Prallethrin_RS_CONF2_gas

Title:	Prallethrin_RS_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416604
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_CONF2_gas
O	-0.178304	-0.756028	1.055152
O	-1.403957	1.121504	1.037448
O	4.020657	-1.487072	2.805326
C	-3.743271	-0.662748	0.079375
C	-2.997563	-0.300909	-1.159257
C	-2.246924	-0.889392	0.043045
C	-4.360197	0.396960	0.959024
C	-4.569885	-1.927884	0.027897
C	-2.788855	1.096546	-1.602394
C	-1.278129	-0.042368	0.762970
C	-1.978840	1.465095	-2.596222
C	0.906707	-0.106771	1.713806
C	-1.867820	2.898797	-3.017599
C	-1.120975	0.508225	-3.367705
C	1.628344	-1.090485	2.626329
C	1.951795	0.339982	0.718248
C	3.166354	-0.123342	1.037931
C	3.090447	-0.975284	2.237566
C	1.590603	1.211027	-0.428157
C	4.469326	0.135317	0.341658
C	4.495393	-0.376296	-1.022309
C	4.509252	-0.790885	-2.148234
H	-3.090442	-1.017036	-1.970346
H	-1.930121	-1.920122	-0.065513
H	-3.780257	1.312160	1.019013
H	-5.354821	0.645981	0.584403
H	-4.478894	0.018739	1.975716
H	-4.121393	-2.686494	-0.615005
H	-4.682702	-2.361577	1.023001
H	-5.568229	-1.716686	-0.359096
H	-3.355605	1.867592	-1.093657
H	0.533151	0.760049	2.265660
H	1.290056	-2.112689	2.445313
H	1.488919	-0.885912	3.687910
H	-2.121130	3.020653	-4.073844
H	-2.523512	3.547291	-2.438378
H	-0.844364	3.263462	-2.898536
H	-1.111266	-0.495868	-2.947783
H	-1.452418	0.435078	-4.406949
H	-0.086815	0.860093	-3.401050
H	0.964327	0.665569	-1.137708
H	2.467076	1.559955	-0.969792
H	1.007387	2.070640	-0.096258
H	4.683305	1.208252	0.327666
H	5.273252	-0.328649	0.918551
H	4.527511	-1.168391	-3.141728

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	1.425696
O1	C10	1.343241
O2	C10	1.202401
O3	C18	1.203980
C4	C7	1.509093
C4	C8	1.512121
C4	C6	1.513850
C4	C5	1.490375
C5	H23	1.085969
C5	C6	1.534699
C5	C9	1.480814
C6	C10	1.474553
C6	H24	1.083768
C7	H25	1.085136
C7	H26	1.091618
C7	H27	1.091239
C8	H29	1.091352
C8	H30	1.091356
C8	H28	1.090852
C9	H31	1.083758
C9	C11	1.334034
C11	C13	1.498461
C11	C14	1.498906
C12	H32	1.093373
C12	C16	1.510938
C12	C15	1.523533
C13	H36	1.089024
C13	H35	1.093009
C13	H37	1.092986
C14	H38	1.088408
C14	H39	1.093267
C14	H40	1.092891
C15	C18	1.517285
C15	H34	1.090066
C15	H33	1.091836
C16	C19	1.484393
C16	C17	1.338663
C17	C18	1.473327
C17	C20	1.499812
C19	H43	1.090519
C19	H41	1.092341
C19	H42	1.087807
C20	H44	1.094154
C20	C21	1.456995
C20	H45	1.092871
C21	C22	1.199910
C22	H46	1.062956

Total SCF energy

	Value	Units
Total Energy	-964.14650789	Eh
Nuclear Repulsion	1804.95856158	Eh
Electronic Energy	-2769.10506947	Eh
One Electron Energy	-4894.56406769	Eh
Two Electron Energy	2125.45899822	Eh
Potential Energy	-1923.97095715	Eh
Kinetic Energy	959.82444926	Eh
Virial Ratio	2.00450297
Dispersion correction	-0.023212940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.06634	19.90503	-1.16131
y	6.28286	-6.01407	0.26879
z	-14.74310	13.82512	-0.91798
μ [Debye]			3.82418

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14650789	Eh
Final Single Point Energy	-964.16972083
Nuclear Repulsion	1804.95856158	Eh
Dispersion correction	-0.023212940	Eh

Report data

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