Bioresmethrin_CONF120_octanol

Title:	Bioresmethrin_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454454
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_CONF120_octanol
O	-1.713231	1.809092	0.119078
O	-2.429517	0.376267	-1.439511
O	1.953636	-0.169196	-1.458118
C	-4.935013	0.130572	0.422695
C	-4.004624	-0.995914	0.705295
C	-3.472267	0.429888	0.715067
C	-5.494678	0.291197	-0.969890
C	-5.898920	0.570788	1.498603
C	-4.044007	-1.785113	1.961270
C	-2.514763	0.840805	-0.326123
C	-2.982064	-2.399921	2.488917
C	-3.093829	-3.236632	3.725169
C	-1.617541	-2.321956	1.866832
C	-0.678087	2.275996	-0.758898
C	0.482544	1.347465	-0.785689
C	1.461521	1.153926	0.244042
C	0.836690	0.509387	-1.786962
C	2.331095	0.225990	-0.219121
C	3.574435	-0.371659	0.333113
C	4.783616	-0.026110	-0.502976
C	5.236630	-0.896267	-1.489513
C	5.441868	1.188051	-0.325478
C	6.326790	-0.562060	-2.282564
C	6.533233	1.523646	-1.114264
C	6.978724	0.648806	-2.096844
H	-3.695840	-1.554160	-0.176080
H	-3.282507	0.859229	1.692351
H	-5.664590	1.343100	-1.208743
H	-4.853939	-0.130211	-1.740842
H	-6.458751	-0.217568	-1.034846
H	-6.204861	1.606172	1.336335
H	-6.801625	-0.043833	1.483556
H	-5.471677	0.508938	2.499695
H	-5.008143	-1.895594	2.449654
H	-2.458320	-2.843807	4.523392
H	-2.753736	-4.259016	3.538008
H	-4.116212	-3.285589	4.100222
H	-1.502744	-3.068389	1.075464
H	-0.834004	-2.517961	2.600331
H	-1.415548	-1.348457	1.417004
H	-0.388035	3.241570	-0.346190
H	-1.070715	2.447600	-1.762129
H	1.511419	1.656818	1.197541
H	0.408881	0.304216	-2.756128
H	3.470204	-1.458311	0.402327
H	3.698489	-0.001352	1.351820
H	4.736835	-1.846581	-1.636817
H	5.098767	1.877220	0.437921
H	6.667939	-1.250683	-3.045341
H	7.038095	2.469225	-0.961053
H	7.829988	0.909435	-2.712828

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	1.333506
O1	C14	1.435397
O2	C10	1.209419
O3	C17	1.347658
O3	C18	1.354164
C4	C6	1.521413
C4	C7	1.509410
C4	C8	1.510127
C4	C5	1.488105
C5	H26	1.088029
C5	C9	1.483866
C5	C6	1.521976
C6	H27	1.084171
C6	C10	1.473005
C7	H29	1.087427
C7	H28	1.091980
C7	H30	1.092016
C8	H33	1.090205
C8	H31	1.091765
C8	H32	1.092182
C9	H34	1.086408
C9	C11	1.335711
C11	C12	1.496962
C11	C13	1.501663
C12	H37	1.090105
C12	H35	1.093317
C12	H36	1.093600
C13	H40	1.091259
C13	H38	1.093894
C13	H39	1.091040
C14	H41	1.089399
C14	H42	1.090907
C14	C15	1.486591
C15	C17	1.352901
C15	C16	1.433945
C16	H43	1.079143
C16	C18	1.353419
C17	H44	1.079073
C18	C19	1.485948
C19	C20	1.510155
C19	H45	1.093831
C19	H46	1.091000
C20	C21	1.391276
C20	C22	1.392476
C21	C23	1.388911
C21	H47	1.083785
C22	H48	1.084182
C22	C24	1.387763
C23	H49	1.082780
C23	C25	1.387698
C24	C25	1.388982
C24	H50	1.082811
C25	H51	1.082596

Solvation input


CPCM Dielectric	-0.02474984Eh
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	-1079.75318425	Eh
Nuclear Repulsion	2074.42293406	Eh
Electronic Energy	-3154.17611830	Eh
One Electron Energy	-5588.23443036	Eh
Two Electron Energy	2434.05831206	Eh
Potential Energy	-2154.61474706	Eh
Kinetic Energy	1074.86156282	Eh
Virial Ratio	2.00455093
Dispersion correction	-0.022947435	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.68156	20.80055	0.11899
y	-8.38794	8.69298	0.30504
z	13.05074	-11.88126	1.16948
μ [Debye]			3.08689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75318425	Eh
Final Single Point Energy	-1079.77613168
CPCM Dielectric	-0.02474984	Eh
Nuclear Repulsion	2074.42293406	Eh
Dispersion correction	-0.022947435	Eh

Report data

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