993	0.384011	0.433863
C	-4.834292	-0.524094	-1.252397
C	-2.466523	-1.364999	-1.412065
C	-2.623978	-1.941751	1.587619
C	-1.753457	0.867041	0.550392
C	-2.338975	-1.909877	2.891000
C	-1.409960	-2.904458	3.514587
C	-2.884590	-0.841701	3.795781
C	-0.416185	2.817471	0.439482
C	0.386667	2.465546	-0.781509
C	1.603416	1.813368	-0.646720
C	-0.096293	2.767314	-2.052539
C	2.317449	1.438070	-1.776826
C	0.636109	2.408538	-3.173446
C	1.841270	1.731514	-3.044777
C	3.667230	-0.257891	-0.822723
C	2.630931	-1.136369	-0.525078
C	4.932599	-0.451800	-0.283739
C	2.872803	-2.205115	0.326431
C	5.160793	-1.531392	0.556551
C	4.132766	-2.409209	0.872250
H	-4.549579	-0.975007	1.365388
H	-3.883209	1.164853	0.542331
H	-4.713902	0.115630	-2.129053
H	-5.582866	-0.064328	-0.605529
H	-5.235494	-1.480943	-1.593470
H	-2.271706	-0.747173	-2.291194
H	-2.823709	-2.333861	-1.767531
H	-1.515746	-1.532944	-0.912223
H	-2.175231	-2.716870	0.973581
H	-1.028839	-3.623012	2.788524
H	-1.904265	-3.461468	4.315094
H	-0.552211	-2.403556	3.972283
H	-3.951330	-0.669392	3.641317
H	-2.381523	0.113926	3.621000
H	-2.740879	-1.091405	4.847387
H	0.124327	2.561218	1.353109
H	-0.630273	3.885653	0.469104
H	1.979952	1.579710	0.342180
H	-1.042248	3.282131	-2.169158
H	0.262152	2.644417	-4.161350
H	2.406203	1.433954	-3.919276
H	1.642817	-1.000083	-0.946198
H	5.732129	0.237407	-0.525668
H	2.062801	-2.884147	0.560427
H	6.148994	-1.678506	0.973254
H	4.311850	-3.244899	1.535780

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	1.337893
O1	C14	1.431688
O2	C10	1.207516
O3	C18	1.368061
O3	C21	1.367652
C4	C7	1.510233
C4	C6	1.523390
C4	C8	1.508651
C4	C5	1.488673
C5	H27	1.088210
C5	C9	1.482591
C5	C6	1.525566
C6	C10	1.471940
C6	H28	1.084130
C7	H30	1.090956
C7	H29	1.091909
C7	H31	1.092178
C8	H34	1.087209
C8	H33	1.092077
C8	H32	1.092030
C9	C11	1.334558
C9	H35	1.085922
C11	C13	1.502439
C11	C12	1.497037
C12	H37	1.093348
C12	H36	1.090294
C12	H38	1.093674
C13	H40	1.094005
C13	H39	1.091551
C13	H41	1.090358
C14	C15	1.503077
C14	H42	1.092032
C14	H43	1.089827
C15	C16	1.387077
C15	C17	1.392778
C16	H44	1.083651
C16	C18	1.388464
C17	C19	1.386205
C17	H45	1.083267
C18	C20	1.385841
C19	C20	1.388283
C19	H46	1.082329
C20	H47	1.082793
C21	C23	1.388979
C21	C22	1.390767
C22	H48	1.082721
C22	C24	1.387728
C23	C25	1.386967
C23	H49	1.082952
C24	C26	1.388193
C24	H50	1.082563
C25	C26	1.388189
C25	H51	1.082509
C26	H52	1.081999

Solvation input


CPCM Dielectric	-0.02556110Eh
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	-1117.86455293	Eh
Nuclear Repulsion	2309.43007266	Eh
Electronic Energy	-3427.29462559	Eh
One Electron Energy	-6109.29327040	Eh
Two Electron Energy	2681.99864481	Eh
Potential Energy	-2230.67096991	Eh
Kinetic Energy	1112.80641698	Eh
Virial Ratio	2.00454539
Dispersion correction	-0.026174988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.47911	20.26340	-1.21571
y	-12.59732	12.96463	0.36732
z	9.85477	-9.66268	0.19209
μ [Debye]			3.26477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86455293	Eh
Final Single Point Energy	-1117.89072792
CPCM Dielectric	-0.0255611	Eh
Nuclear Repulsion	2309.43007266	Eh
Dispersion correction	-0.026174988	Eh

Report data

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