Allethrin_RS_CONF197_octanol

Title:	Allethrin_RS_CONF197_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453725
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_RS_CONF197_octanol
O	0.071586	0.908531	0.629765
O	1.072409	2.219743	-0.871107
O	-2.352343	-1.914141	-1.702878
C	3.760160	1.401423	0.439995
C	3.202625	0.016950	0.297149
C	2.345870	1.148054	0.876259
C	4.103094	2.227157	-0.777296
C	4.737881	1.612129	1.574135
C	2.866183	-0.579294	-1.020280
C	1.139078	1.515224	0.105519
C	2.074684	-1.643981	-1.187643
C	-1.179399	1.036846	-0.058679
C	1.392534	-2.351494	-0.056020
C	1.824977	-2.225874	-2.545232
C	-1.231213	0.206702	-1.335712
C	-2.205757	0.410863	0.852447
C	-2.726094	-0.709068	0.328500
C	-2.135235	-0.953312	-0.995187
C	-2.525911	1.041263	2.154355
C	-3.766861	-1.603930	0.925311
C	-5.139461	-1.016084	0.780610
C	-5.951928	-0.741249	1.793352
H	3.524469	-0.696217	1.050396
H	2.169456	1.079789	1.945104
H	4.041734	3.292540	-0.547878
H	5.132385	2.017426	-1.076583
H	3.469385	2.042617	-1.639916
H	4.753733	2.657587	1.888824
H	4.488004	1.007728	2.447768
H	5.750327	1.342985	1.266174
H	3.319627	-0.135246	-1.901249
H	-1.397207	2.094113	-0.230677
H	1.372629	-1.773726	0.866582
H	1.889369	-3.302428	0.159465
H	0.361270	-2.598938	-0.318612
H	2.339570	-1.675068	-3.332772
H	0.756107	-2.234146	-2.777226
H	2.155731	-3.267274	-2.592427
H	-0.256008	-0.139258	-1.681161
H	-1.676097	0.774186	-2.156464
H	-3.002737	2.011435	1.990847
H	-3.195753	0.434872	2.760273
H	-1.619343	1.234278	2.731107
H	-3.550931	-1.793453	1.978988
H	-3.730490	-2.571823	0.417189
H	-5.461673	-0.804026	-0.234939
H	-6.931776	-0.310635	1.629701
H	-5.670375	-0.932949	2.822776

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	C12	1.433661
O1	C10	1.335084
O2	C10	1.206064
O3	C18	1.212912
C4	C8	1.512154
C4	C6	1.501579
C4	C7	1.510377
C4	C5	1.499338
C5	C9	1.484695
C5	H23	1.086081
C5	C6	1.532577
C6	H24	1.085455
C6	C10	1.478242
C7	H25	1.091530
C7	H26	1.092245
C7	H27	1.086165
C8	H29	1.091317
C8	H28	1.091908
C8	H30	1.091937
C9	H31	1.085770
C9	C11	1.337176
C11	C14	1.497999
C11	C13	1.498824
C12	C15	1.524020
C12	H32	1.093086
C12	C16	1.508448
C13	H34	1.094328
C13	H33	1.088764
C13	H35	1.092561
C14	H38	1.093682
C14	H36	1.090143
C14	H37	1.093788
C15	H39	1.090893
C15	H40	1.092517
C15	C18	1.509585
C16	C19	1.481508
C16	C17	1.341461
C17	C18	1.470006
C17	C20	1.496716
C19	H43	1.091679
C19	H41	1.093312
C19	H42	1.087904
C20	H45	1.093768
C20	C21	1.500177
C20	H44	1.092145
C21	C22	1.327133
C21	H46	1.086337
C22	H47	1.082734
C22	H48	1.084313

Solvation input


CPCM Dielectric	-0.02780167Eh
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	-965.42332545	Eh
Nuclear Repulsion	1876.31534746	Eh
Electronic Energy	-2841.73867292	Eh
One Electron Energy	-5039.13872712	Eh
Two Electron Energy	2197.40005420	Eh
Potential Energy	-1926.41226963	Eh
Kinetic Energy	960.98894418	Eh
Virial Ratio	2.00461439
Dispersion correction	-0.026292983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.71372	-8.48253	0.23119
y	-2.30346	2.89484	0.59138
z	5.07877	-3.08845	1.99032
μ [Debye]			5.31019

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42332545	Eh
Final Single Point Energy	-965.44961844
CPCM Dielectric	-0.02780167	Eh
Nuclear Repulsion	1876.31534746	Eh
Dispersion correction	-0.026292983	Eh

Report data

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