Allethrin_RR_CONF35_octanol

Title:	Allethrin_RR_CONF35_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453533
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RR_CONF35_octanol
O	-0.191461	-1.464574	0.922417
O	-0.110702	0.617447	0.110840
O	-4.442378	0.514258	1.642115
C	2.769077	0.559948	1.359959
C	2.862892	0.305577	-0.112249
C	1.908357	-0.519853	0.719535
C	3.879887	0.060624	2.250993
C	2.159965	1.854535	1.837682
C	4.037664	-0.360465	-0.728431
C	0.454420	-0.358210	0.543041
C	5.039680	0.271098	-1.345563
C	-1.617774	-1.503492	0.870178
C	6.178179	-0.487499	-1.956923
C	5.124780	1.760714	-1.477370
C	-2.335737	-0.636020	1.892717
C	-2.217925	-1.119117	-0.454142
C	-3.318802	-0.349870	-0.303511
C	-3.509649	-0.067302	1.128870
C	-1.649107	-1.629609	-1.727987
C	-4.167759	0.115966	-1.388678
C	-5.187832	0.976330	-1.301635
C	-6.000325	1.414045	-2.470474
H	2.378819	1.062110	-0.723854
H	2.220345	-1.535759	0.937739
H	4.275249	-0.903319	1.931726
H	4.710064	0.770635	2.256826
H	3.530988	-0.048229	3.279795
H	1.455364	2.285799	1.130128
H	1.642450	1.722110	2.790367
H	2.951031	2.590705	1.995851
H	4.072512	-1.444685	-0.667212
H	-1.836560	-2.559483	1.050502
H	6.065898	-1.565611	-1.840212
H	6.265322	-0.272499	-3.025422
H	7.130782	-0.197216	-1.505434
H	5.155139	2.059023	-2.528762
H	4.296132	2.285425	-1.004160
H	6.049707	2.131112	-1.027264
H	-1.714571	0.189387	2.248290
H	-2.670139	-1.190300	2.769831
H	-0.937317	-2.437196	-1.562102
H	-1.125091	-0.832496	-2.260486
H	-2.427121	-1.999672	-2.396874
H	-3.921345	-0.275905	-2.372073
H	-5.463675	1.401950	-0.344946
H	-7.053909	1.159346	-2.330842
H	-5.963025	2.500061	-2.587665
H	-5.662768	0.960099	-3.402420

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	1.336087
O1	C12	1.427800
O2	C10	1.207505
O3	C18	1.213102
C4	C5	1.496964
C4	C8	1.508374
C4	C6	1.522154
C4	C7	1.509028
C5	H23	1.086614
C5	C6	1.511402
C5	C9	1.484379
C6	H24	1.084903
C6	C10	1.473503
C7	H27	1.091793
C7	H25	1.089692
C7	H26	1.092403
C8	H28	1.087697
C8	H29	1.092230
C8	H30	1.092131
C9	C11	1.335575
C9	H31	1.086506
C11	C14	1.497855
C11	C13	1.498469
C12	H32	1.093390
C12	C15	1.521041
C12	C16	1.503911
C13	H35	1.093416
C13	H34	1.093393
C13	H33	1.090208
C14	H38	1.093289
C14	H36	1.093314
C14	H37	1.088994
C15	H40	1.090128
C15	C18	1.511612
C15	H39	1.092509
C16	C19	1.485543
C16	C17	1.351429
C17	C18	1.472407
C17	C20	1.454413
C19	H42	1.092491
C19	H41	1.089201
C19	H43	1.090716
C20	H44	1.086899
C20	C21	1.337293
C21	H45	1.082818
C21	C22	1.489270
C22	H47	1.092957
C22	H46	1.092890
C22	H48	1.090200

Solvation input


CPCM Dielectric	-0.02845762Eh
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	-965.43282327	Eh
Nuclear Repulsion	1792.60681517	Eh
Electronic Energy	-2758.03963843	Eh
One Electron Energy	-4872.15482401	Eh
Two Electron Energy	2114.11518558	Eh
Potential Energy	-1926.43397893	Eh
Kinetic Energy	961.00115566	Eh
Virial Ratio	2.00461151
Dispersion correction	-0.022259383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.85162	-19.71596	2.13566
y	5.16293	-6.54161	-1.37868
z	-8.70579	7.93911	-0.76668
μ [Debye]			6.74875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43282327	Eh
Final Single Point Energy	-965.45508265
CPCM Dielectric	-0.02845762	Eh
Nuclear Repulsion	1792.60681517	Eh
Dispersion correction	-0.022259383	Eh

Report data

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