Prallethrin_RR_CONF74_water

Title:	Prallethrin_RR_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409804
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_CONF74_water
O	0.359917	-1.709524	-0.460209
O	0.314680	0.522445	-0.292509
O	4.280046	0.239242	-2.252579
C	-2.376765	-0.223292	1.213246
C	-2.670332	0.402344	-0.117465
C	-1.699588	-0.751134	-0.043418
C	-1.593076	0.568935	2.229949
C	-3.403596	-1.135767	1.836772
C	-3.959557	0.193010	-0.816013
C	-0.262041	-0.540792	-0.277525
C	-4.888907	1.125896	-1.041336
C	1.774106	-1.739963	-0.650130
C	-6.151533	0.791316	-1.775927
C	-4.774684	2.551620	-0.597489
C	2.294290	-1.122805	-1.944241
C	2.555530	-1.070656	0.449091
C	3.555650	-0.327207	-0.046839
C	3.494643	-0.316371	-1.508401
C	2.231884	-1.301570	1.876204
C	4.582324	0.432531	0.737581
C	3.986796	1.552682	1.456525
C	3.463106	2.461649	2.044535
H	-2.206299	1.373179	-0.261647
H	-2.070690	-1.712502	-0.382123
H	-0.938716	1.315578	1.784907
H	-0.984353	-0.088181	2.854784
H	-2.284683	1.096546	2.889451
H	-2.934421	-1.799534	2.565158
H	-3.915816	-1.758432	1.104261
H	-4.160312	-0.550111	2.362730
H	-4.155533	-0.815619	-1.169026
H	1.999692	-2.808157	-0.623999
H	1.568781	-0.465574	-2.426523
H	2.582715	-1.873723	-2.680298
H	-7.029120	0.973202	-1.150269
H	-6.268688	1.421639	-2.661156
H	-6.176473	-0.249629	-2.097606
H	-5.630944	2.824899	0.024584
H	-3.871756	2.758778	-0.025437
H	-4.791830	3.227830	-1.456499
H	1.469532	-0.592250	2.212930
H	3.104430	-1.164284	2.514904
H	1.833881	-2.304438	2.037171
H	5.075468	-0.229157	1.455130
H	5.366031	0.800478	0.071639
H	2.999826	3.271381	2.561774

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	1.336465
O1	C12	1.427210
O2	C10	1.209671
O3	C18	1.216291
C4	C5	1.499464
C4	C8	1.508568
C4	C6	1.521969
C4	C7	1.508468
C5	H23	1.085650
C5	C9	1.481179
C5	C6	1.509417
C6	H24	1.084742
C6	C10	1.471595
C7	H25	1.087991
C7	H27	1.091621
C7	H26	1.092137
C8	H29	1.089336
C8	H28	1.091448
C8	H30	1.091899
C9	H31	1.086442
C9	C11	1.335941
C11	C14	1.497577
C11	C13	1.498597
C12	H32	1.092067
C12	C15	1.525188
C12	C16	1.505617
C13	H36	1.093006
C13	H35	1.093018
C13	H37	1.089801
C14	H38	1.093086
C14	H39	1.088778
C14	H40	1.093367
C15	H33	1.091289
C15	H34	1.090342
C15	C18	1.510344
C16	C19	1.481459
C16	C17	1.341232
C17	C20	1.498858
C17	C18	1.462875
C19	H42	1.090010
C19	H41	1.094395
C19	H43	1.090899
C20	C21	1.458174
C20	H44	1.093571
C20	H45	1.092273
C21	C22	1.202592
C22	H46	1.066691

Solvation input


CPCM Dielectric	-0.04332610Eh
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	-964.16099799	Eh
Nuclear Repulsion	1790.30213580	Eh
Electronic Energy	-2754.46313379	Eh
One Electron Energy	-4866.02770718	Eh
Two Electron Energy	2111.56457339	Eh
Potential Energy	-1923.93409652	Eh
Kinetic Energy	959.77309854	Eh
Virial Ratio	2.00457181
Dispersion correction	-0.022894379	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.51285	27.53273	-1.98012
y	2.01351	-4.06126	-2.04775
z	9.03545	-7.36140	1.67405
μ [Debye]			8.39817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.16099799	Eh
Final Single Point Energy	-964.18389237
CPCM Dielectric	-0.0433261	Eh
Nuclear Repulsion	1790.3021358	Eh
Dispersion correction	-0.022894379	Eh

Report data

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