Prallethrin_RR_CONF82_gas

Title:	Prallethrin_RR_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409869
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_CONF82_gas
O	0.198908	-0.941969	-0.267630
O	-0.335244	-2.714778	0.994146
O	4.075010	0.165000	-2.443023
C	-2.221449	0.376578	1.109521
C	-2.527672	-0.012384	-0.305951
C	-1.973169	-1.048092	0.639704
C	-1.078936	1.324509	1.384455
C	-3.372219	0.553211	2.070568
C	-3.918031	-0.156265	-0.810659
C	-0.636299	-1.665087	0.491143
C	-4.643713	0.837025	-1.325555
C	1.527439	-1.417709	-0.486765
C	-6.028957	0.605330	-1.848148
C	-4.143478	2.245254	-1.433829
C	2.009437	-0.981439	-1.865077
C	2.491347	-0.778349	0.485442
C	3.484904	-0.144325	-0.148829
C	3.312829	-0.248581	-1.608035
C	2.299266	-0.907514	1.951744
C	4.644716	0.591727	0.452714
C	4.226871	1.743202	1.241810
C	3.868307	2.681524	1.897883
H	-1.812698	0.358460	-1.034471
H	-2.685038	-1.769806	1.026152
H	-0.629896	1.124234	2.359842
H	-1.454083	2.349616	1.409405
H	-0.292386	1.283624	0.635571
H	-4.176467	-0.160404	1.897100
H	-3.799746	1.552845	1.971443
H	-3.034382	0.434814	3.101543
H	-4.356582	-1.149048	-0.768321
H	1.546257	-2.504401	-0.370759
H	1.298801	-0.301146	-2.338281
H	2.163047	-1.813831	-2.552274
H	-6.755135	1.237632	-1.331518
H	-6.095698	0.858676	-2.909122
H	-6.342992	-0.431147	-1.731798
H	-4.833216	2.938077	-0.945688
H	-3.161617	2.383383	-0.985043
H	-4.081916	2.557288	-2.479550
H	3.165963	-0.560066	2.509914
H	2.086573	-1.940781	2.227248
H	1.445245	-0.311357	2.280689
H	5.236873	-0.080671	1.080589
H	5.306791	0.921533	-0.351705
H	3.554450	3.519315	2.471610

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	1.428056
O1	C10	1.340226
O2	C10	1.202288
O3	C18	1.203816
C4	C8	1.509663
C4	C6	1.520545
C4	C5	1.499542
C4	C7	1.509801
C5	C9	1.486112
C5	H23	1.086027
C5	C6	1.508121
C6	C10	1.479856
C6	H24	1.084883
C7	H25	1.092303
C7	H26	1.091880
C7	H27	1.086812
C8	H29	1.091729
C8	H30	1.091357
C8	H28	1.089106
C9	H31	1.086157
C9	C11	1.333551
C11	C13	1.498562
C11	C14	1.498355
C12	C16	1.510989
C12	H32	1.093028
C12	C15	1.523941
C13	H35	1.092725
C13	H36	1.092842
C13	H37	1.089238
C14	H40	1.093018
C14	H39	1.088366
C14	H38	1.092714
C15	H33	1.091661
C15	H34	1.090281
C15	C18	1.517228
C16	C19	1.484460
C16	C17	1.338447
C17	C18	1.473011
C17	C20	1.499597
C19	H42	1.090313
C19	H41	1.087859
C19	H43	1.092227
C20	H45	1.092797
C20	C21	1.457107
C20	H44	1.094073
C21	C22	1.199770
C22	H46	1.062809

Total SCF energy

	Value	Units
Total Energy	-964.14651494	Eh
Nuclear Repulsion	1788.00757322	Eh
Electronic Energy	-2752.15408816	Eh
One Electron Energy	-4860.39151882	Eh
Two Electron Energy	2108.23743066	Eh
Potential Energy	-1923.96904604	Eh
Kinetic Energy	959.82253111	Eh
Virial Ratio	2.00450498
Dispersion correction	-0.023438478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.15516	25.03404	-1.12112
y	9.95101	-9.57515	0.37586
z	4.79150	-4.17811	0.61339
μ [Debye]			3.38587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14651494	Eh
Final Single Point Energy	-964.16995342
Nuclear Repulsion	1788.00757322	Eh
Dispersion correction	-0.023438478	Eh

Report data

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