Allethrin_CONF188_water

Title:	Allethrin_CONF188_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453411
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_CONF188_water
O	0.210696	-0.107217	0.396042
O	-1.062625	0.201088	2.216330
O	3.916045	2.416511	-0.549625
C	-2.986415	-1.756107	0.640944
C	-3.467636	-0.349830	0.546067
C	-2.024400	-0.659053	0.200650
C	-2.850329	-2.400329	1.997908
C	-3.372741	-2.733958	-0.442506
C	-4.410342	0.094630	-0.514220
C	-0.946552	-0.151333	1.064119
C	-4.309758	1.228706	-1.212388
C	1.373648	0.449109	1.016831
C	-5.319232	1.594575	-2.257015
C	-3.199522	2.217739	-1.032427
C	1.767950	1.778035	0.385453
C	2.534191	-0.473589	0.755681
C	3.563062	0.169108	0.180793
C	3.192858	1.566635	-0.066562
C	2.447652	-1.898556	1.151685
C	4.891067	-0.371099	-0.240218
C	4.860103	-0.737088	-1.695375
C	5.524680	-0.097895	-2.649667
H	-3.588383	0.144522	1.507658
H	-1.779441	-0.672294	-0.855162
H	-3.771731	-2.933266	2.240452
H	-2.038983	-3.130554	2.006032
H	-2.670967	-1.685779	2.797910
H	-3.422680	-2.269655	-1.427410
H	-2.650765	-3.550588	-0.497146
H	-4.350054	-3.172548	-0.231283
H	-5.257533	-0.557451	-0.709629
H	1.216152	0.542115	2.092939
H	-6.090776	0.833458	-2.370965
H	-5.809446	2.540233	-2.012701
H	-4.839908	1.739638	-3.228590
H	-3.602633	3.225802	-0.910199
H	-2.567104	2.007181	-0.172509
H	-2.561521	2.247770	-1.919836
H	1.701819	2.617639	1.078122
H	1.142028	2.017299	-0.477004
H	3.416764	-2.392976	1.129479
H	1.781781	-2.443369	0.478650
H	2.028608	-1.996604	2.154717
H	5.668512	0.373992	-0.057926
H	5.142859	-1.250980	0.356002
H	4.218968	-1.574156	-1.956084
H	5.451268	-0.400316	-3.686381
H	6.167320	0.747039	-2.431223

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	1.430851
O1	C10	1.336973
O2	C10	1.210481
O3	C18	1.215993
C4	C5	1.489359
C4	C6	1.524093
C4	C7	1.508275
C4	C8	1.509736
C5	H23	1.087943
C5	C9	1.486757
C5	C6	1.515870
C6	H24	1.083937
C6	C10	1.471433
C7	H27	1.087546
C7	H26	1.091594
C7	H25	1.091710
C8	H29	1.091384
C8	H28	1.090003
C8	H30	1.091841
C9	C11	1.335546
C9	H31	1.086797
C11	C14	1.497730
C11	C13	1.498047
C12	H32	1.091542
C12	C15	1.523206
C12	C16	1.505467
C13	H35	1.093047
C13	H34	1.092826
C13	H33	1.089754
C14	H37	1.088001
C14	H36	1.092533
C14	H38	1.093363
C15	H39	1.090458
C15	H40	1.092180
C15	C18	1.509758
C16	C19	1.481499
C16	C17	1.342435
C17	C18	1.466737
C17	C20	1.494213
C19	H42	1.092328
C19	H41	1.088174
C19	H43	1.091460
C20	H45	1.092277
C20	C21	1.500796
C20	H44	1.092159
C21	H46	1.086143
C21	C22	1.326990
C22	H48	1.083798
C22	H47	1.082416

Solvation input


CPCM Dielectric	-0.03621466Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41653150	Eh
Nuclear Repulsion	1796.35946784	Eh
Electronic Energy	-2761.77599933	Eh
One Electron Energy	-4878.89428462	Eh
Two Electron Energy	2117.11828529	Eh
Potential Energy	-1926.41665848	Eh
Kinetic Energy	961.00012698	Eh
Virial Ratio	2.00459563
Dispersion correction	-0.022754937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.88545	14.74373	-1.14172
y	-8.45777	6.50671	-1.95106
z	-6.61442	6.50455	-0.10987
μ [Debye]			5.75267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4165315	Eh
Final Single Point Energy	-965.43928643
CPCM Dielectric	-0.03621466	Eh
Nuclear Repulsion	1796.35946784	Eh
Dispersion correction	-0.022754937	Eh

Report data

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