Allethrin_RR_CONF152_octanol

Title:	Allethrin_RR_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453518
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_CONF152_octanol
O	0.086496	-0.865190	0.193440
O	0.738319	-2.881339	0.893836
O	-4.310037	-0.384802	1.590543
C	2.708108	-0.045129	1.712853
C	2.771267	0.191878	0.230371
C	2.358366	-1.167903	0.752760
C	3.983189	-0.228694	2.499213
C	1.622698	0.649224	2.500022
C	4.042311	0.328742	-0.507196
C	0.999464	-1.730835	0.629882
C	4.308016	1.295886	-1.390138
C	-1.254008	-1.331087	0.013684
C	5.619793	1.349646	-2.111075
C	3.323102	2.383594	-1.733158
C	-2.091240	-1.291110	1.282683
C	-1.937395	-0.388283	-0.934805
C	-3.122384	0.048728	-0.456426
C	-3.326151	-0.508608	0.894127
C	-1.345114	-0.112247	-2.268137
C	-4.052398	0.896137	-1.184574
C	-5.228323	1.370076	-0.759513
C	-6.108634	2.227980	-1.599964
H	1.958115	0.801316	-0.148545
H	3.109814	-1.948927	0.697051
H	3.781959	-0.759617	3.432071
H	4.737631	-0.797851	1.957297
H	4.419225	0.738534	2.758100
H	2.022898	1.560794	2.948555
H	0.769315	0.941818	1.891083
H	1.259253	0.019458	3.315009
H	4.803331	-0.422580	-0.317085
H	-1.233769	-2.334210	-0.422989
H	5.474915	1.314713	-3.194608
H	6.144215	2.286669	-1.903457
H	6.279063	0.526797	-1.833994
H	2.931682	2.884795	-0.846367
H	3.782610	3.149080	-2.358829
H	2.464106	1.995807	-2.286578
H	-1.573596	-0.761607	2.087030
H	-2.358717	-2.278030	1.660545
H	-1.706417	-0.845579	-2.995006
H	-0.258539	-0.188317	-2.252527
H	-1.608302	0.875175	-2.643946
H	-3.743679	1.159940	-2.192192
H	-5.591162	1.137001	0.233724
H	-5.671624	2.427783	-2.578676
H	-7.083169	1.757764	-1.753369
H	-6.305489	3.186293	-1.113175

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	1.331666
O1	C12	1.430498
O2	C10	1.208937
O3	C18	1.211757
C4	C8	1.509926
C4	C6	1.518130
C4	C7	1.509268
C4	C5	1.502636
C5	C6	1.514061
C5	C9	1.475903
C5	H23	1.084531
C6	C10	1.476010
C6	H24	1.085254
C7	H25	1.092061
C7	H26	1.089401
C7	H27	1.092099
C8	H28	1.091926
C8	H30	1.092200
C8	H29	1.088430
C9	H31	1.086176
C9	C11	1.336246
C11	C14	1.506926
C11	C13	1.497798
C12	H32	1.094234
C12	C16	1.501842
C12	C15	1.520827
C13	H33	1.093734
C13	H34	1.093680
C13	H35	1.090179
C14	H36	1.091243
C14	H37	1.090220
C14	H38	1.092944
C15	H40	1.090108
C15	H39	1.093299
C15	C18	1.512710
C16	C19	1.484846
C16	C17	1.350564
C17	C20	1.453694
C17	C18	1.475174
C19	H43	1.088808
C19	H41	1.093917
C19	H42	1.089346
C20	C21	1.337197
C20	H44	1.086367
C21	H45	1.082818
C21	C22	1.489062
C22	H46	1.090310
C22	H47	1.092865
C22	H48	1.092739

Solvation input


CPCM Dielectric	-0.02877662Eh
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	-965.43375406	Eh
Nuclear Repulsion	1793.75327494	Eh
Electronic Energy	-2759.18702900	Eh
One Electron Energy	-4873.51420565	Eh
Two Electron Energy	2114.32717665	Eh
Potential Energy	-1926.42472750	Eh
Kinetic Energy	960.99097344	Eh
Virial Ratio	2.00462312
Dispersion correction	-0.022059290	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.67593	-14.23855	1.43738
y	15.53131	-14.18568	1.34563
z	-7.79905	6.15957	-1.63948
μ [Debye]			6.51249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43375406	Eh
Final Single Point Energy	-965.45581335
CPCM Dielectric	-0.02877662	Eh
Nuclear Repulsion	1793.75327494	Eh
Dispersion correction	-0.022059290	Eh

Report data

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