Prallethrin_RS_CONF38_gas

Title:	Prallethrin_RS_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416596
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_CONF38_gas
O	-0.077569	-0.514939	1.205690
O	-1.100488	1.315528	0.419985
O	3.979650	-0.909906	3.341046
C	-3.625266	-0.492143	0.223079
C	-2.917453	-0.750691	-1.070487
C	-2.151622	-0.840155	0.252214
C	-4.118977	0.891961	0.564462
C	-4.543302	-1.580744	0.728813
C	-2.652952	0.299634	-2.071442
C	-1.095555	0.127158	0.612411
C	-2.890234	0.210073	-3.383402
C	1.064404	0.235331	1.616748
C	-2.567923	1.358723	-4.292917
C	-3.484223	-0.976345	-4.080794
C	1.656419	-0.367208	2.883362
C	2.167222	0.145989	0.587052
C	3.320887	-0.254486	1.137018
C	3.126752	-0.559784	2.566405
C	1.912761	0.522998	-0.826177
C	4.664112	-0.415405	0.487476
C	5.148644	0.798756	-0.156088
C	5.542781	1.796715	-0.693318
H	-3.100338	-1.734442	-1.488501
H	-1.922659	-1.850894	0.568871
H	-5.120463	1.026942	0.152494
H	-4.187846	1.015295	1.646556
H	-3.492546	1.690877	0.182244
H	-5.540843	-1.470372	0.300092
H	-4.180784	-2.576757	0.470188
H	-4.640738	-1.535755	1.815007
H	-2.232213	1.227514	-1.705044
H	0.783029	1.282162	1.758516
H	1.206340	-1.336965	3.104816
H	1.527844	0.258695	3.766586
H	-3.461021	1.712053	-4.814679
H	-2.139937	2.202210	-3.752780
H	-1.855282	1.059118	-5.065862
H	-2.814880	-1.338729	-4.865300
H	-3.705130	-1.812781	-3.421614
H	-4.417792	-0.697715	-4.576149
H	1.502153	1.532159	-0.885058
H	1.171190	-0.140912	-1.275777
H	2.815264	0.484647	-1.431064
H	5.381895	-0.729243	1.249756
H	4.631056	-1.224156	-0.248923
H	5.898776	2.683053	-1.159833

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	1.341851
O1	C12	1.426876
O2	C10	1.203859
O3	C18	1.204196
C4	C7	1.508654
C4	C6	1.514460
C4	C5	1.497050
C4	C8	1.511162
C5	C6	1.531025
C5	H23	1.084412
C5	C9	1.474807
C6	H24	1.083646
C6	C10	1.476724
C7	H27	1.084792
C7	H25	1.091289
C7	H26	1.091275
C8	H29	1.091031
C8	H28	1.091362
C8	H30	1.091483
C9	H31	1.082696
C9	C11	1.336250
C11	C13	1.500166
C11	C14	1.498922
C12	C16	1.511444
C12	H32	1.093218
C12	C15	1.522447
C13	H37	1.093190
C13	H36	1.089215
C13	H35	1.093024
C14	H40	1.092960
C14	H39	1.087632
C14	H38	1.093065
C15	C18	1.516386
C15	H33	1.091807
C15	H34	1.090124
C16	C19	1.484622
C16	C17	1.339323
C17	C20	1.500684
C17	C18	1.474463
C19	H43	1.087139
C19	H41	1.091087
C19	H42	1.092174
C20	H45	1.094283
C20	H44	1.093059
C20	C21	1.457097
C21	C22	1.199951
C22	H46	1.062998

Total SCF energy

	Value	Units
Total Energy	-964.14806649	Eh
Nuclear Repulsion	1760.07475931	Eh
Electronic Energy	-2724.22282580	Eh
One Electron Energy	-4804.75385613	Eh
Two Electron Energy	2080.53103033	Eh
Potential Energy	-1923.95875685	Eh
Kinetic Energy	959.81069036	Eh
Virial Ratio	2.00451899
Dispersion correction	-0.021361780	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.08135	24.78341	-1.29794
y	-0.24223	-0.08759	-0.32981
z	-18.42980	17.36190	-1.06790
μ [Debye]			4.35369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.14806649	Eh
Final Single Point Energy	-964.16942827
Nuclear Repulsion	1760.07475931	Eh
Dispersion correction	-0.021361780	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License