Prallethrin_RS_CONF42_water

Title:	Prallethrin_RS_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409695
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_CONF42_water
O	-0.686975	0.141254	0.882087
O	-1.582045	-1.225857	2.394203
O	3.252563	-1.924315	-0.091971
C	-3.499886	0.781824	-0.070829
C	-2.981992	-0.345089	-0.895091
C	-2.953516	-0.447180	0.636889
C	-2.791866	2.113505	-0.022483
C	-5.001203	0.927001	0.026570
C	-1.744955	-0.240467	-1.708713
C	-1.698442	-0.544287	1.396269
C	-1.012178	-1.276518	-2.124021
C	0.617262	-0.040078	1.437408
C	0.221707	-1.074276	-2.948079
C	-1.332334	-2.699662	-1.787620
C	1.223636	-1.407987	1.138087
C	1.502647	0.947246	0.724309
C	2.526973	0.342339	0.107341
C	2.455489	-1.104620	0.319585
C	1.197855	2.397741	0.745735
C	3.617436	0.993863	-0.689116
C	4.570532	1.702373	0.156869
C	5.340158	2.293000	0.866562
H	-3.745931	-0.991909	-1.317827
H	-3.711726	-1.092653	1.064369
H	-2.922626	2.582403	0.954217
H	-1.726721	2.065735	-0.227099
H	-3.232802	2.780733	-0.765368
H	-5.507063	-0.038651	-0.004524
H	-5.286488	1.424627	0.955285
H	-5.379693	1.527890	-0.802515
H	-1.425585	0.757545	-1.993266
H	0.597503	0.177812	2.508692
H	0.554806	-2.052232	0.562236
H	1.497325	-1.952476	2.042301
H	0.156623	-1.609334	-3.899170
H	0.404507	-0.021877	-3.164325
H	1.100718	-1.471730	-2.432552
H	-0.460883	-3.197748	-1.355168
H	-2.157174	-2.799909	-1.084361
H	-1.590545	-3.263519	-2.687978
H	2.091392	3.004298	0.607019
H	0.722354	2.688724	1.682208
H	0.503689	2.650407	-0.059497
H	4.146743	0.240543	-1.276651
H	3.188001	1.695810	-1.408230
H	6.026977	2.817429	1.492323

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	1.325675
O1	C12	1.429090
O2	C10	1.214067
O3	C18	1.215156
C4	C7	1.508974
C4	C8	1.511461
C4	C6	1.519814
C4	C5	1.489146
C5	C9	1.484314
C5	C6	1.535642
C5	H23	1.086593
C6	C10	1.470136
C6	H24	1.083631
C7	H25	1.091287
C7	H27	1.091557
C7	H26	1.085672
C8	H29	1.091573
C8	H28	1.090571
C8	H30	1.091652
C9	H31	1.085816
C9	C11	1.335232
C11	C14	1.496998
C11	C13	1.497480
C12	C15	1.525928
C12	H32	1.093396
C12	C16	1.505731
C13	H35	1.093205
C13	H37	1.093800
C13	H36	1.089827
C14	H39	1.088570
C14	H38	1.092946
C14	H40	1.093276
C15	C18	1.509781
C15	H34	1.090402
C15	H33	1.092698
C16	C17	1.340077
C16	C19	1.482327
C17	C20	1.499312
C17	C18	1.464188
C19	H42	1.089841
C19	H41	1.088835
C19	H43	1.092751
C20	H45	1.092826
C20	C21	1.458105
C20	H44	1.092179
C21	C22	1.202010
C22	H46	1.066922

Solvation input


CPCM Dielectric	-0.04107149Eh
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	-964.15689999	Eh
Nuclear Repulsion	1874.60028501	Eh
Electronic Energy	-2838.75718500	Eh
One Electron Energy	-5033.54144220	Eh
Two Electron Energy	2194.78425720	Eh
Potential Energy	-1923.94376481	Eh
Kinetic Energy	959.78686482	Eh
Virial Ratio	2.00455313
Dispersion correction	-0.026798976	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.33400	13.81707	-1.51693
y	5.68473	-3.52242	2.16231
z	-10.50298	9.70581	-0.79717
μ [Debye]			7.01286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15689999	Eh
Final Single Point Energy	-964.18369896
CPCM Dielectric	-0.04107149	Eh
Nuclear Repulsion	1874.60028501	Eh
Dispersion correction	-0.026798976	Eh

Report data

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