Prallethrin_RS_CONF59_water

Title:	Prallethrin_RS_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462679
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RS_CONF59_water
O	-0.519056	-0.296697	0.353639
O	-1.391618	-0.412837	2.408116
O	3.861481	-0.894254	-0.996658
C	-3.168355	1.027948	-0.432468
C	-3.232019	-0.403092	-0.838324
C	-2.850855	-0.048550	0.597300
C	-2.095166	1.937893	-0.978430
C	-4.474815	1.748775	-0.196768
C	-2.293245	-1.001933	-1.821859
C	-1.532210	-0.267484	1.211566
C	-1.920541	-2.283226	-1.841962
C	0.817173	-0.479281	0.822099
C	-0.999594	-2.811688	-2.898012
C	-2.346380	-3.278599	-0.808353
C	1.613107	-1.309787	-0.175330
C	1.540704	0.842932	0.895580
C	2.707002	0.797238	0.234120
C	2.876443	-0.515044	-0.394176
C	0.991577	1.976007	1.674915
C	3.744533	1.875357	0.138671
C	4.547704	1.967112	1.352270
C	5.188723	2.036590	2.366750
H	-4.236938	-0.816644	-0.880113
H	-3.636588	-0.208169	1.326412
H	-1.845191	2.715570	-0.254373
H	-1.175140	1.430622	-1.254472
H	-2.470031	2.436565	-1.874345
H	-5.242531	1.082049	0.197388
H	-4.346969	2.568167	0.513023
H	-4.849826	2.174046	-1.129682
H	-1.913967	-0.343316	-2.598243
H	0.809679	-0.947689	1.808548
H	1.084526	-1.400288	-1.128128
H	1.831074	-2.317970	0.176143
H	-0.693889	-2.037411	-3.601216
H	-0.097549	-3.238274	-2.451207
H	-1.472105	-3.617553	-3.465477
H	-2.804280	-4.153894	-1.275477
H	-1.478434	-3.646702	-0.254143
H	-3.054764	-2.875059	-0.087239
H	1.630802	2.855102	1.631229
H	0.871335	1.691396	2.722291
H	0.002511	2.261221	1.310171
H	4.400181	1.684627	-0.713664
H	3.269984	2.841038	-0.051175
H	5.758593	2.099381	3.266505

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	1.427690
O1	C10	1.327921
O2	C10	1.213518
O3	C18	1.215354
C4	C7	1.509241
C4	C6	1.523180
C4	C8	1.510624
C4	C5	1.488841
C5	H23	1.087490
C5	C9	1.485681
C5	C6	1.527089
C6	C10	1.471081
C6	H24	1.083725
C7	H25	1.091571
C7	H27	1.091724
C7	H26	1.086265
C8	H29	1.091582
C8	H28	1.090537
C8	H30	1.091704
C9	C11	1.334550
C9	H31	1.086462
C11	C13	1.497550
C11	C14	1.496815
C12	C16	1.509021
C12	C15	1.522536
C12	H32	1.092037
C13	H35	1.089705
C13	H36	1.093296
C13	H37	1.093024
C14	H39	1.093608
C14	H40	1.088420
C14	H38	1.092712
C15	H34	1.089714
C15	H33	1.093349
C15	C18	1.508485
C16	C19	1.480798
C16	C17	1.341592
C17	C18	1.464770
C17	C20	1.499307
C19	H41	1.087807
C19	H42	1.091997
C19	H43	1.092079
C20	C21	1.458192
C20	H44	1.092120
C20	H45	1.092602
C21	C22	1.202041
C22	H46	1.066890

Solvation input


CPCM Dielectric	-0.04074698Eh
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	-964.15726759	Eh
Nuclear Repulsion	1843.09248474	Eh
Electronic Energy	-2807.24975233	Eh
One Electron Energy	-4970.47304064	Eh
Two Electron Energy	2163.22328831	Eh
Potential Energy	-1923.93406244	Eh
Kinetic Energy	959.77679485	Eh
Virial Ratio	2.00456405
Dispersion correction	-0.025313662	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.47156	16.52598	-1.94558
y	0.47381	0.44387	0.91768
z	-8.06714	7.62007	-0.44706
μ [Debye]			5.58461

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15726759	Eh
Final Single Point Energy	-964.18258125
CPCM Dielectric	-0.04074698	Eh
Nuclear Repulsion	1843.09248474	Eh
Dispersion correction	-0.025313662	Eh

Report data

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