Allethrin_RR_CONF214_octanol

Title:	Allethrin_RR_CONF214_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453524
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_CONF214_octanol
O	0.128426	-0.718709	0.093638
O	0.954970	-2.789270	0.079322
O	-4.205410	-1.317253	1.578106
C	2.708618	-0.269979	1.864160
C	2.699297	0.487413	0.577462
C	2.424762	-1.003864	0.562768
C	4.024744	-0.609107	2.520783
C	1.596316	-0.026216	2.854781
C	3.928931	1.032053	-0.052380
C	1.116225	-1.600398	0.229892
C	4.015178	1.402805	-1.332688
C	-1.159382	-1.211110	-0.285705
C	5.263493	2.011073	-1.893121
C	2.876260	1.268001	-2.297791
C	-1.944366	-1.831517	0.863215
C	-1.979443	-0.030846	-0.740397
C	-3.177251	0.008013	-0.124168
C	-3.250592	-1.073354	0.872888
C	-1.461821	0.878803	-1.790861
C	-4.294729	0.924352	-0.314384
C	-4.687117	1.430041	-1.485526
C	-5.828174	2.370481	-1.659376
H	1.814251	1.100253	0.432824
H	3.239816	-1.636759	0.228642
H	4.373373	0.218875	3.141886
H	3.914179	-1.481302	3.168103
H	4.809179	-0.836919	1.798916
H	0.677157	0.324720	2.388946
H	1.365037	-0.931683	3.419822
H	1.903748	0.736939	3.572867
H	4.797250	1.168046	0.585872
H	-1.042232	-1.912843	-1.117414
H	6.047490	2.111168	-1.142293
H	5.658238	1.410393	-2.716839
H	5.064265	3.004226	-2.305524
H	2.098627	0.590109	-1.946685
H	2.408401	2.238953	-2.487390
H	3.227143	0.901020	-3.265047
H	-1.436217	-1.696536	1.821667
H	-2.120626	-2.900207	0.737998
H	-1.978253	1.837551	-1.789484
H	-1.597548	0.432277	-2.779963
H	-0.393227	1.060974	-1.673995
H	-4.856775	1.178539	0.580509
H	-4.168239	1.139260	-2.394100
H	-6.572230	1.961508	-2.346868
H	-6.323194	2.595580	-0.714787
H	-5.490363	3.312114	-2.099276

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	1.331048
O1	C12	1.429968
O2	C10	1.209170
O3	C18	1.211815
C4	C8	1.509293
C4	C7	1.509420
C4	C5	1.493091
C4	C6	1.520784
C5	C6	1.516408
C5	H23	1.086186
C5	C9	1.485037
C6	C10	1.476119
C6	H24	1.084670
C7	H26	1.091775
C7	H25	1.092184
C7	H27	1.090105
C8	H30	1.092047
C8	H29	1.092077
C8	H28	1.088582
C9	C11	1.335696
C9	H31	1.086203
C11	C13	1.497453
C11	C14	1.498910
C12	H32	1.094483
C12	C16	1.507404
C12	C15	1.523523
C13	H33	1.090144
C13	H35	1.093673
C13	H34	1.093230
C14	H38	1.092418
C14	H37	1.094343
C14	H36	1.089737
C15	H40	1.090342
C15	H39	1.093191
C15	C18	1.510341
C16	C17	1.347588
C16	C19	1.482858
C17	C18	1.472703
C17	C20	1.457606
C19	H42	1.093677
C19	H43	1.090292
C19	H41	1.088991
C20	H44	1.086895
C20	C21	1.334640
C21	C22	1.488846
C21	H45	1.085953
C22	H47	1.089937
C22	H48	1.092841
C22	H46	1.092485

Solvation input


CPCM Dielectric	-0.02994697Eh
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	-965.43314181	Eh
Nuclear Repulsion	1810.34526849	Eh
Electronic Energy	-2775.77841030	Eh
One Electron Energy	-4906.54784924	Eh
Two Electron Energy	2130.76943894	Eh
Potential Energy	-1926.42533913	Eh
Kinetic Energy	960.99219732	Eh
Virial Ratio	2.00462121
Dispersion correction	-0.023316588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.41363	-13.04541	1.36821
y	15.77690	-13.77849	1.99842
z	-6.56824	5.04864	-1.51960
μ [Debye]			7.26743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43314181	Eh
Final Single Point Energy	-965.4564584
CPCM Dielectric	-0.02994697	Eh
Nuclear Repulsion	1810.34526849	Eh
Dispersion correction	-0.023316588	Eh

Report data

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