Prallethrin_RS_CONF13_gas

Title:	Prallethrin_RS_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405649
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_CONF13_gas
O	-0.419657	-0.352852	0.559777
O	-1.534670	-0.604368	2.485310
O	3.915750	-1.242862	-0.605332
C	-2.824536	1.208114	-0.435661
C	-2.945311	-0.196847	-0.922014
C	-2.732987	0.072644	0.568032
C	-1.628489	2.059918	-0.787970
C	-4.099680	2.017743	-0.354912
C	-1.932467	-0.844626	-1.790352
C	-1.521317	-0.324610	1.315238
C	-1.859186	-2.154810	-2.026866
C	0.821445	-0.757278	1.130390
C	-0.843603	-2.719284	-2.973354
C	-2.760169	-3.161551	-1.378988
C	1.617259	-1.573152	0.118194
C	1.677257	0.452360	1.417535
C	2.865238	0.375113	0.806267
C	2.953632	-0.863209	0.011451
C	1.175853	1.541666	2.292632
C	3.995309	1.359282	0.856279
C	3.626080	2.663364	0.321172
C	3.305902	3.735188	-0.113440
H	-3.963852	-0.513058	-1.131298
H	-3.611530	-0.049877	1.190811
H	-1.471237	2.825614	-0.025656
H	-0.700540	1.507288	-0.894822
H	-1.815364	2.577333	-1.730843
H	-4.962136	1.399162	-0.103914
H	-4.020701	2.798772	0.403293
H	-4.307698	2.500735	-1.311480
H	-1.228872	-0.192617	-2.297305
H	0.635563	-1.312245	2.053584
H	1.123740	-1.577358	-0.856049
H	1.755607	-2.613813	0.412980
H	-1.324545	-3.274406	-3.782763
H	-0.224963	-1.943826	-3.424022
H	-0.182157	-3.426139	-2.465358
H	-3.404065	-3.644310	-2.119110
H	-2.174183	-3.957736	-0.913691
H	-3.396948	-2.730413	-0.608684
H	0.423993	2.133419	1.764799
H	1.966891	2.224712	2.595292
H	0.692516	1.136416	3.182379
H	4.348397	1.478417	1.885166
H	4.837860	0.956515	0.288620
H	3.031785	4.683097	-0.508562

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	C12	1.424603
O1	C10	1.336104
O2	C10	1.203126
O3	C18	1.204254
C4	C5	1.491657
C4	C8	1.512618
C4	C7	1.510040
C4	C6	1.518247
C5	C6	1.529034
C5	H23	1.086837
C5	C9	1.483065
C6	H24	1.083837
C6	C10	1.477928
C7	H26	1.085314
C7	H27	1.091627
C7	H25	1.091852
C8	H29	1.091384
C8	H28	1.090630
C8	H30	1.091593
C9	C11	1.333376
C9	H31	1.084971
C11	C14	1.498347
C11	C13	1.498626
C12	C16	1.509334
C12	C15	1.524307
C12	H32	1.093082
C13	H35	1.092982
C13	H36	1.089565
C13	H37	1.093259
C14	H39	1.092608
C14	H40	1.088456
C14	H38	1.093361
C15	H34	1.090419
C15	H33	1.092121
C15	C18	1.517006
C16	C19	1.484516
C16	C17	1.338251
C17	C18	1.474106
C17	C20	1.499383
C19	H41	1.092736
C19	H42	1.088070
C19	H43	1.090638
C20	C21	1.457155
C20	H45	1.092863
C20	H44	1.094291
C21	C22	1.200087
C22	H46	1.062917

Total SCF energy

	Value	Units
Total Energy	-964.14284509	Eh
Nuclear Repulsion	1848.49856169	Eh
Electronic Energy	-2812.64140678	Eh
One Electron Energy	-4981.46493521	Eh
Two Electron Energy	2168.82352843	Eh
Potential Energy	-1923.96991798	Eh
Kinetic Energy	959.82707289	Eh
Virial Ratio	2.00449641
Dispersion correction	-0.024955045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.82744	15.76535	-1.06209
y	0.85416	-0.38481	0.46935
z	-8.38158	8.29723	-0.08435
μ [Debye]			2.95924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14284509	Eh
Final Single Point Energy	-964.16780014
Nuclear Repulsion	1848.49856169	Eh
Dispersion correction	-0.024955045	Eh

Report data

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