Phenothrin_RR_CONF94_octanol

Title:	Phenothrin_RR_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417284
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_CONF94_octanol
O	0.124652	-2.183073	-0.093934
O	-0.590515	-0.846389	-1.745104
O	3.336212	1.652995	1.031017
C	-2.371216	0.234356	0.648599
C	-3.197139	-0.552812	-0.309843
C	-1.915527	-1.156778	0.225333
C	-2.811615	0.347593	2.087739
C	-1.640796	1.458368	0.152277
C	-4.506414	-1.149623	0.063670
C	-0.757097	-1.353131	-0.661069
C	-5.013093	-2.264900	-0.468244
C	-6.352473	-2.791612	-0.053383
C	-4.302300	-3.077076	-1.506213
C	1.336029	-2.495992	-0.771384
C	2.493921	-1.667664	-0.282761
C	2.329107	-0.359843	0.159545
C	3.767723	-2.227451	-0.309594
C	3.439398	0.381533	0.544641
C	4.866096	-1.480207	0.087237
C	4.712539	-0.169456	0.510040
C	2.389292	2.519201	0.557013
C	2.088507	2.628179	-0.795883
C	1.779897	3.351072	1.486363
C	1.163010	3.575691	-1.209111
C	0.866341	4.302949	1.056517
C	0.549914	4.416962	-0.289984
H	-3.120796	-0.218645	-1.342158
H	-2.024488	-1.917033	0.990700
H	-3.515822	1.172636	2.215270
H	-1.953386	0.545609	2.733079
H	-3.292746	-0.560014	2.452891
H	-1.395795	1.410551	-0.906660
H	-0.714295	1.616952	0.709087
H	-2.265192	2.342080	0.300278
H	-5.094474	-0.618197	0.806964
H	-6.267504	-3.806794	0.343883
H	-7.033945	-2.851556	-0.906223
H	-6.822003	-2.170240	0.709274
H	-4.908633	-3.160248	-2.412242
H	-4.138750	-4.099007	-1.153399
H	-3.335934	-2.663916	-1.790631
H	1.219598	-2.383082	-1.851585
H	1.525527	-3.551234	-0.572956
H	1.347474	0.093471	0.212986
H	3.900565	-3.251649	-0.636777
H	5.853816	-1.922267	0.068946
H	5.566903	0.418256	0.821234
H	2.569806	1.988939	-1.525517
H	2.027276	3.257319	2.536500
H	0.927369	3.659476	-2.262330
H	0.397269	4.954056	1.782973
H	-0.166431	5.156929	-0.621740

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	1.422776
O1	C10	1.337134
O2	C10	1.208168
O3	C18	1.365220
O3	C21	1.368083
C4	C5	1.490098
C4	C8	1.509322
C4	C7	1.509271
C4	C6	1.523831
C5	H27	1.087736
C5	C9	1.486572
C5	C6	1.514502
C6	H28	1.084272
C6	C10	1.471809
C7	H31	1.090217
C7	H30	1.091893
C7	H29	1.092185
C8	H33	1.092516
C8	H34	1.092118
C8	H32	1.087961
C9	C11	1.335477
C9	H35	1.086607
C11	C12	1.497823
C11	C13	1.497410
C12	H38	1.090049
C12	H36	1.093451
C12	H37	1.093313
C13	H40	1.093421
C13	H39	1.093364
C13	H41	1.088787
C14	C15	1.505189
C14	H42	1.092309
C14	H43	1.090330
C15	C17	1.391637
C15	C16	1.390393
C16	C18	1.389490
C16	H44	1.082568
C17	H45	1.083364
C17	C19	1.386460
C18	C20	1.387687
C19	C20	1.385789
C19	H46	1.082286
C20	H47	1.082675
C21	C22	1.390207
C21	C23	1.388187
C22	H48	1.082886
C22	C24	1.387473
C23	H49	1.082947
C23	C25	1.387596
C24	H50	1.082505
C24	C26	1.388675
C25	H51	1.082454
C25	C26	1.387872
C26	H52	1.082018

Solvation input


CPCM Dielectric	-0.02392753Eh
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	-1117.86880839	Eh
Nuclear Repulsion	2294.10738305	Eh
Electronic Energy	-3411.97619144	Eh
One Electron Energy	-6077.85577416	Eh
Two Electron Energy	2665.87958272	Eh
Potential Energy	-2230.66071962	Eh
Kinetic Energy	1112.79191123	Eh
Virial Ratio	2.00456231
Dispersion correction	-0.027105731	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.90712	28.37700	-0.53012
y	-6.24419	5.59714	-0.64704
z	0.72683	-0.33042	0.39640
μ [Debye]			2.35282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1117.86880839	Eh
Final Single Point Energy	-1117.89591412
CPCM Dielectric	-0.02392753	Eh
Nuclear Repulsion	2294.10738305	Eh
Dispersion correction	-0.027105731	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License