Prallethrin_RR_CONF12_water

Title:	Prallethrin_RR_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/405685
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_CONF12_water
O	0.316833	-1.053343	-0.095221
O	-0.758482	-1.191710	1.867480
O	4.819586	-1.347997	-1.025651
C	-3.247676	-1.731795	0.020941
C	-3.241699	-0.313690	0.470510
C	-1.988738	-0.893441	-0.162769
C	-3.287807	-2.835914	1.048202
C	-3.967473	-2.089206	-1.257424
C	-3.990539	0.754949	-0.241133
C	-0.785222	-1.066734	0.663502
C	-3.541828	1.998788	-0.429858
C	1.602717	-1.173511	0.520802
C	-4.353804	3.023444	-1.160301
C	-2.201489	2.470864	0.045046
C	2.550835	-1.937879	-0.391688
C	2.234913	0.185981	0.691294
C	3.453837	0.234572	0.133599
C	3.764999	-1.048301	-0.501338
C	1.540350	1.270798	1.422709
C	4.408542	1.391419	0.131649
C	3.908757	2.526940	-0.634782
C	3.466683	3.456174	-1.256541
H	-3.161379	-0.185163	1.547667
H	-1.790278	-0.591143	-1.184529
H	-2.740299	-3.713583	0.699292
H	-4.322305	-3.141479	1.214530
H	-2.878081	-2.543538	2.011941
H	-5.028309	-2.258618	-1.062462
H	-3.560069	-3.008161	-1.682178
H	-3.888479	-1.310291	-2.015577
H	-4.976969	0.495760	-0.615986
H	1.508101	-1.660535	1.493399
H	2.122114	-2.078031	-1.386718
H	2.817034	-2.922512	-0.007881
H	-4.564856	3.884684	-0.521706
H	-3.805572	3.407957	-2.024220
H	-5.303221	2.622095	-1.513598
H	-1.536170	2.656598	-0.802597
H	-2.295962	3.420968	0.575822
H	-1.707189	1.766464	0.711276
H	1.134947	0.903837	2.366364
H	0.695060	1.646133	0.838949
H	2.196725	2.112895	1.632490
H	4.610082	1.716334	1.155982
H	5.368822	1.075279	-0.281522
H	3.083351	4.283292	-1.811091

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	1.338045
O1	C12	1.430882
O2	C10	1.210742
O3	C18	1.215268
C4	C5	1.487673
C4	C6	1.523651
C4	C7	1.508627
C4	C8	1.509989
C5	C9	1.486333
C5	H23	1.087767
C5	C6	1.518902
C6	H24	1.083865
C6	C10	1.470104
C7	H26	1.091431
C7	H27	1.087268
C7	H25	1.091699
C8	H30	1.089837
C8	H28	1.091826
C8	H29	1.091271
C9	C11	1.335700
C9	H31	1.086618
C11	C14	1.498298
C11	C13	1.497589
C12	H32	1.091829
C12	C16	1.508959
C12	C15	1.521783
C13	H35	1.092740
C13	H36	1.093053
C13	H37	1.089629
C14	H38	1.093456
C14	H39	1.092404
C14	H40	1.088290
C15	H34	1.089804
C15	C18	1.509161
C15	H33	1.092488
C16	C17	1.341328
C16	C19	1.481288
C17	C20	1.499920
C17	C18	1.464831
C19	H42	1.093694
C19	H43	1.088101
C19	H41	1.090641
C20	C21	1.458290
C20	H45	1.092150
C20	H44	1.093365
C21	C22	1.202285
C22	H46	1.067049

Solvation input


CPCM Dielectric	-0.03678861Eh
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	-964.16208285	Eh
Nuclear Repulsion	1783.98586485	Eh
Electronic Energy	-2748.14794771	Eh
One Electron Energy	-4852.52030121	Eh
Two Electron Energy	2104.37235351	Eh
Potential Energy	-1923.92500885	Eh
Kinetic Energy	959.76292600	Eh
Virial Ratio	2.00458359
Dispersion correction	-0.022757354	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.04990	24.20487	-1.84503
y	6.12877	-5.38590	0.74287
z	-0.65667	0.87571	0.21904
μ [Debye]			5.08611

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16208285	Eh
Final Single Point Energy	-964.18484021
CPCM Dielectric	-0.03678861	Eh
Nuclear Repulsion	1783.98586485	Eh
Dispersion correction	-0.022757354	Eh

Report data

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