Prallethrin_RR_CONF65_gas

Title:	Prallethrin_RR_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405728
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_CONF65_gas
O	0.492027	0.035407	0.179281
O	-0.808131	-1.122167	1.579608
O	4.541726	-2.189267	0.531899
C	-2.721092	-1.215613	-0.903271
C	-3.186915	-0.161188	0.053598
C	-1.743826	-0.164662	-0.405188
C	-2.632516	-2.640926	-0.415344
C	-3.114727	-1.115673	-2.357752
C	-4.070250	0.951041	-0.349576
C	-0.680136	-0.484466	0.567747
C	-5.228798	1.291122	0.219177
C	1.613896	-0.197210	1.027178
C	-6.018882	2.462473	-0.284032
C	-5.850293	0.570776	1.376852
C	2.211790	-1.594549	0.899587
C	2.708997	0.742207	0.594221
C	3.859137	0.095132	0.376193
C	3.677705	-1.353077	0.590281
C	2.446371	2.199216	0.486937
C	5.187351	0.669996	-0.017475
C	5.143824	1.390641	-1.283136
C	5.093881	1.991438	-2.320617
H	-3.312990	-0.517380	1.070279
H	-1.466949	0.585660	-1.137672
H	-2.409439	-2.715001	0.645710
H	-1.863363	-3.192788	-0.959724
H	-3.583936	-3.145778	-0.592101
H	-2.431715	-1.696826	-2.979361
H	-3.109411	-0.092924	-2.731614
H	-4.120389	-1.512456	-2.506283
H	-3.731860	1.550410	-1.189985
H	1.331124	0.016818	2.063470
H	1.760726	-2.146654	0.072170
H	2.088759	-2.202652	1.794833
H	-7.015971	2.154951	-0.609000
H	-6.164432	3.205322	0.504281
H	-5.531828	2.958158	-1.123018
H	-6.845833	0.208193	1.108856
H	-5.274298	-0.285417	1.719686
H	-5.984428	1.244721	2.226470
H	3.360352	2.778012	0.376031
H	1.906945	2.561595	1.364125
H	1.816948	2.407030	-0.380038
H	5.556109	1.339826	0.765561
H	5.913849	-0.143484	-0.087743
H	5.058152	2.518183	-3.243225

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	1.339828
O1	C12	1.425353
O2	C10	1.202875
O3	C18	1.203808
C4	C5	1.498133
C4	C8	1.510116
C4	C7	1.509117
C4	C6	1.519090
C5	C9	1.476443
C5	H23	1.084623
C5	C6	1.514266
C6	H24	1.084517
C6	C10	1.476588
C7	H27	1.091475
C7	H25	1.086778
C7	H26	1.092015
C8	H30	1.091263
C8	H28	1.091165
C8	H29	1.088952
C9	H31	1.086296
C9	C11	1.334679
C11	C13	1.499838
C11	C14	1.498454
C12	C15	1.525226
C12	H32	1.095294
C12	C16	1.506387
C13	H36	1.092908
C13	H37	1.089414
C13	H35	1.092868
C14	H40	1.092724
C14	H38	1.092881
C14	H39	1.087369
C15	C18	1.517526
C15	H34	1.089216
C15	H33	1.092198
C16	C17	1.337559
C16	C19	1.484371
C17	C20	1.499865
C17	C18	1.475148
C19	H41	1.087505
C19	H42	1.091677
C19	H43	1.091332
C20	C21	1.457094
C20	H44	1.094441
C20	H45	1.092926
C21	C22	1.199924
C22	H46	1.062987

Total SCF energy

	Value	Units
Total Energy	-964.15094343	Eh
Nuclear Repulsion	1734.26891125	Eh
Electronic Energy	-2698.41985469	Eh
One Electron Energy	-4753.11345269	Eh
Two Electron Energy	2054.69359801	Eh
Potential Energy	-1923.97872778	Eh
Kinetic Energy	959.82778434	Eh
Virial Ratio	2.00450410
Dispersion correction	-0.020696206	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.40459	30.15816	-1.24643
y	5.85703	-4.56489	1.29214
z	-4.08588	3.82589	-0.26000
μ [Debye]			4.61096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15094343	Eh
Final Single Point Energy	-964.17163964
Nuclear Repulsion	1734.26891125	Eh
Dispersion correction	-0.020696206	Eh

Report data

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