Allethrin_CONF46_octanol

Title:	Allethrin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453365
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_CONF46_octanol
O	0.288513	1.672617	-0.685006
O	0.285051	-0.557357	-0.539839
O	4.596344	-0.177198	-1.300831
C	-2.547730	-0.235548	-1.852915
C	-2.682437	-0.489354	-0.383687
C	-1.767731	0.624301	-0.871608
C	-1.841869	-1.265786	-2.700920
C	-3.656957	0.467871	-2.598996
C	-3.893951	-0.146806	0.383921
C	-0.313614	0.481712	-0.685574
C	-4.386055	-0.814745	1.433128
C	1.701600	1.751121	-0.487742
C	-5.646386	-0.359326	2.106245
C	-3.780031	-2.052362	2.023293
C	2.573287	1.131300	-1.575995
C	2.190551	1.142511	0.803115
C	3.327660	0.452170	0.623570
C	3.638935	0.381919	-0.808121
C	1.473995	1.389312	2.076561
C	4.186347	-0.196620	1.655510
C	3.792364	-1.595431	2.030516
C	2.718059	-2.254711	1.615803
H	-2.146033	-1.368540	-0.043646
H	-2.138801	1.636869	-0.758086
H	-1.121257	-1.863516	-2.147497
H	-2.576270	-1.954034	-3.124491
H	-1.318254	-0.794550	-3.535604
H	-4.094017	1.294132	-2.039936
H	-3.280743	0.876393	-3.538882
H	-4.459418	-0.231730	-2.841710
H	-4.432411	0.738115	0.058063
H	1.872967	2.828954	-0.436756
H	-5.460329	-0.098758	3.151747
H	-6.087195	0.509289	1.616710
H	-6.396431	-1.155027	2.117098
H	-3.782478	-1.996774	3.114486
H	-4.368692	-2.935747	1.759386
H	-2.754343	-2.236012	1.707767
H	3.029829	1.881097	-2.223597
H	2.029697	0.440880	-2.222698
H	1.179251	2.436228	2.169241
H	2.075304	1.119685	2.943317
H	0.555957	0.797581	2.122282
H	5.222931	-0.212876	1.304677
H	4.204926	0.410592	2.566099
H	4.474449	-2.084315	2.720020
H	2.523672	-3.263945	1.956487
H	1.997805	-1.828411	0.929361

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	1.334471
O1	C12	1.428947
O2	C10	1.208016
O3	C18	1.213263
C4	C6	1.520099
C4	C8	1.510569
C4	C7	1.509550
C4	C5	1.497062
C5	H23	1.084585
C5	C6	1.521506
C5	C9	1.474560
C6	C10	1.472887
C6	H24	1.084377
C7	H27	1.092215
C7	H25	1.087584
C7	H26	1.091990
C8	H29	1.091702
C8	H28	1.089163
C8	H30	1.091923
C9	H31	1.085913
C9	C11	1.337589
C11	C13	1.499642
C11	C14	1.499085
C12	H32	1.092561
C12	C15	1.525880
C12	C16	1.508573
C13	H34	1.090160
C13	H33	1.093429
C13	H35	1.093538
C14	H36	1.092611
C14	H38	1.088724
C14	H37	1.093864
C15	H40	1.091052
C15	H39	1.090878
C15	C18	1.512220
C16	C17	1.342320
C16	C19	1.481900
C17	C18	1.466822
C17	C20	1.491031
C19	H42	1.088824
C19	H41	1.091557
C19	H43	1.093174
C20	H45	1.094634
C20	C21	1.500841
C20	H44	1.094465
C21	C22	1.326939
C21	H46	1.086123
C22	H47	1.082777
C22	H48	1.082451

Solvation input


CPCM Dielectric	-0.03023489Eh
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	-965.42703766	Eh
Nuclear Repulsion	1838.52837342	Eh
Electronic Energy	-2803.95541108	Eh
One Electron Energy	-4963.86802931	Eh
Two Electron Energy	2159.91261822	Eh
Potential Energy	-1926.41757914	Eh
Kinetic Energy	960.99054148	Eh
Virial Ratio	2.00461659
Dispersion correction	-0.023722335	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.47016	21.33849	-2.13167
y	-5.70085	7.38007	1.67922
z	6.79830	-5.75908	1.03922
μ [Debye]			7.38601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42703766	Eh
Final Single Point Energy	-965.45075999
CPCM Dielectric	-0.03023489	Eh
Nuclear Repulsion	1838.52837342	Eh
Dispersion correction	-0.023722335	Eh

Report data

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