Prallethrin_RR_CONF21_water

Title:	Prallethrin_RR_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416637
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_RR_CONF21_water
O	0.512516	-0.939260	-0.121690
O	-0.677977	-0.882045	1.777411
O	4.985834	-1.572097	-0.892618
C	-3.042292	-1.507138	-0.207444
C	-3.060522	-0.057937	0.169162
C	-1.773613	-0.679306	-0.341790
C	-3.177220	-2.537614	0.886600
C	-3.677511	-1.944895	-1.505207
C	-3.724686	0.973597	-0.652970
C	-0.628070	-0.842140	0.568978
C	-4.575685	1.909674	-0.220108
C	1.750952	-1.129396	0.570695
C	-5.161578	2.908982	-1.172162
C	-5.022883	2.068547	1.200673
C	2.679914	-1.999957	-0.264288
C	2.478419	0.183572	0.726525
C	3.717090	0.122015	0.215964
C	3.948291	-1.192678	-0.386634
C	1.843228	1.339301	1.399637
C	4.755806	1.202412	0.213175
C	4.491012	2.209218	-0.807834
C	4.251447	3.031751	-1.651178
H	-3.068758	0.115011	1.240046
H	-1.500805	-0.438408	-1.363228
H	-2.613819	-3.441288	0.645921
H	-4.225840	-2.823750	0.986560
H	-2.846304	-2.181312	1.859225
H	-3.495754	-1.250598	-2.324267
H	-4.758159	-2.042435	-1.383837
H	-3.290399	-2.919232	-1.808320
H	-3.485153	0.963554	-1.712383
H	1.566660	-1.569872	1.552519
H	2.272534	-2.184962	-1.260573
H	2.878983	-2.970077	0.191574
H	-4.923894	3.930021	-0.862433
H	-4.796371	2.772167	-2.189734
H	-6.252256	2.840013	-1.191416
H	-4.644469	1.299223	1.870667
H	-4.713068	3.038967	1.596889
H	-6.114007	2.048773	1.258945
H	2.531427	2.173440	1.520730
H	1.468104	1.053370	2.383692
H	0.985333	1.696604	0.825235
H	4.801285	1.688276	1.190560
H	5.742313	0.765554	0.042072
H	4.035032	3.755933	-2.404202

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	1.336933
O1	C12	1.431528
O2	C10	1.210121
O3	C18	1.215102
C4	C5	1.497447
C4	C7	1.508979
C4	C6	1.520822
C4	C8	1.509743
C5	H23	1.084791
C5	C6	1.517665
C5	C9	1.476847
C6	H24	1.084339
C6	C10	1.472509
C7	H26	1.091545
C7	H27	1.087408
C7	H25	1.091776
C8	H28	1.089010
C8	H29	1.091808
C8	H30	1.091360
C9	C11	1.337090
C9	H31	1.086201
C11	C14	1.497947
C11	C13	1.499431
C12	C16	1.509098
C12	H32	1.091770
C12	C15	1.522512
C13	H35	1.093136
C13	H37	1.093026
C13	H36	1.089746
C14	H39	1.093018
C14	H40	1.092858
C14	H38	1.088094
C15	H34	1.090216
C15	C18	1.508459
C15	H33	1.092140
C16	C19	1.480627
C16	C17	1.341181
C17	C18	1.464580
C17	C20	1.498732
C19	H43	1.092514
C19	H41	1.088149
C19	H42	1.091256
C20	C21	1.458161
C20	H45	1.092391
C20	H44	1.092435
C21	C22	1.202157
C22	H46	1.066921

Solvation input


CPCM Dielectric	-0.03878789Eh
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	-964.16419663	Eh
Nuclear Repulsion	1742.59829593	Eh
Electronic Energy	-2706.76249256	Eh
One Electron Energy	-4769.92785907	Eh
Two Electron Energy	2063.16536651	Eh
Potential Energy	-1923.92627076	Eh
Kinetic Energy	959.76207413	Eh
Virial Ratio	2.00458668
Dispersion correction	-0.020826018	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.88746	29.84603	-2.04143
y	5.81660	-5.16188	0.65472
z	0.80223	-0.43370	0.36854
μ [Debye]			5.52915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16419663	Eh
Final Single Point Energy	-964.18502265
CPCM Dielectric	-0.03878789	Eh
Nuclear Repulsion	1742.59829593	Eh
Dispersion correction	-0.020826018	Eh

Report data

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