Prallethrin_RS_CONF4_water

Title:	Prallethrin_RS_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409697
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_CONF4_water
O	-0.642038	-0.016527	1.053041
O	-1.808529	-1.571416	2.139437
O	3.259465	-2.126085	0.136818
C	-3.258895	0.985711	-0.132854
C	-2.690594	-0.015452	-1.076819
C	-2.876479	-0.384548	0.401793
C	-2.495703	2.232795	0.239587
C	-4.750185	1.223497	-0.198542
C	-1.354615	0.143454	-1.705673
C	-1.748171	-0.709060	1.286543
C	-0.605261	-0.858574	-2.171743
C	0.558162	-0.394827	1.734357
C	0.720206	-0.604098	-2.821109
C	-1.006792	-2.298028	-2.075121
C	1.138881	-1.718914	1.246466
C	1.580322	0.644110	1.356540
C	2.638695	0.101307	0.738855
C	2.465682	-1.348453	0.628528
C	1.353205	2.079125	1.645831
C	3.833726	0.825056	0.196949
C	3.479371	1.674289	-0.934220
C	3.155019	2.377093	-1.854423
H	-3.421429	-0.522517	-1.701320
H	-3.718429	-1.036338	0.603154
H	-2.784731	3.043157	-0.432370
H	-2.746883	2.547105	1.254180
H	-1.415611	2.136265	0.179994
H	-4.981685	1.983055	-0.947538
H	-5.296078	0.317540	-0.464123
H	-5.132905	1.575538	0.761137
H	-0.978015	1.156646	-1.811940
H	0.388507	-0.387223	2.814279
H	0.512871	-2.210643	0.498937
H	1.289653	-2.431009	2.058734
H	1.526210	-1.088223	-2.262346
H	0.752929	-1.022613	-3.830435
H	0.948433	0.459611	-2.888552
H	-1.863956	-2.459984	-1.422435
H	-1.258709	-2.697504	-3.062316
H	-0.178395	-2.905743	-1.700680
H	2.289471	2.631946	1.716108
H	0.798071	2.211179	2.574823
H	0.763214	2.538883	0.848478
H	4.287115	1.442814	0.977193
H	4.597871	0.107360	-0.109612
H	2.866175	3.001555	-2.670197

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	1.325766
O1	C12	1.431007
O2	C10	1.214384
O3	C18	1.215147
C4	C5	1.488746
C4	C8	1.511556
C4	C7	1.508772
C4	C6	1.519769
C5	C9	1.485109
C5	C6	1.535278
C5	H23	1.086847
C6	H24	1.083631
C6	C10	1.470092
C7	H26	1.091458
C7	H27	1.086033
C7	H25	1.091673
C8	H30	1.091509
C8	H28	1.091566
C8	H29	1.090546
C9	H31	1.086130
C9	C11	1.335220
C11	C14	1.497528
C11	C13	1.497764
C12	H32	1.093194
C12	C15	1.525935
C12	C16	1.505638
C13	H37	1.090006
C13	H35	1.093726
C13	H36	1.093144
C14	H38	1.089476
C14	H40	1.093510
C14	H39	1.094348
C15	H33	1.092010
C15	H34	1.090684
C15	C18	1.509798
C16	C19	1.481398
C16	C17	1.340270
C17	C18	1.464210
C17	C20	1.498524
C19	H42	1.090247
C19	H41	1.089561
C19	H43	1.093270
C20	H44	1.093603
C20	C21	1.458186
C20	H45	1.092238
C21	C22	1.202460
C22	H46	1.067179

Solvation input


CPCM Dielectric	-0.04066052Eh
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	-964.15765472	Eh
Nuclear Repulsion	1900.28936102	Eh
Electronic Energy	-2864.44701574	Eh
One Electron Energy	-5085.34755234	Eh
Two Electron Energy	2220.90053660	Eh
Potential Energy	-1923.93304373	Eh
Kinetic Energy	959.77538901	Eh
Virial Ratio	2.00456593
Dispersion correction	-0.027877837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.08515	11.13682	-0.94832
y	8.07744	-5.82965	2.24779
z	-8.57518	8.66146	0.08628
μ [Debye]			6.20497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.15765472	Eh
Final Single Point Energy	-964.18553256
CPCM Dielectric	-0.04066052	Eh
Nuclear Repulsion	1900.28936102	Eh
Dispersion correction	-0.027877837	Eh

Report data

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