Allethrin_RR_CONF80_octanol

Title:	Allethrin_RR_CONF80_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453553
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_CONF80_octanol
O	-0.305476	-0.518048	0.079866
O	0.789041	0.125959	-1.768712
O	-4.373551	-2.671978	0.386408
C	2.674524	1.409354	0.411468
C	3.318916	0.186591	-0.170279
C	1.900923	0.101676	0.351095
C	3.079073	1.870427	1.790477
C	2.326328	2.550008	-0.513674
C	4.382349	-0.561220	0.536477
C	0.772957	-0.084515	-0.579896
C	5.622039	-0.784949	0.088944
C	-1.518338	-0.787402	-0.625642
C	6.601980	-1.575959	0.901967
C	6.154249	-0.290040	-1.220336
C	-2.086146	-2.136896	-0.211625
C	-2.576135	0.219970	-0.246162
C	-3.723405	-0.384814	0.124177
C	-3.523837	-1.844643	0.136049
C	-2.296584	1.671218	-0.353864
C	-5.010928	0.184811	0.499595
C	-5.565670	1.279651	-0.025093
C	-6.888057	1.827433	0.385106
H	3.394544	0.201435	-1.252708
H	1.774762	-0.389203	1.310078
H	3.257715	1.045236	2.479754
H	3.995494	2.462816	1.739923
H	2.302084	2.501032	2.227655
H	2.167011	2.237703	-1.543600
H	1.427791	3.072781	-0.176908
H	3.141736	3.276491	-0.519069
H	4.117833	-0.962234	1.510980
H	-1.339346	-0.742921	-1.702647
H	6.171594	-1.930308	1.838630
H	6.960292	-2.446938	0.346401
H	7.486757	-0.980321	1.142455
H	5.444958	0.313745	-1.783357
H	7.049382	0.317831	-1.061716
H	6.461602	-1.124976	-1.856360
H	-1.575431	-2.525791	0.673161
H	-2.014438	-2.897705	-0.989726
H	-1.297261	1.913665	0.010507
H	-3.015052	2.268168	0.205212
H	-2.337170	1.992555	-1.398168
H	-5.566443	-0.366748	1.253629
H	-5.053271	1.813720	-0.819904
H	-6.788911	2.852040	0.751972
H	-7.574578	1.871819	-0.463932
H	-7.353856	1.229938	1.168716

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	1.336508
O1	C12	1.428750
O2	C10	1.207411
O3	C18	1.212096
C4	C5	1.499607
C4	C8	1.509377
C4	C7	1.509276
C4	C6	1.520567
C5	H23	1.085169
C5	C9	1.479735
C5	C6	1.513191
C6	H24	1.084678
C6	C10	1.474354
C7	H26	1.092386
C7	H25	1.089934
C7	H27	1.092016
C8	H29	1.092736
C8	H30	1.092107
C8	H28	1.087963
C9	H31	1.086479
C9	C11	1.336851
C11	C14	1.497463
C11	C13	1.498996
C12	H32	1.092683
C12	C15	1.521496
C12	C16	1.509218
C13	H33	1.090015
C13	H35	1.093366
C13	H34	1.093456
C14	H38	1.093668
C14	H37	1.093586
C14	H36	1.088413
C15	H40	1.090602
C15	C18	1.507728
C15	H39	1.093122
C16	C19	1.481847
C16	C17	1.348756
C17	C20	1.457095
C17	C18	1.473455
C19	H43	1.093378
C19	H42	1.088628
C19	H41	1.090960
C20	C21	1.334807
C20	H44	1.086914
C21	C22	1.488971
C21	H45	1.086051
C22	H46	1.092813
C22	H48	1.089960
C22	H47	1.092770

Solvation input


CPCM Dielectric	-0.02879720Eh
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	-965.43622819	Eh
Nuclear Repulsion	1755.68125816	Eh
Electronic Energy	-2721.11748635	Eh
One Electron Energy	-4797.57369203	Eh
Two Electron Energy	2076.45620568	Eh
Potential Energy	-1926.42358662	Eh
Kinetic Energy	960.98735843	Eh
Virial Ratio	2.00462948
Dispersion correction	-0.021351387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.62948	-18.27409	1.35539
y	14.00332	-12.21813	1.78519
z	3.07153	-2.70485	0.36667
μ [Debye]			5.77299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43622819	Eh
Final Single Point Energy	-965.45757957
CPCM Dielectric	-0.0287972	Eh
Nuclear Repulsion	1755.68125816	Eh
Dispersion correction	-0.021351387	Eh

Report data

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