Phenothrin_RR_CONF207_octanol

Title:	Phenothrin_RR_CONF207_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/410620
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_CONF207_octanol
O	-0.113516	-1.944798	-1.471916
O	-0.721999	0.044762	-0.654771
O	3.872907	1.792851	0.453126
C	-2.263142	-1.866184	1.353033
C	-3.205938	-1.172814	0.430160
C	-2.014306	-1.904844	-0.150017
C	-2.668960	-3.182765	1.969847
C	-1.372939	-1.041353	2.249519
C	-4.583505	-1.671806	0.179338
C	-0.909536	-1.144878	-0.760424
C	-5.244233	-1.543814	-0.974100
C	-6.641375	-2.059483	-1.136055
C	-4.659168	-0.892580	-2.188837
C	1.062066	-1.369072	-2.053965
C	2.090421	-1.062515	-1.002320
C	2.508016	0.243921	-0.792392
C	2.606180	-2.088607	-0.213809
C	3.417160	0.524761	0.220042
C	3.528675	-1.799844	0.778789
C	3.931116	-0.491612	1.010348
C	3.011692	2.853950	0.457030
C	3.547942	4.084255	0.097937
C	1.680452	2.750774	0.845413
C	2.746098	5.215212	0.122807
C	0.887539	3.889999	0.851063
C	1.410346	5.124170	0.490447
H	-3.099101	-0.090466	0.412439
H	-2.212448	-2.863875	-0.616123
H	-3.265997	-3.797510	1.295928
H	-3.253711	-3.019958	2.877954
H	-1.786534	-3.762481	2.247928
H	-0.418574	-1.542074	2.426675
H	-1.855088	-0.904239	3.219638
H	-1.164168	-0.050272	1.851475
H	-5.089303	-2.151764	1.012821
H	-7.010931	-2.540357	-0.230177
H	-6.697719	-2.787100	-1.950277
H	-7.332143	-1.252986	-1.396132
H	-5.301599	-0.079665	-2.537680
H	-4.592984	-1.605245	-3.015866
H	-3.664726	-0.481377	-2.022703
H	0.811441	-0.482213	-2.638893
H	1.424250	-2.131217	-2.743405
H	2.110040	1.039842	-1.410541
H	2.291286	-3.112270	-0.376998
H	3.933528	-2.596839	1.388941
H	4.639908	-0.261413	1.795818
H	4.588635	4.151996	-0.194249
H	1.254158	1.800098	1.139219
H	3.170592	6.171335	-0.155314
H	-0.150792	3.805317	1.144940
H	0.783998	6.006344	0.499428

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	1.432562
O1	C10	1.334069
O2	C10	1.208957
O3	C18	1.367511
O3	C21	1.366615
C4	C7	1.509481
C4	C6	1.523999
C4	C8	1.508806
C4	C5	1.490410
C5	H27	1.087752
C5	C9	1.486471
C5	C6	1.514087
C6	H28	1.084553
C6	C10	1.473317
C7	H31	1.091822
C7	H30	1.092290
C7	H29	1.090198
C8	H34	1.088240
C8	H32	1.092208
C8	H33	1.091970
C9	C11	1.335426
C9	H35	1.086685
C11	C13	1.497329
C11	C12	1.498049
C12	H36	1.090150
C12	H37	1.093416
C12	H38	1.093269
C13	H41	1.088854
C13	H39	1.093270
C13	H40	1.093732
C14	H43	1.089665
C14	H42	1.091546
C14	C15	1.502481
C15	C16	1.387527
C15	C17	1.393062
C16	C18	1.389401
C16	H44	1.083505
C17	H45	1.083363
C17	C19	1.385508
C18	C20	1.386271
C19	C20	1.388182
C19	H46	1.082309
C20	H47	1.082747
C21	C23	1.390571
C21	C22	1.389303
C22	H48	1.083053
C22	C24	1.386592
C23	H49	1.082513
C23	C25	1.388012
C24	H50	1.082459
C24	C26	1.388410
C25	H51	1.082435
C25	C26	1.388002
C26	H52	1.081954

Solvation input


CPCM Dielectric	-0.02356051Eh
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	-1117.86874072	Eh
Nuclear Repulsion	2256.11703262	Eh
Electronic Energy	-3373.98577334	Eh
One Electron Energy	-6002.19308928	Eh
Two Electron Energy	2628.20731594	Eh
Potential Energy	-2230.67439673	Eh
Kinetic Energy	1112.80565602	Eh
Virial Ratio	2.00454984
Dispersion correction	-0.025251333	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.06791	29.38111	-0.68681
y	-11.93217	10.85398	-1.07819
z	2.10560	-2.33153	-0.22593
μ [Debye]			3.29968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86874072	Eh
Final Single Point Energy	-1117.89399205
CPCM Dielectric	-0.02356051	Eh
Nuclear Repulsion	2256.11703262	Eh
Dispersion correction	-0.025251333	Eh

Report data

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