Resmethrin_RR_CONF456_octanol

Title:	Resmethrin_RR_CONF456_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445331
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_CONF456_octanol
O	1.460444	-1.698315	-0.538263
O	2.359241	-0.634779	1.211349
O	-2.057776	0.349186	0.500325
C	4.739673	-0.279212	-0.845319
C	3.983075	1.003099	-0.678815
C	3.227538	-0.276044	-0.992912
C	5.522488	-0.532108	-2.111307
C	5.385436	-0.893224	0.372540
C	3.996272	2.087902	-1.678523
C	2.334541	-0.859453	0.025124
C	4.035985	3.401424	-1.429802
C	4.014079	4.392673	-2.554993
C	4.097921	4.016750	-0.064671
C	0.474473	-2.297721	0.297848
C	-0.646193	-1.359815	0.587363
C	-1.667796	-1.543493	1.572870
C	-0.938965	-0.194381	-0.033981
C	-2.497669	-0.477646	1.472452
C	-3.761790	-0.116736	2.168082
C	-4.980633	-0.457221	1.341575
C	-5.389300	0.369219	0.297382
C	-5.698925	-1.622199	1.593281
C	-6.489525	0.034596	-0.479794
C	-6.802720	-1.957290	0.820046
C	-7.200492	-1.130069	-0.220760
H	3.885690	1.319191	0.353970
H	2.874356	-0.386181	-2.012529
H	5.014951	-0.175903	-3.007089
H	5.699481	-1.601566	-2.241805
H	6.496477	-0.040466	-2.063834
H	6.422917	-0.560119	0.443547
H	5.396850	-1.983166	0.303218
H	4.894260	-0.620825	1.304258
H	3.950479	1.777775	-2.718538
H	4.915986	5.010974	-2.554097
H	3.938633	3.910944	-3.530045
H	3.170289	5.081144	-2.454945
H	4.932453	4.719411	0.000389
H	3.193183	4.596642	0.137128
H	4.213609	3.295938	0.742216
H	0.916574	-2.676170	1.222026
H	0.115354	-3.161356	-0.264023
H	-1.765866	-2.366704	2.263593
H	-0.465914	0.363506	-0.827010
H	-3.759860	0.948527	2.414081
H	-3.794083	-0.658846	3.113758
H	-4.848166	1.285168	0.090479
H	-5.394228	-2.273861	2.404138
H	-6.794386	0.687192	-1.288222
H	-7.353633	-2.864645	1.033652
H	-8.060521	-1.389300	-0.825030

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	1.336091
O1	C14	1.424959
O2	C10	1.207567
O3	C18	1.349884
O3	C17	1.353767
C4	C5	1.498161
C4	C8	1.509040
C4	C7	1.509795
C4	C6	1.519324
C5	H26	1.084455
C5	C9	1.475259
C5	C6	1.518453
C6	C10	1.474519
C6	H27	1.084660
C7	H30	1.092071
C7	H29	1.091832
C7	H28	1.089450
C8	H31	1.091956
C8	H32	1.092204
C8	H33	1.087912
C9	C11	1.337453
C9	H34	1.086235
C11	C13	1.498681
C11	C12	1.499703
C12	H35	1.093496
C12	H36	1.090175
C12	H37	1.093610
C13	H38	1.092890
C13	H40	1.088127
C13	H39	1.093411
C14	H42	1.091115
C14	C15	1.489758
C14	H41	1.092146
C15	C16	1.431305
C15	C17	1.352782
C16	H43	1.079070
C16	C18	1.354549
C17	H44	1.078847
C18	C19	1.487333
C19	H45	1.093300
C19	C20	1.511497
C19	H46	1.090518
C20	C21	1.392965
C20	C22	1.391572
C21	H47	1.083788
C21	C23	1.387973
C22	H48	1.083971
C22	C24	1.388719
C23	C25	1.388891
C23	H49	1.082764
C24	C25	1.387730
C24	H50	1.082786
C25	H51	1.082586

Solvation input


CPCM Dielectric	-0.02714802Eh
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	-1079.75407654	Eh
Nuclear Repulsion	2033.96553433	Eh
Electronic Energy	-3113.71961086	Eh
One Electron Energy	-5507.19955810	Eh
Two Electron Energy	2393.47994724	Eh
Potential Energy	-2154.60134533	Eh
Kinetic Energy	1074.84726879	Eh
Virial Ratio	2.00456512
Dispersion correction	-0.021599799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.74091	-25.64635	0.09456
y	11.71729	-12.01154	-0.29426
z	-7.75700	7.15630	-0.60070
μ [Debye]			1.71711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75407654	Eh
Final Single Point Energy	-1079.77567634
CPCM Dielectric	-0.02714802	Eh
Nuclear Repulsion	2033.96553433	Eh
Dispersion correction	-0.021599799	Eh

Report data

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