Resmethrin_RR_CONF573_octanol

Title:	Resmethrin_RR_CONF573_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409344
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_RR_CONF573_octanol
O	1.727685	-1.829438	0.161593
O	1.654647	0.186137	1.124664
O	-1.978536	-0.659905	-1.432272
C	4.626391	0.343972	0.089646
C	3.719926	1.118178	-0.801252
C	3.374095	-0.323629	-0.460347
C	5.926166	-0.188248	-0.464392
C	4.717499	0.721679	1.547644
C	4.072574	1.495240	-2.192646
C	2.183526	-0.589340	0.363825
C	3.183951	1.799752	-3.142505
C	3.618661	2.222397	-4.512006
C	1.701943	1.747690	-2.931857
C	0.500324	-2.188957	0.794897
C	-0.667712	-1.563889	0.111044
C	-1.940354	-1.264682	0.694371
C	-0.752861	-1.176409	-1.182373
C	-2.695300	-0.717388	-0.289275
C	-4.091281	-0.202995	-0.343047
C	-4.677757	-0.013244	1.029753
C	-5.629390	-0.895367	1.529380
C	-4.267075	1.052428	1.828739
C	-6.168316	-0.714840	2.797814
C	-4.801586	1.235091	3.095200
C	-5.756903	0.351463	3.583514
H	3.091030	1.835419	-0.279714
H	3.555506	-1.056428	-1.238433
H	5.838755	-0.527503	-1.496722
H	6.275523	-1.034935	0.129695
H	6.702683	0.579197	-0.430670
H	5.543405	1.421210	1.692469
H	4.917719	-0.153485	2.169284
H	3.817150	1.202739	1.923137
H	5.129372	1.555205	-2.437257
H	4.703705	2.228440	-4.616928
H	3.208913	1.558744	-5.278171
H	3.252733	3.225728	-4.746888
H	1.252529	2.731429	-3.093501
H	1.234882	1.076899	-3.658161
H	1.415858	1.411421	-1.936059
H	0.512657	-1.932141	1.856070
H	0.459018	-3.276851	0.726012
H	-2.238540	-1.430524	1.717872
H	-0.059274	-1.191085	-2.008840
H	-4.716765	-0.890846	-0.920844
H	-4.102363	0.746855	-0.886494
H	-5.958186	-1.729929	0.920903
H	-3.523063	1.746998	1.455062
H	-6.912941	-1.407719	3.169155
H	-4.474918	2.070819	3.701319
H	-6.178933	0.496586	4.569907

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	1.336612
O1	C14	1.427145
O2	C10	1.208285
O3	C18	1.350369
O3	C17	1.353331
C4	C5	1.488211
C4	C6	1.521982
C4	C7	1.509845
C4	C8	1.508881
C5	H26	1.087174
C5	C9	1.484087
C5	C6	1.521388
C6	H27	1.084123
C6	C10	1.472181
C7	H29	1.091727
C7	H28	1.090156
C7	H30	1.092286
C8	H32	1.091987
C8	H33	1.087677
C8	H31	1.091988
C9	H34	1.086394
C9	C11	1.335893
C11	C13	1.497809
C11	C12	1.497710
C12	H37	1.093502
C12	H35	1.090122
C12	H36	1.093315
C13	H38	1.093547
C13	H40	1.089282
C13	H39	1.093446
C14	H41	1.091877
C14	C15	1.490863
C14	H42	1.090855
C15	C17	1.352893
C15	C16	1.431577
C16	C18	1.355372
C16	H43	1.078876
C17	H44	1.079039
C18	C19	1.488709
C19	C20	1.504839
C19	H46	1.094382
C19	H45	1.094632
C20	C22	1.393806
C20	C21	1.390458
C21	H47	1.083903
C21	C23	1.389948
C22	C24	1.386720
C22	H48	1.084258
C23	C25	1.386934
C23	H49	1.082794
C24	C25	1.389921
C24	H50	1.082836
C25	H51	1.082655

Solvation input


CPCM Dielectric	-0.02483410Eh
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	-1079.75220416	Eh
Nuclear Repulsion	2084.71484527	Eh
Electronic Energy	-3164.46704943	Eh
One Electron Energy	-5608.68655110	Eh
Two Electron Energy	2444.21950168	Eh
Potential Energy	-2154.60073729	Eh
Kinetic Energy	1074.84853313	Eh
Virial Ratio	2.00456220
Dispersion correction	-0.023311099	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.39965	-21.21495	0.18470
y	8.68654	-9.23012	-0.54357
z	-8.61410	8.07510	-0.53900
μ [Debye]			2.00159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75220416	Eh
Final Single Point Energy	-1079.77551526
CPCM Dielectric	-0.0248341	Eh
Nuclear Repulsion	2084.71484527	Eh
Dispersion correction	-0.023311099	Eh

Report data

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