Phenothrin_RR_CONF1175_octanol

Title:	Phenothrin_RR_CONF1175_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461689
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_CONF1175_octanol
O	-0.123062	-1.619687	0.290633
O	-1.163884	-3.181597	1.495768
O	2.385305	2.482798	-0.742375
C	-3.240525	-2.896503	-0.883863
C	-3.762949	-2.260082	0.368254
C	-2.382132	-1.898161	-0.121603
C	-3.771477	-2.421499	-2.213730
C	-2.907196	-4.367145	-0.866227
C	-4.830783	-1.229798	0.354205
C	-1.196368	-2.321341	0.647634
C	-6.111851	-1.448364	0.662960
C	-7.113704	-0.334380	0.658587
C	-6.658412	-2.791301	1.039206
C	1.102375	-1.876522	0.973810
C	2.140737	-0.932672	0.442832
C	1.813104	0.375737	0.104486
C	3.460651	-1.355784	0.336259
C	2.795675	1.238015	-0.356904
C	4.437216	-0.478925	-0.113931
C	4.115822	0.820170	-0.473002
C	3.167007	3.576086	-0.489424
C	3.232631	4.548119	-1.477623
C	3.824606	3.752236	0.721995
C	3.962290	5.705768	-1.249752
C	4.559212	4.909972	0.931354
C	4.633870	5.889842	-0.049551
H	-3.767275	-2.922732	1.228979
H	-2.277500	-0.932135	-0.604766
H	-3.949804	-1.346948	-2.236241
H	-4.717116	-2.916657	-2.444652
H	-3.070692	-2.657765	-3.016694
H	-3.779681	-4.942831	-1.181812
H	-2.618514	-4.730653	0.117514
H	-2.097058	-4.595392	-1.561868
H	-4.533911	-0.221657	0.078704
H	-7.928142	-0.538406	-0.041553
H	-6.666008	0.621166	0.385491
H	-7.576000	-0.218941	1.642605
H	-7.045223	-2.783651	2.061732
H	-5.925419	-3.592793	0.965377
H	-7.501072	-3.055362	0.395285
H	1.415466	-2.911623	0.820942
H	0.967459	-1.727052	2.048921
H	0.795780	0.737582	0.188099
H	3.726577	-2.372941	0.596586
H	5.461608	-0.815875	-0.204200
H	4.882414	1.487672	-0.845152
H	2.711669	4.398654	-2.415067
H	3.764452	3.001193	1.499797
H	4.010306	6.462939	-2.021677
H	5.071981	5.046312	1.874647
H	5.207992	6.790504	0.122376

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	1.426321
O1	C10	1.331072
O2	C10	1.208481
O3	C21	1.367597
O3	C18	1.366190
C4	C7	1.508670
C4	C8	1.508047
C4	C5	1.498585
C4	C6	1.521370
C5	C6	1.509173
C5	C9	1.483898
C5	H27	1.086265
C6	H28	1.085173
C6	C10	1.475413
C7	H29	1.089480
C7	H31	1.091637
C7	H30	1.092126
C8	H33	1.087760
C8	H34	1.091942
C8	H32	1.091897
C9	H35	1.086454
C9	C11	1.335753
C11	C12	1.498229
C11	C13	1.497922
C12	H37	1.089991
C12	H38	1.093314
C12	H36	1.093221
C13	H40	1.088632
C13	H39	1.093271
C13	H41	1.092904
C14	H42	1.092167
C14	H43	1.093804
C14	C15	1.500329
C15	C17	1.390163
C15	C16	1.390595
C16	H44	1.082992
C16	C18	1.386308
C17	H45	1.083095
C17	C19	1.387527
C18	C20	1.389554
C19	C20	1.385595
C19	H46	1.082157
C20	H47	1.082459
C21	C22	1.387693
C21	C23	1.389605
C22	C24	1.387256
C22	H48	1.082840
C23	C25	1.387022
C23	H49	1.082894
C24	C26	1.387583
C24	H50	1.082350
C25	C26	1.388486
C25	H51	1.082276
C26	H52	1.081835

Solvation input


CPCM Dielectric	-0.02463697Eh
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	-1117.87022285	Eh
Nuclear Repulsion	2118.50500527	Eh
Electronic Energy	-3236.37522812	Eh
One Electron Energy	-5726.35550738	Eh
Two Electron Energy	2489.98027926	Eh
Potential Energy	-2230.68954153	Eh
Kinetic Energy	1112.81931867	Eh
Virial Ratio	2.00453884
Dispersion correction	-0.022264647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.02857	33.26763	0.23906
y	-13.75870	14.23223	0.47354
z	-2.47670	2.04099	-0.43571
μ [Debye]			1.74484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.87022285	Eh
Final Single Point Energy	-1117.8924875
CPCM Dielectric	-0.02463697	Eh
Nuclear Repulsion	2118.50500527	Eh
Dispersion correction	-0.022264647	Eh

Report data

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