Bioresmethrin_CONF126_octanol

Title:	Bioresmethrin_CONF126_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454456
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_CONF126_octanol
O	-1.341208	1.545880	0.122852
O	-1.207649	0.374123	2.022255
O	2.783249	-0.115872	0.082369
C	-3.343166	-1.389688	0.504154
C	-4.009022	-0.568424	1.565517
C	-3.097526	0.110989	0.574420
C	-2.271994	-2.369424	0.912108
C	-4.163522	-1.857737	-0.671918
C	-5.464512	-0.270134	1.542728
C	-1.798706	0.661371	1.007488
C	-6.399367	-1.004050	2.151959
C	-7.847492	-0.623263	2.101965
C	-6.095705	-2.253497	2.919861
C	-0.067905	2.158621	0.377331
C	1.058317	1.273070	-0.018040
C	1.513935	0.993653	-1.348157
C	1.868583	0.564001	0.801748
C	2.562881	0.147103	-1.227619
C	3.495812	-0.463008	-2.211337
C	4.885524	0.117613	-2.094679
C	5.809332	-0.418467	-1.201535
C	5.248805	1.231219	-2.846988
C	7.068869	0.148688	-1.061202
C	6.508518	1.798103	-2.711561
C	7.422424	1.259456	-1.815639
H	-3.575876	-0.694789	2.554287
H	-3.582930	0.681731	-0.210620
H	-1.764348	-2.091919	1.833327
H	-2.720057	-3.352420	1.072718
H	-1.516380	-2.479716	0.131163
H	-4.706878	-2.771785	-0.421469
H	-4.895426	-1.117429	-0.993787
H	-3.520869	-2.080261	-1.526066
H	-5.778509	0.613393	0.993663
H	-8.245931	-0.459263	3.106864
H	-8.449104	-1.421864	1.659569
H	-8.015463	0.284551	1.522223
H	-6.633715	-3.104939	2.494172
H	-6.432448	-2.166619	3.956459
H	-5.036346	-2.505658	2.932969
H	0.013055	2.460045	1.422457
H	-0.075689	3.063052	-0.229534
H	1.113693	1.387255	-2.269644
H	1.913553	0.455107	1.874229
H	3.095041	-0.282221	-3.209432
H	3.529512	-1.547604	-2.074824
H	5.545437	-1.289161	-0.612487
H	4.540014	1.658534	-3.547227
H	7.775670	-0.278896	-0.361077
H	6.777149	2.661022	-3.307967
H	8.404534	1.701787	-1.707319

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	1.435797
O1	C10	1.332007
O2	C10	1.208971
O3	C17	1.347719
O3	C18	1.354174
C4	C6	1.522271
C4	C5	1.498109
C4	C8	1.508376
C4	C7	1.507885
C5	C9	1.485916
C5	H26	1.086853
C5	C6	1.508211
C6	H27	1.085196
C6	C10	1.475602
C7	H29	1.092171
C7	H30	1.092242
C7	H28	1.087823
C8	H33	1.091828
C8	H31	1.092449
C8	H32	1.089651
C9	C11	1.335571
C9	H34	1.086594
C11	C12	1.498187
C11	C13	1.497665
C12	H35	1.093376
C12	H37	1.090157
C12	H36	1.093350
C13	H40	1.089036
C13	H39	1.093380
C13	H38	1.093444
C14	H41	1.090733
C14	H42	1.089193
C14	C15	1.486235
C15	C17	1.353278
C15	C16	1.433483
C16	H43	1.079006
C16	C18	1.353316
C17	H44	1.078933
C18	C19	1.486707
C19	H46	1.093673
C19	H45	1.090640
C19	C20	1.510639
C20	C21	1.392304
C20	C22	1.392142
C21	C23	1.388449
C21	H47	1.083848
C22	C24	1.388011
C22	H48	1.084121
C23	H49	1.082853
C23	C25	1.388518
C24	H50	1.082817
C24	C25	1.388539
C25	H51	1.082557

Solvation input


CPCM Dielectric	-0.02513396Eh
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	-1079.75432331	Eh
Nuclear Repulsion	2032.43636634	Eh
Electronic Energy	-3112.19068965	Eh
One Electron Energy	-5504.23992767	Eh
Two Electron Energy	2392.04923802	Eh
Potential Energy	-2154.61669170	Eh
Kinetic Energy	1074.86236838	Eh
Virial Ratio	2.00455124
Dispersion correction	-0.022522541	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.67082	30.04268	-0.62815
y	-12.37523	12.34382	-0.03141
z	4.24267	-5.25129	-1.00862
μ [Debye]			3.02128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75432331	Eh
Final Single Point Energy	-1079.77684585
CPCM Dielectric	-0.02513396	Eh
Nuclear Repulsion	2032.43636634	Eh
Dispersion correction	-0.022522541	Eh

Report data

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