Phenothrin_RR_CONF45_octanol

Title:	Phenothrin_RR_CONF45_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417367
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_CONF45_octanol
O	0.676107	-2.078718	-1.522657
O	0.117038	-2.942696	0.459410
O	2.655166	2.192221	0.512235
C	-2.817074	-2.515219	-0.568550
C	-2.417123	-1.385005	0.324065
C	-1.519882	-1.780760	-0.847031
C	-3.904201	-2.312952	-1.597495
C	-2.802964	-3.914918	-0.003766
C	-3.091447	-0.073521	0.332687
C	-0.192312	-2.341547	-0.541913
C	-3.047868	0.829472	1.319712
C	-3.821111	2.110780	1.223627
C	-2.257329	0.679625	2.584370
C	2.055960	-2.351616	-1.263716
C	2.604828	-1.406284	-0.230844
C	2.381644	-0.040461	-0.379951
C	3.304547	-1.877748	0.871193
C	2.827386	0.841022	0.593823
C	3.779180	-0.982438	1.820651
C	3.532836	0.374477	1.697690
C	1.599702	2.738846	-0.166231
C	0.307475	2.232647	-0.079012
C	1.862030	3.880992	-0.910644
C	-0.715803	2.871675	-0.764200
C	0.824563	4.520660	-1.573397
C	-0.466084	4.015036	-1.511325
H	-2.023658	-1.708682	1.281303
H	-1.540056	-1.123090	-1.708924
H	-3.839439	-3.082444	-2.369042
H	-3.845030	-1.348250	-2.100020
H	-4.891367	-2.389857	-1.137571
H	-3.795967	-4.165114	0.374260
H	-2.102386	-4.039196	0.818109
H	-2.552675	-4.646961	-0.774406
H	-3.685082	0.170797	-0.543398
H	-4.372854	2.193995	0.287215
H	-3.161469	2.978349	1.307207
H	-4.540295	2.193138	2.043605
H	-1.624844	-0.205356	2.609544
H	-2.918933	0.642106	3.454061
H	-1.610638	1.548438	2.730569
H	2.548241	-2.208647	-2.225562
H	2.203103	-3.390984	-0.965270
H	1.851972	0.324982	-1.251275
H	3.470104	-2.940770	0.993863
H	4.325077	-1.347124	2.681159
H	3.882699	1.072241	2.448306
H	0.092261	1.348881	0.509268
H	2.872544	4.266900	-0.963622
H	-1.717845	2.466768	-0.708309
H	1.032549	5.413476	-2.148882
H	-1.272471	4.507945	-2.038213

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	1.336072
O1	C14	1.430216
O2	C10	1.208191
O3	C18	1.364571
O3	C21	1.368619
C4	C5	1.494693
C4	C8	1.509416
C4	C6	1.516472
C4	C7	1.510458
C5	H27	1.084383
C5	C6	1.527458
C5	C9	1.474713
C6	H28	1.084341
C6	C10	1.473099
C7	H29	1.091603
C7	H30	1.089350
C7	H31	1.091761
C8	H34	1.091979
C8	H32	1.091584
C8	H33	1.087075
C9	H35	1.086103
C9	C11	1.338474
C11	C13	1.498922
C11	C12	1.499629
C12	H37	1.093064
C12	H36	1.090052
C12	H38	1.093788
C13	H39	1.088054
C13	H40	1.093385
C13	H41	1.092895
C14	C15	1.503906
C14	H43	1.091333
C14	H42	1.089921
C15	C17	1.387938
C15	C16	1.391947
C16	H44	1.083193
C16	C18	1.387059
C17	H45	1.082808
C17	C19	1.388642
C18	C20	1.390628
C19	H46	1.082346
C19	C20	1.384566
C20	H47	1.082914
C21	C22	1.390574
C21	C23	1.388331
C22	C24	1.387421
C22	H48	1.083251
C23	H49	1.082991
C23	C25	1.387355
C24	C26	1.388463
C24	H50	1.082202
C25	H51	1.082387
C25	C26	1.387544
C26	H52	1.082049

Solvation input


CPCM Dielectric	-0.02425278Eh
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	-1117.86913619	Eh
Nuclear Repulsion	2340.57230429	Eh
Electronic Energy	-3458.44144048	Eh
One Electron Energy	-6170.65746029	Eh
Two Electron Energy	2712.21601981	Eh
Potential Energy	-2230.67777365	Eh
Kinetic Energy	1112.80863746	Eh
Virial Ratio	2.00454750
Dispersion correction	-0.027619862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.76434	25.07161	-0.69273
y	-3.34035	3.68761	0.34726
z	2.59035	-3.36464	-0.77429
μ [Debye]			2.78438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86913619	Eh
Final Single Point Energy	-1117.89675605
CPCM Dielectric	-0.02425278	Eh
Nuclear Repulsion	2340.57230429	Eh
Dispersion correction	-0.027619862	Eh

Report data

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