Prallethrin_RS_CONF59_gas

Title:	Prallethrin_RS_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462597
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF59_gas
O	-0.503969	-0.221563	0.381814
O	-1.378357	-0.423295	2.432613
O	3.682531	-0.871289	-1.283719
C	-3.157446	1.039546	-0.414815
C	-3.190842	-0.397739	-0.811975
C	-2.837256	-0.019602	0.624176
C	-2.093117	1.966174	-0.952204
C	-4.483764	1.738200	-0.218508
C	-2.231858	-0.992381	-1.777992
C	-1.516890	-0.238892	1.251979
C	-1.903821	-2.283086	-1.836817
C	0.819429	-0.493999	0.835321
C	-0.982964	-2.806687	-2.897099
C	-2.400004	-3.303136	-0.858519
C	1.556417	-1.333952	-0.200998
C	1.612341	0.786357	0.940776
C	2.730717	0.738116	0.206479
C	2.800440	-0.533904	-0.536706
C	1.131794	1.897572	1.799616
C	3.807996	1.774885	0.076964
C	4.445956	2.101083	1.345715
C	4.961460	2.372152	2.394677
H	-4.189958	-0.822133	-0.878644
H	-3.622992	-0.186891	1.351910
H	-1.893693	2.769861	-0.240589
H	-1.150109	1.475588	-1.172693
H	-2.447634	2.431547	-1.873815
H	-5.249477	1.062505	0.164351
H	-4.390081	2.565682	0.486745
H	-4.846527	2.145416	-1.164048
H	-1.808929	-0.321674	-2.519666
H	0.777950	-0.983806	1.811471
H	0.950670	-1.474149	-1.098288
H	1.828430	-2.325267	0.163667
H	-0.638906	-2.019979	-3.567491
H	-0.102674	-3.283653	-2.457529
H	-1.474936	-3.571208	-3.503490
H	-2.962083	-4.091667	-1.365113
H	-1.560676	-3.795221	-0.360081
H	-3.038727	-2.879345	-0.086262
H	1.875613	2.682759	1.914800
H	0.860940	1.530605	2.790743
H	0.228867	2.343079	1.375109
H	4.563178	1.405877	-0.621582
H	3.402245	2.688531	-0.367591
H	5.425757	2.603334	3.322681

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	1.425227
O1	C10	1.335476
O2	C10	1.202952
O3	C18	1.204135
C4	C7	1.510041
C4	C6	1.517833
C4	C8	1.511877
C4	C5	1.491523
C5	H23	1.087560
C5	C9	1.485408
C5	C6	1.526611
C6	C10	1.478374
C6	H24	1.083957
C7	H25	1.091824
C7	H27	1.091614
C7	H26	1.085612
C8	H29	1.091277
C8	H28	1.090624
C8	H30	1.091544
C9	C11	1.333037
C9	H31	1.085724
C11	C13	1.498777
C11	C14	1.497921
C12	C16	1.509683
C12	C15	1.524018
C12	H32	1.092932
C13	H35	1.089363
C13	H36	1.093448
C13	H37	1.092812
C14	H39	1.093188
C14	H40	1.088093
C14	H38	1.092864
C15	H34	1.090723
C15	H33	1.091657
C15	C18	1.516697
C16	C19	1.484362
C16	C17	1.338762
C17	C18	1.474863
C17	C20	1.500731
C19	H41	1.087682
C19	H42	1.091036
C19	H43	1.092685
C20	C21	1.457095
C20	H44	1.092901
C20	H45	1.094080
C21	C22	1.199810
C22	H46	1.063113

Total SCF energy

	Value	Units
Total Energy	-964.14240761	Eh
Nuclear Repulsion	1843.12913901	Eh
Electronic Energy	-2807.27154662	Eh
One Electron Energy	-4970.67201079	Eh
Two Electron Energy	2163.40046417	Eh
Potential Energy	-1923.97171479	Eh
Kinetic Energy	959.82930718	Eh
Virial Ratio	2.00449361
Dispersion correction	-0.025160033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.08321	16.85931	-1.22390
y	-0.05775	0.53472	0.47697
z	-7.69713	7.50175	-0.19538
μ [Debye]			3.37554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14240761	Eh
Final Single Point Energy	-964.16756764
Nuclear Repulsion	1843.12913901	Eh
Dispersion correction	-0.025160033	Eh

Report data

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