Bioresmethrin_CONF214_octanol

Title:	Bioresmethrin_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454496
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_CONF214_octanol
O	-1.159126	1.356548	1.295636
O	-2.208565	1.865340	-0.609412
O	1.898533	2.937581	-1.377534
C	-1.293434	-1.520232	0.069006
C	-2.144935	-1.359729	1.283287
C	-2.287246	-0.368083	0.143764
C	0.191249	-1.267096	0.180300
C	-1.628195	-2.591472	-0.940819
C	-3.267930	-2.275161	1.610531
C	-1.887753	1.049691	0.224644
C	-4.287446	-1.955044	2.411792
C	-5.364035	-2.941502	2.744698
C	-4.425667	-0.608351	3.054951
C	-0.537344	2.653511	1.334370
C	0.638754	2.677205	0.426897
C	1.882600	1.996513	0.623161
C	0.712173	3.227791	-0.807538
C	2.604631	2.178376	-0.506962
C	3.894499	1.602078	-0.975865
C	3.687157	0.180583	-1.446073
C	4.050922	-0.891460	-0.637248
C	3.061350	-0.079233	-2.663550
C	3.793873	-2.198036	-1.032858
C	2.801641	-1.383355	-3.059906
C	3.164843	-2.447767	-2.244118
H	-1.618001	-0.965515	2.147508
H	-3.158035	-0.497101	-0.489792
H	0.591834	-0.851646	-0.746969
H	0.450288	-0.593012	0.993185
H	0.708757	-2.210138	0.367931
H	-2.701390	-2.732725	-1.069770
H	-1.212070	-2.335810	-1.917474
H	-1.198014	-3.550569	-0.643964
H	-3.232251	-3.276350	1.190478
H	-6.341645	-2.582260	2.412112
H	-5.442345	-3.088864	3.825339
H	-5.188297	-3.914423	2.285281
H	-4.140795	-0.650897	4.110384
H	-5.463373	-0.268036	3.029433
H	-3.811463	0.157264	2.581779
H	-0.239630	2.782040	2.373917
H	-1.254651	3.437282	1.089390
H	2.183981	1.424845	1.487629
H	0.028229	3.832431	-1.382547
H	4.616315	1.620469	-0.157906
H	4.307519	2.217239	-1.778421
H	4.538277	-0.703899	0.312590
H	2.771418	0.743883	-3.306593
H	4.084188	-3.020901	-0.391801
H	2.313774	-1.569335	-4.008507
H	2.960943	-3.465080	-2.552956

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	1.438828
O1	C10	1.331196
O2	C10	1.209898
O3	C17	1.347801
O3	C18	1.353832
C4	C5	1.491742
C4	C8	1.509757
C4	C6	1.523384
C4	C7	1.510214
C5	C6	1.517276
C5	H26	1.086251
C5	C9	1.485336
C6	C10	1.475201
C6	H27	1.084579
C7	H30	1.091947
C7	H29	1.087324
C7	H28	1.092197
C8	H31	1.090105
C8	H32	1.091961
C8	H33	1.092266
C9	C11	1.335630
C9	H34	1.086323
C11	C12	1.497655
C11	C13	1.498780
C12	H37	1.090194
C12	H35	1.093339
C12	H36	1.093450
C13	H38	1.094030
C13	H39	1.092382
C13	H40	1.089635
C14	H41	1.088950
C14	H42	1.090340
C14	C15	1.485690
C15	C17	1.353649
C15	C16	1.431438
C16	H43	1.079324
C16	C18	1.353359
C17	H44	1.078890
C18	C19	1.488539
C19	C20	1.511534
C19	H46	1.092293
C19	H45	1.091061
C20	C22	1.393337
C20	C21	1.391330
C21	H47	1.083922
C21	C23	1.389144
C22	H48	1.084013
C22	C24	1.387545
C23	C25	1.387514
C23	H49	1.082748
C24	H50	1.082796
C24	C25	1.389388
C25	H51	1.082535

Solvation input


CPCM Dielectric	-0.02528711Eh
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	-1079.74897245	Eh
Nuclear Repulsion	2190.60571687	Eh
Electronic Energy	-3270.35468932	Eh
One Electron Energy	-5820.46595302	Eh
Two Electron Energy	2550.11126369	Eh
Potential Energy	-2154.61473086	Eh
Kinetic Energy	1074.86575841	Eh
Virial Ratio	2.00454309
Dispersion correction	-0.027300612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.60552	15.24830	0.64279
y	-18.90341	18.10909	-0.79432
z	9.41483	-8.31501	1.09982
μ [Debye]			3.81586

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74897245	Eh
Final Single Point Energy	-1079.77627306
CPCM Dielectric	-0.02528711	Eh
Nuclear Repulsion	2190.60571687	Eh
Dispersion correction	-0.027300612	Eh

Report data

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