Prallethrin_RS_CONF5_water

Title:	Prallethrin_RS_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409691
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_CONF5_water
O	-0.157365	-0.720771	0.945614
O	-1.409439	1.138535	0.920730
O	4.012062	-1.461800	2.760347
C	-3.733656	-0.746775	0.069201
C	-3.077464	-0.327843	-1.198530
C	-2.226939	-0.894239	-0.053215
C	-4.353396	0.266427	0.999418
C	-4.483884	-2.058266	0.059211
C	-2.984274	1.088429	-1.628547
C	-1.268205	-0.031311	0.647046
C	-2.122253	1.550129	-2.538780
C	0.919641	-0.071701	1.624721
C	-2.128998	2.986556	-2.962289
C	-1.088180	0.698054	-3.207091
C	1.627627	-1.058561	2.543018
C	1.978130	0.379321	0.648437
C	3.191880	-0.072933	0.997644
C	3.085992	-0.932871	2.177727
C	1.640340	1.229861	-0.514939
C	4.496813	0.204233	0.313176
C	4.639607	-0.564951	-0.916952
C	4.731767	-1.196894	-1.935420
H	-3.156941	-1.040763	-2.014351
H	-1.875725	-1.907937	-0.203393
H	-5.405147	0.397121	0.738077
H	-4.316552	-0.090104	2.030194
H	-3.887996	1.247199	0.971452
H	-4.034087	-2.780295	-0.623030
H	-4.501588	-2.504666	1.055069
H	-5.518054	-1.904075	-0.254418
H	-3.694572	1.785960	-1.195288
H	0.546474	0.790163	2.182214
H	1.301245	-2.083602	2.352813
H	1.467502	-0.855029	3.601702
H	-2.256380	3.075975	-4.044121
H	-2.923771	3.555231	-2.480149
H	-1.176285	3.466787	-2.724098
H	-0.101169	1.158751	-3.124141
H	-1.024605	-0.307825	-2.795932
H	-1.293634	0.610968	-4.277241
H	1.017948	0.673566	-1.218901
H	2.524805	1.567684	-1.051096
H	1.065976	2.104445	-0.206581
H	4.582750	1.268385	0.080964
H	5.324789	-0.030271	0.985609
H	4.812843	-1.754199	-2.841407

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	1.429133
O1	C10	1.341068
O2	C10	1.209706
O3	C18	1.215244
C4	C7	1.508628
C4	C6	1.518857
C4	C8	1.510944
C4	C5	1.487694
C5	C6	1.534908
C5	H23	1.086340
C5	C9	1.483046
C6	C10	1.467713
C6	H24	1.083277
C7	H27	1.085953
C7	H25	1.091586
C7	H26	1.091316
C8	H29	1.091476
C8	H30	1.091625
C8	H28	1.090457
C9	H31	1.085719
C9	C11	1.335953
C11	C14	1.497324
C11	C13	1.497574
C12	H32	1.092182
C12	C16	1.508957
C12	C15	1.522631
C13	H36	1.089731
C13	H35	1.092970
C13	H37	1.093169
C14	H38	1.092389
C14	H39	1.088525
C14	H40	1.093168
C15	C18	1.508663
C15	H34	1.089898
C15	H33	1.092434
C16	C19	1.480191
C16	C17	1.341517
C17	C18	1.464002
C17	C20	1.499389
C19	H43	1.090814
C19	H42	1.088057
C19	H41	1.091970
C20	H44	1.092578
C20	H45	1.092109
C20	C21	1.457823
C21	C22	1.202132
C22	H46	1.066759

Solvation input


CPCM Dielectric	-0.03973549Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-964.16036422	Eh
Nuclear Repulsion	1803.28897516	Eh
Electronic Energy	-2767.44933937	Eh
One Electron Energy	-4891.48258763	Eh
Two Electron Energy	2124.03324825	Eh
Potential Energy	-1923.93537437	Eh
Kinetic Energy	959.77501016	Eh
Virial Ratio	2.00456915
Dispersion correction	-0.023315984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.28446	19.69853	-1.58593
y	6.39344	-6.01265	0.38079
z	-14.07771	12.67174	-1.40597
μ [Debye]			5.47338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16036422	Eh
Final Single Point Energy	-964.1836802
CPCM Dielectric	-0.03973549	Eh
Nuclear Repulsion	1803.28897516	Eh
Dispersion correction	-0.023315984	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License