Phenothrin_RR_CONF28_octanol

Title:	Phenothrin_RR_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461768
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Phenothrin_RR_CONF28_octanol
O	0.650275	-2.177880	-1.391385
O	0.126758	-2.567673	0.743330
O	3.049574	2.121326	0.112922
C	-2.811544	-2.529461	-0.385857
C	-2.502320	-1.209413	0.250267
C	-1.547109	-1.784147	-0.780400
C	-3.879783	-2.611863	-1.449300
C	-2.741775	-3.770674	0.469536
C	-3.223977	0.037897	-0.074954
C	-0.202449	-2.220455	-0.365812
C	-3.757185	0.893153	0.803668
C	-4.406578	2.162288	0.340783
C	-3.734987	0.707701	2.291291
C	2.012111	-2.523005	-1.134713
C	2.716300	-1.509052	-0.276669
C	2.518899	-0.149527	-0.493698
C	3.596570	-1.928865	0.713422
C	3.182037	0.775009	0.301683
C	4.278361	-0.994171	1.478816
C	4.067458	0.362111	1.287633
C	1.830314	2.679095	-0.149576
C	0.647653	2.207840	0.409163
C	1.825681	3.800699	-0.968035
C	-0.540911	2.867947	0.130103
C	0.630987	4.455471	-1.228384
C	-0.559065	3.989790	-0.686885
H	-2.143483	-1.288537	1.271220
H	-1.586422	-1.326483	-1.762963
H	-3.891162	-1.746025	-2.110544
H	-4.868305	-2.693169	-0.991898
H	-3.730441	-3.496932	-2.070924
H	-2.048548	-3.681416	1.302789
H	-2.448630	-4.640812	-0.121680
H	-3.728534	-3.978150	0.888930
H	-3.299020	0.286680	-1.129745
H	-3.951542	3.032311	0.823310
H	-5.466972	2.186047	0.606835
H	-4.326804	2.298471	-0.737975
H	-3.022977	1.395952	2.755380
H	-3.473248	-0.301376	2.603786
H	-4.711625	0.940393	2.721538
H	2.469491	-2.570341	-2.123731
H	2.081772	-3.519317	-0.692385
H	1.850541	0.188794	-1.276784
H	3.746633	-2.986729	0.890379
H	4.963969	-1.322804	2.248983
H	4.582539	1.094304	1.896577
H	0.638967	1.340910	1.057874
H	2.754194	4.160770	-1.393237
H	-1.461456	2.497700	0.562321
H	0.634648	5.330344	-1.865752
H	-1.491988	4.496572	-0.896110

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	1.334448
O1	C14	1.428142
O2	C10	1.207946
O3	C21	1.366238
O3	C18	1.365923
C4	C8	1.509031
C4	C5	1.497598
C4	C6	1.519853
C4	C7	1.509581
C5	H27	1.085067
C5	C6	1.518230
C5	C9	1.477274
C6	H28	1.084634
C6	C10	1.473214
C7	H31	1.091818
C7	H29	1.089518
C7	H30	1.092247
C8	H33	1.092067
C8	H34	1.092076
C8	H32	1.087585
C9	H35	1.086328
C9	C11	1.337068
C11	C13	1.499302
C11	C12	1.498892
C12	H37	1.093519
C12	H38	1.090242
C12	H36	1.093997
C13	H40	1.088300
C13	H39	1.093630
C13	H41	1.092282
C14	C15	1.503404
C14	H43	1.092311
C14	H42	1.090685
C15	C17	1.389748
C15	C16	1.390819
C16	H44	1.083691
C16	C18	1.388218
C17	H45	1.083009
C17	C19	1.387199
C18	C20	1.388003
C19	H46	1.082227
C19	C20	1.385833
C20	H47	1.082695
C21	C23	1.388486
C21	C22	1.390308
C22	C24	1.387912
C22	H48	1.082806
C23	C25	1.387012
C23	H49	1.082859
C24	C26	1.387923
C24	H50	1.082265
C25	C26	1.387913
C25	H51	1.082430
C26	H52	1.082104

Solvation input


CPCM Dielectric	-0.02540932Eh
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	-1117.87001593	Eh
Nuclear Repulsion	2311.02745838	Eh
Electronic Energy	-3428.89747431	Eh
One Electron Energy	-6111.69125995	Eh
Two Electron Energy	2682.79378564	Eh
Potential Energy	-2230.67918014	Eh
Kinetic Energy	1112.80916421	Eh
Virial Ratio	2.00454782
Dispersion correction	-0.026540617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.74404	28.92078	-0.82326
y	-3.95145	3.88658	-0.06487
z	2.31703	-3.04005	-0.72302
μ [Debye]			2.78988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87001593	Eh
Final Single Point Energy	-1117.89655655
CPCM Dielectric	-0.02540932	Eh
Nuclear Repulsion	2311.02745838	Eh
Dispersion correction	-0.026540617	Eh

Report data

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