Allethrin_RS_CONF25_water

Title:	Allethrin_RS_CONF25_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453841
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_RS_CONF25_water
O	-0.107083	1.666264	1.257116
O	0.083225	0.653176	-0.721863
O	-4.077837	1.722659	-1.309172
C	3.132388	1.159497	-0.467050
C	2.937286	-0.076256	0.353659
C	2.040397	1.150626	0.581444
C	2.825407	1.159296	-1.944372
C	4.319858	2.026905	-0.121894
C	2.410295	-1.335929	-0.204010
C	0.604189	1.115076	0.267432
C	2.881201	-2.565841	0.034134
C	-1.534705	1.624348	1.200933
C	4.052709	-2.895546	0.907413
C	2.238275	-3.757213	-0.611287
C	-2.203803	2.403836	0.072401
C	-2.105094	0.232098	1.109262
C	-3.128937	0.171699	0.242547
C	-3.254150	1.453455	-0.454405
C	-1.581228	-0.863072	1.957885
C	-4.024070	-0.990556	-0.028538
C	-3.458799	-2.046828	-0.932752
C	-2.247845	-2.062426	-1.475521
H	3.651569	-0.196582	1.160298
H	2.265984	1.701780	1.486632
H	2.515913	2.152332	-2.274921
H	3.732607	0.901042	-2.493466
H	2.056445	0.454251	-2.243670
H	4.527700	2.028200	0.948515
H	5.215155	1.671389	-0.635375
H	4.148550	3.059853	-0.430265
H	1.566521	-1.260456	-0.879046
H	-1.822979	2.041951	2.167784
H	4.843481	-3.365726	0.315811
H	3.768956	-3.623521	1.671837
H	4.488159	-2.035133	1.411260
H	1.389340	-3.479582	-1.236103
H	1.885320	-4.466593	0.141776
H	2.953691	-4.300240	-1.234493
H	-1.517767	2.687059	-0.725802
H	-2.674885	3.321134	0.426625
H	-1.386585	-0.517593	2.974575
H	-2.267147	-1.707681	2.000440
H	-0.631398	-1.235578	1.562060
H	-4.965278	-0.634216	-0.457804
H	-4.306337	-1.467544	0.915195
H	-4.135998	-2.871147	-1.135186
H	-1.938789	-2.880616	-2.113519
H	-1.525992	-1.272245	-1.316681

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	1.337606
O1	C12	1.429342
O2	C10	1.209735
O3	C18	1.217193
C4	C5	1.496233
C4	C6	1.513890
C4	C8	1.510501
C4	C7	1.508880
C5	C6	1.536729
C5	H23	1.084133
C5	C9	1.474954
C6	H24	1.083525
C6	C10	1.470565
C7	H26	1.091426
C7	H25	1.091407
C7	H27	1.085343
C8	H30	1.091522
C8	H28	1.090401
C8	H29	1.091609
C9	C11	1.338338
C9	H31	1.083201
C11	C14	1.499763
C11	C13	1.497916
C12	H32	1.091923
C12	C16	1.507351
C12	C15	1.526066
C13	H35	1.088021
C13	H33	1.093793
C13	H34	1.093072
C14	H36	1.090030
C14	H37	1.093115
C14	H38	1.093199
C15	H39	1.089949
C15	C18	1.511283
C15	H40	1.090334
C16	C17	1.342795
C16	C19	1.481214
C17	C18	1.464349
C17	C20	1.491840
C19	H41	1.091284
C19	H43	1.094356
C19	H42	1.088880
C20	H45	1.094452
C20	C21	1.500948
C20	H44	1.094130
C21	C22	1.327121
C21	H46	1.085854
C22	H48	1.081983
C22	H47	1.082586

Solvation input


CPCM Dielectric	-0.03691091Eh
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	-965.41316052	Eh
Nuclear Repulsion	1877.16427290	Eh
Electronic Energy	-2842.57743342	Eh
One Electron Energy	-5041.40032093	Eh
Two Electron Energy	2198.82288750	Eh
Potential Energy	-1926.40918632	Eh
Kinetic Energy	960.99602579	Eh
Virial Ratio	2.00459641
Dispersion correction	-0.025146630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.16124	-18.13343	2.02781
y	-14.29367	13.72023	-0.57344
z	0.52170	2.10877	2.63048
μ [Debye]			8.56712

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41316052	Eh
Final Single Point Energy	-965.43830715
CPCM Dielectric	-0.03691091	Eh
Nuclear Repulsion	1877.1642729	Eh
Dispersion correction	-0.025146630	Eh

Report data

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