Prallethrin_RS_CONF103_water

Title:	Prallethrin_RS_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409707
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF103_water
O	-0.608000	0.078787	1.112150
O	-1.571434	-0.921152	2.854087
O	3.025228	-2.075210	0.090502
C	-3.275212	0.355510	-0.207240
C	-2.797682	-1.009726	-0.579208
C	-2.848400	-0.604398	0.892087
C	-2.483579	1.596147	-0.548818
C	-4.766939	0.591700	-0.265502
C	-1.509171	-1.296441	-1.264266
C	-1.636228	-0.497698	1.719380
C	-1.198087	-0.930998	-2.509911
C	0.676722	0.051544	1.745543
C	0.122913	-1.298254	-3.115637
C	-2.105928	-0.141737	-3.400441
C	1.328972	-1.323143	1.657638
C	1.544147	0.946624	0.894847
C	2.484288	0.249080	0.241830
C	2.373963	-1.174207	0.579998
C	1.291591	2.404534	0.843818
C	3.507808	0.770416	-0.722567
C	4.403887	1.744263	-0.112223
C	5.123314	2.561585	0.397462
H	-3.590537	-1.713398	-0.823611
H	-3.663037	-1.039392	1.458761
H	-1.443681	1.405499	-0.796724
H	-2.938023	2.077003	-1.416793
H	-2.514884	2.317457	0.269894
H	-5.062657	1.391589	0.415979
H	-5.065664	0.886773	-1.273457
H	-5.333630	-0.300982	0.001988
H	-0.790248	-1.903515	-0.720996
H	0.599708	0.427891	2.767691
H	0.636578	-2.134863	1.433365
H	1.829893	-1.577275	2.594438
H	0.659262	-0.405108	-3.446432
H	0.764032	-1.833194	-2.414648
H	-0.008126	-1.923430	-4.002121
H	-1.658003	0.820855	-3.658769
H	-2.262853	-0.669462	-4.344752
H	-3.083148	0.047370	-2.960398
H	1.569705	2.860546	1.797186
H	0.231427	2.614828	0.696302
H	1.852896	2.900258	0.055173
H	4.095921	-0.061058	-1.117227
H	3.014444	1.227283	-1.584728
H	5.756429	3.285204	0.859930

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	1.326015
O1	C12	1.432634
O2	C10	1.212877
O3	C18	1.214726
C4	C7	1.510807
C4	C8	1.511433
C4	C5	1.493407
C4	C6	1.520563
C5	C6	1.526949
C5	C9	1.487202
C5	H23	1.087891
C6	C10	1.471448
C6	H24	1.083500
C7	H27	1.091585
C7	H26	1.091386
C7	H25	1.085906
C8	H28	1.091645
C8	H29	1.091915
C8	H30	1.090674
C9	C11	1.334898
C9	H31	1.086523
C11	C14	1.496714
C11	C13	1.498940
C12	H32	1.091950
C12	C15	1.524113
C12	C16	1.509065
C13	H37	1.092644
C13	H36	1.090220
C13	H35	1.093072
C14	H38	1.092682
C14	H40	1.088282
C14	H39	1.093088
C15	C18	1.508475
C15	H34	1.092291
C15	H33	1.090228
C16	C19	1.480503
C16	C17	1.340472
C17	C18	1.467063
C17	C20	1.499815
C19	H42	1.090840
C19	H41	1.092797
C19	H43	1.087551
C20	C21	1.457345
C20	H45	1.093370
C20	H44	1.092237
C21	C22	1.202235
C22	H46	1.066928

Solvation input


CPCM Dielectric	-0.03979645Eh
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	-964.15568259	Eh
Nuclear Repulsion	1867.75270478	Eh
Electronic Energy	-2831.90838736	Eh
One Electron Energy	-5019.92511695	Eh
Two Electron Energy	2188.01672958	Eh
Potential Energy	-1923.93641737	Eh
Kinetic Energy	959.78073478	Eh
Virial Ratio	2.00455828
Dispersion correction	-0.026342433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.36517	14.12687	-1.23830
y	8.26530	-6.08721	2.17809
z	-15.40948	14.42793	-0.98155
μ [Debye]			6.83970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15568259	Eh
Final Single Point Energy	-964.18202502
CPCM Dielectric	-0.03979645	Eh
Nuclear Repulsion	1867.75270478	Eh
Dispersion correction	-0.026342433	Eh

Report data

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