Resmethrin_RS_CONF530_octanol

Title:	Resmethrin_RS_CONF530_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408967
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Resmethrin_RS_CONF530_octanol
O	2.300241	2.141848	-0.326355
O	1.897023	0.648616	1.286773
O	-2.192843	2.527010	0.482310
C	4.354842	-0.856460	0.034848
C	3.147809	-1.414687	-0.634884
C	3.338343	0.102368	-0.558880
C	4.529647	-0.974923	1.528088
C	5.662117	-0.929914	-0.718256
C	2.087292	-2.144129	0.101886
C	2.445907	0.944739	0.252815
C	0.865469	-2.399976	-0.373210
C	-0.105298	-3.246615	0.389976
C	0.363663	-1.884397	-1.685563
C	1.423352	3.090190	0.277668
C	-0.006618	2.693162	0.139006
C	-0.585757	1.901150	-0.903326
C	-1.032259	3.038442	0.949545
C	-1.911695	1.825191	-0.637932
C	-3.024992	1.100372	-1.294734
C	-3.646089	0.006970	-0.452144
C	-2.984583	-0.566856	0.629948
C	-4.912734	-0.469565	-0.785408
C	-3.578243	-1.587886	1.362432
C	-5.502070	-1.495949	-0.062752
C	-4.836805	-2.058121	1.019223
H	3.314801	-1.778646	-1.645070
H	3.643511	0.568942	-1.488144
H	5.015491	-1.923634	1.766438
H	5.174603	-0.176303	1.900286
H	3.599911	-0.933317	2.088709
H	6.334151	-0.123162	-0.418657
H	6.169527	-1.875842	-0.516599
H	5.516251	-0.857085	-1.797009
H	2.351971	-2.548627	1.074142
H	-1.028500	-2.700529	0.598368
H	0.305276	-3.591352	1.339258
H	-0.395783	-4.127077	-0.190324
H	0.133662	-2.708129	-2.367147
H	1.067634	-1.222277	-2.187049
H	-0.571272	-1.334600	-1.545130
H	1.622060	4.016248	-0.263198
H	1.685638	3.259734	1.324772
H	-0.077965	1.432631	-1.732111
H	-1.085285	3.624732	1.853836
H	-2.635410	0.668483	-2.220094
H	-3.806941	1.802456	-1.599997
H	-1.996142	-0.224806	0.913831
H	-5.443924	-0.032612	-1.623374
H	-3.051008	-2.014710	2.206390
H	-6.485107	-1.854057	-0.341469
H	-5.296903	-2.853968	1.590790

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	1.337807
O1	C14	1.425879
O2	C10	1.207490
O3	C18	1.351494
O3	C17	1.351601
C4	C8	1.510473
C4	C6	1.518267
C4	C5	1.488989
C4	C7	1.508097
C5	C9	1.483109
C5	H26	1.086659
C5	C6	1.530861
C6	H27	1.083674
C6	C10	1.471353
C7	H30	1.086479
C7	H28	1.092203
C7	H29	1.091922
C8	H31	1.091897
C8	H33	1.091004
C8	H32	1.092204
C9	H34	1.085797
C9	C11	1.335674
C11	C13	1.496630
C11	C12	1.497210
C12	H35	1.092675
C12	H37	1.093775
C12	H36	1.090207
C13	H38	1.093614
C13	H39	1.088791
C13	H40	1.093664
C14	H42	1.092687
C14	H41	1.090690
C14	C15	1.490528
C15	C17	1.352084
C15	C16	1.431482
C16	C18	1.354369
C16	H43	1.079003
C17	H44	1.079023
C18	C19	1.481952
C19	H45	1.092975
C19	H46	1.094327
C19	C20	1.513687
C20	C22	1.393750
C20	C21	1.392045
C21	H47	1.083791
C21	C23	1.389772
C22	C24	1.386727
C22	H48	1.084102
C23	H49	1.082784
C23	C25	1.386684
C24	H50	1.082722
C24	C25	1.388987
C25	H51	1.082475

Solvation input


CPCM Dielectric	-0.02769450Eh
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	-1079.74877399	Eh
Nuclear Repulsion	2200.26642004	Eh
Electronic Energy	-3280.01519403	Eh
One Electron Energy	-5840.23289886	Eh
Two Electron Energy	2560.21770484	Eh
Potential Energy	-2154.61085393	Eh
Kinetic Energy	1074.86207994	Eh
Virial Ratio	2.00454635
Dispersion correction	-0.026997280	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.27161	-12.79066	0.48095
y	-16.59525	16.69539	0.10014
z	-3.24961	2.02733	-1.22228
μ [Debye]			3.34834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74877399	Eh
Final Single Point Energy	-1079.77577127
CPCM Dielectric	-0.0276945	Eh
Nuclear Repulsion	2200.26642004	Eh
Dispersion correction	-0.026997280	Eh

Report data

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