Allethrin_CONF147_water

Title:	Allethrin_CONF147_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453395
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_water
O	0.253872	-0.029170	0.344035
O	-1.039236	0.204800	2.159218
O	3.868876	2.798328	-0.155183
C	-2.857865	-1.792988	0.503395
C	-3.422995	-0.415151	0.497253
C	-1.970927	-0.615693	0.113429
C	-2.651415	-2.504013	1.817406
C	-3.207319	-2.729085	-0.627813
C	-4.410649	0.031038	-0.519994
C	-0.909239	-0.110005	0.997758
C	-4.437038	1.238956	-1.089175
C	1.405679	0.488934	1.014889
C	-5.486231	1.605419	-2.093478
C	-3.441332	2.316165	-0.789770
C	1.734516	1.913925	0.589167
C	2.598967	-0.328181	0.603486
C	3.606312	0.443964	0.165276
C	3.178544	1.845613	0.153299
C	2.578399	-1.802949	0.738807
C	4.957306	-0.002423	-0.295904
C	4.902199	-0.513319	-1.705072
C	5.214651	-1.751495	-2.067438
H	-3.552411	0.019285	1.486125
H	-1.739071	-0.555197	-0.943733
H	-2.509904	-1.825588	2.656170
H	-3.527555	-3.116254	2.041256
H	-1.789121	-3.172040	1.770994
H	-4.150759	-3.239715	-0.423891
H	-3.308268	-2.213057	-1.582658
H	-2.437926	-3.494368	-0.743957
H	-5.181707	-0.684381	-0.792795
H	1.273837	0.411681	2.096063
H	-6.181103	0.787426	-2.281909
H	-6.064095	2.470499	-1.758598
H	-5.031974	1.889966	-3.046019
H	-3.950546	3.231631	-0.478483
H	-2.734637	2.046973	-0.007232
H	-2.870352	2.573522	-1.685914
H	1.599099	2.646974	1.384648
H	1.118069	2.230700	-0.255435
H	3.579073	-2.231478	0.721640
H	2.012326	-2.253275	-0.080489
H	2.085300	-2.101596	1.665648
H	5.652602	0.839540	-0.237600
H	5.345180	-0.780299	0.365289
H	4.567363	0.196017	-2.456508
H	5.149632	-2.071447	-3.099527
H	5.549741	-2.489068	-1.346891

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	1.430083
O1	C10	1.336681
O2	C10	1.210368
O3	C18	1.216300
C4	C5	1.489243
C4	C6	1.524715
C4	C7	1.508245
C4	C8	1.509313
C5	H23	1.087819
C5	C9	1.486384
C5	C6	1.515269
C6	H24	1.083978
C6	C10	1.471373
C7	H25	1.088031
C7	H27	1.091772
C7	H26	1.092048
C8	H30	1.091381
C8	H29	1.090048
C8	H28	1.091974
C9	C11	1.335563
C9	H31	1.086635
C11	C14	1.497148
C11	C13	1.497907
C12	H32	1.091919
C12	C15	1.523146
C12	C16	1.503618
C13	H35	1.093001
C13	H34	1.092902
C13	H33	1.089709
C14	H37	1.088232
C14	H36	1.092830
C14	H38	1.093309
C15	C18	1.509922
C15	H39	1.090178
C15	H40	1.092568
C16	C19	1.481106
C16	C17	1.342751
C17	C18	1.465520
C17	C20	1.495705
C19	H41	1.088706
C19	H43	1.091499
C19	H42	1.092922
C20	H44	1.093498
C20	H45	1.092114
C20	C21	1.499935
C21	C22	1.327409
C21	H46	1.086245
C22	H47	1.082499
C22	H48	1.084199

Solvation input


CPCM Dielectric	-0.03453915Eh
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	-965.41680177	Eh
Nuclear Repulsion	1794.43483718	Eh
Electronic Energy	-2759.85163894	Eh
One Electron Energy	-4874.89752290	Eh
Two Electron Energy	2115.04588395	Eh
Potential Energy	-1926.41517174	Eh
Kinetic Energy	960.99836997	Eh
Virial Ratio	2.00459775
Dispersion correction	-0.022746158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.04704	14.99103	-1.05601
y	-10.52264	8.52799	-1.99465
z	-7.09116	6.63592	-0.45524
μ [Debye]			5.85223

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41680177	Eh
Final Single Point Energy	-965.43954793
CPCM Dielectric	-0.03453915	Eh
Nuclear Repulsion	1794.43483718	Eh
Dispersion correction	-0.022746158	Eh

Report data

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