Allethrin_CONF147_octanol

Title:	Allethrin_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453308
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_CONF147_octanol
O	0.219504	-0.009627	0.283810
O	-1.007101	0.049031	2.158937
O	3.834101	2.830504	-0.257960
C	-2.893609	-1.835229	0.478152
C	-3.432971	-0.447765	0.513532
C	-1.989610	-0.667673	0.100489
C	-2.683918	-2.584263	1.770522
C	-3.281091	-2.738784	-0.668108
C	-4.423659	0.045636	-0.478834
C	-0.909546	-0.183549	0.977195
C	-4.424445	1.266052	-1.021294
C	1.371965	0.533715	0.931048
C	-5.471458	1.681803	-2.008910
C	-3.394555	2.308592	-0.711373
C	1.688602	1.943706	0.449325
C	2.577015	-0.286543	0.555933
C	3.584997	0.481467	0.112841
C	3.146374	1.881656	0.054623
C	2.566559	-1.755853	0.746417
C	4.956336	0.045180	-0.298845
C	4.954795	-0.579869	-1.662242
C	5.392115	-1.804408	-1.929525
H	-3.536993	-0.033923	1.514413
H	-1.777987	-0.583484	-0.959565
H	-2.502758	-1.933939	2.623191
H	-3.573711	-3.175263	1.997432
H	-1.844389	-3.278033	1.690476
H	-4.230121	-3.237280	-0.459439
H	-3.389802	-2.201460	-1.610276
H	-2.529087	-3.516147	-0.816106
H	-5.216945	-0.642995	-0.757628
H	1.239350	0.501814	2.014817
H	-6.182981	0.883362	-2.219323
H	-6.032607	2.547084	-1.646196
H	-5.016855	1.985998	-2.955664
H	-3.873137	3.254833	-0.446613
H	-2.731556	2.033993	0.107132
H	-2.775226	2.514208	-1.589287
H	1.515126	2.711933	1.203420
H	1.091750	2.205409	-0.428264
H	3.557017	-2.194779	0.643055
H	1.912273	-2.235128	0.013781
H	2.173081	-2.012857	1.732608
H	5.616155	0.917921	-0.301529
H	5.367151	-0.656361	0.430863
H	4.562767	0.034269	-2.468200
H	5.372325	-2.203061	-2.936000
H	5.794441	-2.450833	-1.157229

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	1.429092
O1	C10	1.336333
O2	C10	1.208356
O3	C18	1.212843
C4	C5	1.489033
C4	C6	1.524149
C4	C7	1.508391
C4	C8	1.510121
C5	H23	1.088048
C5	C9	1.486505
C5	C6	1.517318
C6	H24	1.084245
C6	C10	1.472932
C7	H25	1.087559
C7	H27	1.092032
C7	H26	1.092017
C8	H30	1.091653
C8	H29	1.090053
C8	H28	1.092108
C9	C11	1.335544
C9	H31	1.086849
C11	C14	1.497870
C11	C13	1.498156
C12	H32	1.092318
C12	C15	1.523283
C12	C16	1.505218
C13	H35	1.093408
C13	H34	1.093234
C13	H33	1.089976
C14	H37	1.088542
C14	H36	1.092937
C14	H38	1.093883
C15	C18	1.511535
C15	H39	1.090379
C15	H40	1.093107
C16	C19	1.481643
C16	C17	1.342460
C17	C18	1.468438
C17	C20	1.496797
C19	H41	1.088277
C19	H43	1.092451
C19	H42	1.092955
C20	H44	1.094096
C20	H45	1.092430
C20	C21	1.499847
C21	C22	1.327473
C21	H46	1.086471
C22	H47	1.082732
C22	H48	1.084515

Solvation input


CPCM Dielectric	-0.02760092Eh
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	-965.42778790	Eh
Nuclear Repulsion	1793.23393019	Eh
Electronic Energy	-2758.66171810	Eh
One Electron Energy	-4872.47570923	Eh
Two Electron Energy	2113.81399114	Eh
Potential Energy	-1926.41319519	Eh
Kinetic Energy	960.98540728	Eh
Virial Ratio	2.00462273
Dispersion correction	-0.022711588	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.88110	14.85139	-1.02971
y	-10.27346	8.54724	-1.72622
z	-6.57336	6.15363	-0.41973
μ [Debye]			5.21923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4277879	Eh
Final Single Point Energy	-965.45049949
CPCM Dielectric	-0.02760092	Eh
Nuclear Repulsion	1793.23393019	Eh
Dispersion correction	-0.022711588	Eh

Report data

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