Prallethrin_RS_CONF58_gas

Title:	Prallethrin_RS_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416584
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_CONF58_gas
O	-0.623894	0.181219	0.898821
O	-1.517806	-1.312855	2.293151
O	3.121418	-1.639059	-0.732221
C	-3.354899	0.867976	-0.147043
C	-2.989928	-0.391692	-0.859743
C	-2.919226	-0.327565	0.671188
C	-2.520090	2.119172	-0.283276
C	-4.831390	1.181797	-0.041512
C	-1.776259	-0.520117	-1.704050
C	-1.641778	-0.536146	1.383319
C	-1.228831	-1.675529	-2.085547
C	0.678734	-0.113836	1.398062
C	-0.033636	-1.710268	-2.988956
C	-1.736261	-3.015710	-1.647570
C	1.258276	-1.397125	0.810726
C	1.584010	0.988823	0.907380
C	2.557821	0.519676	0.119667
C	2.422611	-0.939984	-0.043423
C	1.346990	2.392280	1.329868
C	3.660608	1.278489	-0.556596
C	4.496489	2.027254	0.372431
C	5.179773	2.646088	1.140488
H	-3.833920	-0.981252	-1.207480
H	-3.719198	-0.848609	1.184269
H	-1.471490	1.932188	-0.489511
H	-2.914218	2.726569	-1.100247
H	-2.579554	2.718930	0.626639
H	-5.175576	1.710763	-0.931989
H	-5.436596	0.280078	0.059827
H	-5.035332	1.815406	0.823365
H	-1.326518	0.398962	-2.064504
H	0.654437	-0.137195	2.491542
H	0.535012	-1.946380	0.207152
H	1.612450	-2.080987	1.583315
H	0.284908	-0.711508	-3.285010
H	0.815505	-2.202107	-2.507734
H	-0.246109	-2.277886	-3.898399
H	-2.083729	-3.599657	-2.503694
H	-0.934493	-3.598582	-1.186452
H	-2.550847	-2.953052	-0.928678
H	1.998397	3.097495	0.819202
H	1.528105	2.494797	2.402717
H	0.309937	2.682500	1.155714
H	4.280209	0.570190	-1.112500
H	3.245060	1.965396	-1.300148
H	5.792060	3.183060	1.823842

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	1.336203
O1	C12	1.425882
O2	C10	1.202680
O3	C18	1.204774
C4	C6	1.512822
C4	C8	1.513158
C4	C7	1.510284
C4	C5	1.492618
C5	C6	1.533904
C5	C9	1.484028
C5	H23	1.086657
C6	H24	1.083833
C6	C10	1.477332
C7	H25	1.084923
C7	H26	1.091655
C7	H27	1.091417
C8	H30	1.091359
C8	H29	1.090707
C8	H28	1.091429
C9	C11	1.334239
C9	H31	1.084850
C11	C14	1.498464
C11	C13	1.498615
C12	C15	1.525668
C12	H32	1.093999
C12	C16	1.508692
C13	H37	1.092896
C13	H36	1.092941
C13	H35	1.089330
C14	H39	1.093253
C14	H38	1.093013
C14	H40	1.088247
C15	H34	1.090871
C15	H33	1.090456
C15	C18	1.514670
C16	C19	1.484711
C16	C17	1.337497
C17	C18	1.474953
C17	C20	1.499756
C19	H42	1.092848
C19	H43	1.090888
C19	H41	1.087400
C20	H44	1.092988
C20	H45	1.094254
C20	C21	1.456859
C21	C22	1.199893
C22	H46	1.063112

Total SCF energy

	Value	Units
Total Energy	-964.14321694	Eh
Nuclear Repulsion	1864.79667017	Eh
Electronic Energy	-2828.93988711	Eh
One Electron Energy	-5014.09427032	Eh
Two Electron Energy	2185.15438321	Eh
Potential Energy	-1923.97458449	Eh
Kinetic Energy	959.83136756	Eh
Virial Ratio	2.00449230
Dispersion correction	-0.025974277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31721	14.43481	-0.88241
y	3.88312	-2.67555	1.20757
z	-8.96690	8.79944	-0.16746
μ [Debye]			3.82530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14321694	Eh
Final Single Point Energy	-964.16919121
Nuclear Repulsion	1864.79667017	Eh
Dispersion correction	-0.025974277	Eh

Report data

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