Prallethrin_RR_CONF9_gas

Title:	Prallethrin_RR_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416684
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_CONF9_gas
O	0.516229	-1.002699	-0.151677
O	-0.662465	-0.922825	1.755032
O	5.047416	-1.673756	-0.734121
C	-3.068147	-1.532681	-0.163593
C	-3.027606	-0.070652	0.159531
C	-1.776933	-0.757065	-0.354705
C	-3.215655	-2.515618	0.972562
C	-3.756864	-1.991178	-1.427649
C	-3.681040	0.957964	-0.671999
C	-0.619984	-0.902497	0.552524
C	-4.470486	1.945900	-0.244622
C	1.752176	-1.146670	0.547319
C	-5.049296	2.937611	-1.209492
C	-4.850910	2.175442	1.186572
C	2.696739	-2.049686	-0.235286
C	2.470953	0.178187	0.644141
C	3.723538	0.093826	0.180015
C	3.991817	-1.264012	-0.325298
C	1.800869	1.366411	1.228701
C	4.773232	1.164290	0.145353
C	4.396256	2.296838	-0.690198
C	4.075910	3.229871	-1.373224
H	-2.989175	0.138900	1.222837
H	-1.509433	-0.562227	-1.387456
H	-2.750405	-3.471428	0.723174
H	-4.275109	-2.704909	1.154424
H	-2.776206	-2.162000	1.901472
H	-3.403911	-2.982263	-1.717070
H	-3.588462	-1.324923	-2.272379
H	-4.834952	-2.054072	-1.270385
H	-3.485248	0.903959	-1.738909
H	1.559894	-1.533839	1.551415
H	2.318352	-2.229524	-1.243763
H	2.859059	-3.022308	0.229250
H	-4.744955	3.956064	-0.955000
H	-4.738870	2.743600	-2.235439
H	-6.141730	2.923430	-1.180648
H	-4.478803	1.412912	1.866916
H	-4.480036	3.142757	1.535022
H	-5.938158	2.204692	1.291874
H	1.327409	1.117615	2.179289
H	1.009557	1.722438	0.565212
H	2.490483	2.193898	1.380299
H	4.986227	1.518239	1.158530
H	5.703962	0.730316	-0.228400
H	3.794940	4.051037	-1.986971

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	1.340492
O1	C12	1.427196
O2	C10	1.203430
O3	C18	1.203875
C4	C5	1.497859
C4	C7	1.509560
C4	C6	1.518334
C4	C8	1.510757
C5	H23	1.084439
C5	C6	1.516504
C5	C9	1.475286
C6	H24	1.084478
C6	C10	1.477412
C7	H26	1.091489
C7	H27	1.086754
C7	H25	1.091890
C8	H29	1.088955
C8	H30	1.091312
C8	H28	1.091142
C9	C11	1.334876
C9	H31	1.086070
C11	C14	1.498575
C11	C13	1.499829
C12	C16	1.510384
C12	H32	1.093198
C12	C15	1.523190
C13	H35	1.092994
C13	H37	1.092907
C13	H36	1.089299
C14	H39	1.093007
C14	H40	1.092727
C14	H38	1.087559
C15	C18	1.517436
C15	H33	1.092037
C15	H34	1.090016
C16	C19	1.484116
C16	C17	1.338469
C17	C18	1.473445
C17	C20	1.499651
C19	H42	1.092313
C19	H43	1.087789
C19	H41	1.090725
C20	C21	1.457025
C20	H45	1.092833
C20	H44	1.094155
C21	C22	1.199874
C22	H46	1.062988

Total SCF energy

	Value	Units
Total Energy	-964.15061350	Eh
Nuclear Repulsion	1744.70281079	Eh
Electronic Energy	-2708.85342429	Eh
One Electron Energy	-4773.94353547	Eh
Two Electron Energy	2065.09011117	Eh
Potential Energy	-1923.96953751	Eh
Kinetic Energy	959.81892401	Eh
Virial Ratio	2.00451303
Dispersion correction	-0.020847602	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.75471	30.25521	-1.49950
y	6.34765	-5.81777	0.52988
z	0.41063	-0.28253	0.12809
μ [Debye]			4.05548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.1506135	Eh
Final Single Point Energy	-964.1714611
Nuclear Repulsion	1744.70281079	Eh
Dispersion correction	-0.020847602	Eh

Report data

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