Bioresmethrin_CONF192_octanol

Title:	Bioresmethrin_CONF192_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454486
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF192_octanol
O	-1.489715	0.928678	-0.747841
O	-1.508956	1.083415	1.482256
O	2.476356	-0.377405	-0.313941
C	-3.098001	-1.622416	1.220121
C	-4.052596	-0.500080	1.493044
C	-3.050267	-0.369224	0.361532
C	-2.012477	-1.902068	2.230369
C	-3.592771	-2.871523	0.531001
C	-5.490743	-0.577835	1.169055
C	-1.951643	0.608269	0.464358
C	-6.507554	-0.243720	1.970712
C	-7.925475	-0.367843	1.498464
C	-6.364295	0.270832	3.370975
C	-0.398497	1.842234	-0.826619
C	0.902352	1.165422	-0.565427
C	2.152954	1.809142	-0.299489
C	1.163793	-0.161745	-0.565307
C	3.071017	0.823681	-0.155380
C	4.535651	0.836440	0.097137
C	5.317574	0.378696	-1.111160
C	5.647215	1.281380	-2.118848
C	5.686508	-0.954845	-1.258129
C	6.335439	0.862093	-3.248494
C	6.373352	-1.378105	-2.388751
C	6.699804	-0.471088	-3.387148
H	-3.800228	0.085041	2.370900
H	-3.443767	-0.494142	-0.641493
H	-1.741691	-1.032568	2.825038
H	-2.351180	-2.675823	2.922560
H	-1.107439	-2.272811	1.743781
H	-4.300784	-2.666328	-0.271083
H	-2.756769	-3.421729	0.094427
H	-4.084858	-3.534193	1.246299
H	-5.734203	-0.940932	0.174535
H	-8.486784	-1.070046	2.121127
H	-7.989331	-0.711014	0.465730
H	-8.448305	0.589951	1.567967
H	-6.931330	-0.354109	4.065976
H	-6.779848	1.278396	3.457083
H	-5.336658	0.305776	3.727297
H	-0.541787	2.687840	-0.150497
H	-0.430942	2.234548	-1.844204
H	2.337315	2.869565	-0.223327
H	0.551645	-1.038345	-0.709559
H	4.773182	0.204306	0.957208
H	4.819385	1.854974	0.365727
H	5.363856	2.323003	-2.018470
H	5.441235	-1.668765	-0.480583
H	6.588837	1.577365	-4.020810
H	6.655306	-2.418797	-2.487861
H	7.237693	-0.799792	-4.267283

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	1.425324
O1	C10	1.336213
O2	C10	1.207415
O3	C18	1.349582
O3	C17	1.353704
C4	C5	1.498458
C4	C7	1.509029
C4	C8	1.509951
C4	C6	1.519850
C5	C6	1.517269
C5	H26	1.084752
C5	C9	1.476239
C6	C10	1.474124
C6	H27	1.084669
C7	H29	1.092037
C7	H28	1.087652
C7	H30	1.092388
C8	H31	1.089370
C8	H32	1.091890
C8	H33	1.092214
C9	H34	1.086362
C9	C11	1.337233
C11	C13	1.498674
C11	C12	1.499642
C12	H37	1.093413
C12	H35	1.093557
C12	H36	1.090130
C13	H40	1.088221
C13	H39	1.093290
C13	H38	1.093209
C14	C15	1.489464
C14	H42	1.091074
C14	H41	1.092118
C15	C16	1.431469
C15	C17	1.352673
C16	C18	1.354526
C16	H43	1.079021
C17	H44	1.078870
C18	C19	1.486298
C19	H46	1.090897
C19	H45	1.093497
C19	C20	1.510270
C20	C22	1.391418
C20	C21	1.392457
C21	C23	1.387643
C21	H47	1.084134
C22	C24	1.388960
C22	H48	1.083706
C23	H49	1.082726
C23	C25	1.389013
C24	H50	1.082756
C24	C25	1.387821
C25	H51	1.082593

Solvation input


CPCM Dielectric	-0.02737963Eh
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	-1079.75448068	Eh
Nuclear Repulsion	2028.62599799	Eh
Electronic Energy	-3108.38047867	Eh
One Electron Energy	-5496.49278884	Eh
Two Electron Energy	2388.11231018	Eh
Potential Energy	-2154.60569946	Eh
Kinetic Energy	1074.85121878	Eh
Virial Ratio	2.00456181
Dispersion correction	-0.021907021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.78116	28.38476	-0.39640
y	-8.39190	8.31387	-0.07803
z	10.34806	-10.88309	-0.53503
μ [Debye]			1.70410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75448068	Eh
Final Single Point Energy	-1079.7763877
CPCM Dielectric	-0.02737963	Eh
Nuclear Repulsion	2028.62599799	Eh
Dispersion correction	-0.021907021	Eh

Report data

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