Prallethrin_RR_CONF69_water

Title:	Prallethrin_RR_CONF69_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/445771
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_CONF69_water
O	0.313164	-1.704351	-0.483580
O	0.255999	0.491961	-0.055322
O	3.991327	0.667330	-2.204647
C	-2.410983	-0.409950	1.399494
C	-2.714502	0.348476	0.142606
C	-1.743488	-0.816005	0.094653
C	-1.615665	0.282648	2.478762
C	-3.415770	-1.392058	1.951325
C	-3.997854	0.231398	-0.576322
C	-0.312780	-0.571658	-0.147507
C	-4.691124	1.224659	-1.143564
C	1.716557	-1.680626	-0.752853
C	-5.978319	0.944592	-1.860051
C	-4.289970	2.667924	-1.138194
C	2.144433	-0.892550	-1.987189
C	2.545502	-1.127526	0.378334
C	3.470774	-0.266452	-0.069430
C	3.305612	-0.055489	-1.507616
C	2.321766	-1.571094	1.773287
C	4.497497	0.464426	0.741020
C	3.910048	1.615727	1.416718
C	3.397956	2.549263	1.974927
H	-2.234743	1.320013	0.094911
H	-2.119097	-1.738978	-0.333023
H	-2.298962	0.742120	3.195402
H	-0.968507	1.070585	2.099553
H	-0.997117	-0.430268	3.028259
H	-3.931426	-1.955207	1.175022
H	-4.170253	-0.873075	2.545619
H	-2.920382	-2.112418	2.604664
H	-4.404631	-0.772360	-0.658817
H	1.959947	-2.738229	-0.871353
H	1.358102	-0.248975	-2.384458
H	2.461294	-1.544167	-2.802471
H	-6.229732	-0.115822	-1.858058
H	-6.808246	1.489907	-1.403222
H	-5.927386	1.277578	-2.899934
H	-5.078275	3.280638	-0.694150
H	-3.370395	2.870280	-0.593438
H	-4.158876	3.032859	-2.159889
H	1.436082	-1.085666	2.192492
H	3.162608	-1.326871	2.420078
H	2.145452	-2.646454	1.819136
H	4.940979	-0.200477	1.485948
H	5.316459	0.797113	0.099373
H	2.943959	3.380124	2.466428

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	1.337066
O1	C12	1.429190
O2	C10	1.209666
O3	C18	1.215946
C4	C7	1.508987
C4	C8	1.509520
C4	C6	1.520868
C4	C5	1.499033
C5	H23	1.084586
C5	C9	1.475655
C5	C6	1.516965
C6	H24	1.084374
C6	C10	1.471486
C7	H26	1.087868
C7	H25	1.091596
C7	H27	1.092153
C8	H28	1.088891
C8	H30	1.091412
C8	H29	1.091684
C9	H31	1.086187
C9	C11	1.337518
C11	C14	1.497988
C11	C13	1.499554
C12	H32	1.091698
C12	C15	1.525689
C12	C16	1.507532
C13	H37	1.093083
C13	H36	1.093087
C13	H35	1.089812
C14	H38	1.092711
C14	H39	1.087808
C14	H40	1.092806
C15	H34	1.090729
C15	C18	1.509635
C15	H33	1.091021
C16	C17	1.340921
C16	C19	1.480778
C17	C20	1.498390
C17	C18	1.462930
C19	H42	1.088576
C19	H41	1.093531
C19	H43	1.090682
C20	C21	1.458478
C20	H44	1.092561
C20	H45	1.092287
C21	C22	1.202217
C22	H46	1.066779

Solvation input


CPCM Dielectric	-0.04493438Eh
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	-964.16209790	Eh
Nuclear Repulsion	1792.86864225	Eh
Electronic Energy	-2757.03074015	Eh
One Electron Energy	-4871.30225840	Eh
Two Electron Energy	2114.27151825	Eh
Potential Energy	-1923.93375511	Eh
Kinetic Energy	959.77165721	Eh
Virial Ratio	2.00457446
Dispersion correction	-0.022440412	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.71210	25.99308	-1.71902
y	0.52233	-2.91150	-2.38917
z	7.78763	-6.40719	1.38044
μ [Debye]			8.26330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1620979	Eh
Final Single Point Energy	-964.18453831
CPCM Dielectric	-0.04493438	Eh
Nuclear Repulsion	1792.86864225	Eh
Dispersion correction	-0.022440412	Eh

Report data

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