Resmethrin_RR_CONF1072_octanol

Title:	Resmethrin_RR_CONF1072_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445444
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_CONF1072_octanol
O	1.071157	-1.029938	0.159789
O	2.928747	-0.735876	1.361358
O	-2.543794	-3.473867	0.062413
C	4.092765	-0.018703	-1.481713
C	3.880731	1.227410	-0.674260
C	2.746525	0.231259	-0.823734
C	4.113898	0.063907	-2.989179
C	5.028108	-1.072913	-0.941079
C	3.748272	2.564361	-1.286657
C	2.296055	-0.545038	0.348455
C	4.368861	3.684647	-0.900953
C	4.120865	4.981207	-1.613242
C	5.339587	3.780922	0.236116
C	0.499896	-1.817521	1.218472
C	-0.855062	-2.231755	0.781263
C	-2.025635	-1.411812	0.675958
C	-1.236909	-3.469548	0.392975
C	-3.020300	-2.217946	0.235522
C	-4.454242	-1.987204	-0.092725
C	-4.940110	-0.669932	0.448433
C	-5.079345	0.438579	-0.379534
C	-5.235776	-0.536301	1.803580
C	-5.510541	1.656668	0.132268
C	-5.666145	0.677375	2.317792
C	-5.805131	1.779239	1.482365
H	4.356806	1.201280	0.300235
H	1.951010	0.505170	-1.508391
H	3.377216	0.759161	-3.389798
H	3.909417	-0.915295	-3.426936
H	5.097266	0.382814	-3.341351
H	6.031118	-0.910299	-1.341020
H	4.713228	-2.073037	-1.246919
H	5.107577	-1.063036	0.143749
H	3.067712	2.634631	-2.130516
H	3.755114	5.745028	-0.921391
H	5.044364	5.375681	-2.046027
H	3.390707	4.879969	-2.416304
H	4.952219	4.438732	1.019920
H	5.579098	2.824113	0.696872
H	6.279000	4.228078	-0.100737
H	0.449805	-1.221773	2.132596
H	1.125307	-2.690441	1.416891
H	-2.103442	-0.361170	0.908198
H	-0.707300	-4.406916	0.316053
H	-5.054566	-2.804270	0.318415
H	-4.595352	-2.020130	-1.177550
H	-4.851157	0.350552	-1.435452
H	-5.128658	-1.391567	2.461071
H	-5.616432	2.509592	-0.526193
H	-5.895632	0.764225	3.372375
H	-6.143576	2.726375	1.882900

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	1.437858
O1	C10	1.330826
O2	C10	1.209418
O3	C17	1.348050
O3	C18	1.354386
C4	C7	1.509876
C4	C8	1.509474
C4	C6	1.519138
C4	C5	1.499912
C5	H26	1.084883
C5	C9	1.476487
C5	C6	1.516932
C6	H27	1.084724
C6	C10	1.476343
C7	H30	1.092126
C7	H28	1.089300
C7	H29	1.091916
C8	H32	1.092216
C8	H33	1.087780
C8	H31	1.091982
C9	C11	1.337512
C9	H34	1.086369
C11	C13	1.498167
C11	C12	1.499975
C12	H35	1.093551
C12	H36	1.093509
C12	H37	1.090086
C13	H40	1.093579
C13	H39	1.088644
C13	H38	1.094128
C14	H41	1.092267
C14	C15	1.482785
C14	H42	1.092016
C15	C17	1.352297
C15	C16	1.433052
C16	C18	1.353955
C16	H43	1.078813
C17	H44	1.079380
C18	C19	1.489019
C19	H46	1.094459
C19	H45	1.094085
C19	C20	1.504701
C20	C21	1.390580
C20	C22	1.393449
C21	C23	1.389824
C21	H47	1.083873
C22	C24	1.386593
C22	H48	1.084089
C23	H49	1.082711
C23	C25	1.387288
C24	C25	1.389734
C24	H50	1.082752
C25	H51	1.082608

Solvation input


CPCM Dielectric	-0.02561866Eh
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	-1079.75596401	Eh
Nuclear Repulsion	2013.66075866	Eh
Electronic Energy	-3093.41672267	Eh
One Electron Energy	-5466.24080288	Eh
Two Electron Energy	2372.82408021	Eh
Potential Energy	-2154.59753979	Eh
Kinetic Energy	1074.84157578	Eh
Virial Ratio	2.00457220
Dispersion correction	-0.021024093	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.76568	-26.22575	-0.46007
y	18.39346	-18.06957	0.32390
z	-9.53133	8.77566	-0.75567
μ [Debye]			2.39471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75596401	Eh
Final Single Point Energy	-1079.7769881
CPCM Dielectric	-0.02561866	Eh
Nuclear Repulsion	2013.66075866	Eh
Dispersion correction	-0.021024093	Eh

Report data

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