Allethrin_RR_CONF141_octanol

Title:	Allethrin_RR_CONF141_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453511
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_CONF141_octanol
O	0.184476	-0.733274	0.129725
O	0.989108	-2.698402	0.813020
O	-4.225555	-0.751030	1.495912
C	2.614247	0.225963	1.914820
C	2.677789	0.630306	0.478243
C	2.430644	-0.822188	0.827489
C	3.887747	0.109807	2.716256
C	1.430234	0.670697	2.739698
C	3.938842	1.034795	-0.195431
C	1.149539	-1.519227	0.600575
C	4.133456	1.002491	-1.516542
C	-1.097360	-1.312984	-0.123054
C	5.412313	1.482437	-2.131039
C	3.105116	0.508141	-2.487109
C	-1.955963	-1.482052	1.119209
C	-1.849507	-0.347526	-0.994453
C	-3.068054	-0.046868	-0.494899
C	-3.237210	-0.746645	0.795305
C	-1.222475	0.126931	-2.252183
C	-4.052415	0.812290	-1.134224
C	-5.233655	1.202624	-0.644421
C	-6.173317	2.089545	-1.384918
H	1.796081	1.161143	0.131203
H	3.274512	-1.494753	0.716398
H	4.724543	-0.262489	2.125153
H	4.175973	1.078542	3.130260
H	3.749632	-0.576492	3.554081
H	1.667584	1.603985	3.254587
H	0.538216	0.854036	2.142898
H	1.180394	-0.069021	3.503287
H	4.737891	1.416487	0.433790
H	-0.965252	-2.259461	-0.656157
H	5.900123	0.685079	-2.698084
H	5.226882	2.294295	-2.839580
H	6.118142	1.844982	-1.383595
H	2.721549	1.329453	-3.098502
H	3.543037	-0.211620	-3.182547
H	2.254754	0.027500	-2.006051
H	-1.494462	-1.026012	1.998914
H	-2.161409	-2.524548	1.363678
H	-1.935520	0.574298	-2.940505
H	-0.722985	-0.695191	-2.767471
H	-0.458010	0.877809	-2.041394
H	-3.779666	1.174828	-2.121230
H	-5.558169	0.879007	0.336421
H	-6.387633	2.996532	-0.814287
H	-5.780947	2.385464	-2.358246
H	-7.134905	1.594608	-1.542509

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	1.330702
O1	C12	1.429358
O2	C10	1.208853
O3	C18	1.211485
C4	C8	1.510000
C4	C6	1.521387
C4	C7	1.509170
C4	C5	1.493748
C5	C6	1.514197
C5	C9	1.485834
C5	H23	1.086109
C6	C10	1.476002
C6	H24	1.084803
C7	H27	1.091803
C7	H25	1.090062
C7	H26	1.092209
C8	H28	1.092004
C8	H30	1.092095
C8	H29	1.088797
C9	H31	1.086318
C9	C11	1.335759
C11	C13	1.497808
C11	C14	1.497954
C12	H32	1.094290
C12	C16	1.502388
C12	C15	1.519540
C13	H35	1.090094
C13	H34	1.093402
C13	H33	1.093288
C14	H37	1.092458
C14	H38	1.088829
C14	H36	1.093379
C15	C18	1.512393
C15	H39	1.093086
C15	H40	1.090308
C16	C19	1.483295
C16	C17	1.350854
C17	C18	1.477474
C17	C20	1.454598
C19	H43	1.092088
C19	H41	1.087363
C19	H42	1.091282
C20	C21	1.337010
C20	H44	1.086281
C21	C22	1.489271
C21	H45	1.082630
C22	H46	1.092784
C22	H47	1.090362
C22	H48	1.092909

Solvation input


CPCM Dielectric	-0.02848278Eh
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	-965.43382251	Eh
Nuclear Repulsion	1810.69483803	Eh
Electronic Energy	-2776.12866054	Eh
One Electron Energy	-4907.35076387	Eh
Two Electron Energy	2131.22210333	Eh
Potential Energy	-1926.43542016	Eh
Kinetic Energy	961.00159765	Eh
Virial Ratio	2.00461209
Dispersion correction	-0.023238952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.14382	-12.76577	1.37804
y	13.53513	-12.08253	1.45259
z	-7.66151	6.02822	-1.63330
μ [Debye]			6.56783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43382251	Eh
Final Single Point Energy	-965.45706146
CPCM Dielectric	-0.02848278	Eh
Nuclear Repulsion	1810.69483803	Eh
Dispersion correction	-0.023238952	Eh

Report data

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