Bioresmethrin_CONF142_water

Title:	Bioresmethrin_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454669
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF142_water
O	-1.385438	1.610636	1.081099
O	-2.215640	2.037784	-0.949760
O	1.972971	2.920616	-1.360418
C	-1.459772	-1.308263	-0.088039
C	-2.381359	-1.104555	1.080913
C	-2.441286	-0.146407	-0.089605
C	0.017680	-1.070759	0.115177
C	-1.737930	-2.407011	-1.085131
C	-3.543057	-1.978691	1.338026
C	-2.008525	1.263191	-0.040287
C	-3.905942	-2.502588	2.513764
C	-5.124752	-3.370122	2.619011
C	-3.174769	-2.304082	3.805848
C	-0.720514	2.889011	1.115793
C	0.537156	2.821657	0.328106
C	1.736093	2.128771	0.693654
C	0.743761	3.279493	-0.928578
C	2.569941	2.210010	-0.368010
C	3.878688	1.569278	-0.665731
C	3.661712	0.165029	-1.181388
C	3.176179	-0.050414	-2.469679
C	3.877823	-0.932475	-0.354199
C	2.903812	-1.335881	-2.915659
C	3.611251	-2.220958	-0.800269
C	3.118709	-2.426092	-2.081507
H	-1.886564	-0.715008	1.963126
H	-3.275598	-0.280711	-0.770142
H	0.233671	-0.372502	0.920299
H	0.505609	-2.014284	0.367615
H	0.486361	-0.694063	-0.797199
H	-2.798833	-2.534527	-1.295318
H	-1.238304	-2.193456	-2.031941
H	-1.352951	-3.360590	-0.718388
H	-4.163843	-2.206384	0.476071
H	-4.867392	-4.363670	2.994928
H	-5.628612	-3.492834	1.660514
H	-5.843897	-2.950817	3.327499
H	-3.842129	-1.884024	4.561410
H	-2.308959	-1.651089	3.726768
H	-2.831228	-3.263402	4.198824
H	-0.519171	3.061329	2.171233
H	-1.381779	3.680619	0.763449
H	1.933994	1.615285	1.621821
H	0.138630	3.859621	-1.607365
H	4.474834	1.540322	0.246796
H	4.433060	2.165826	-1.393393
H	3.006706	0.792087	-3.129728
H	4.257625	-0.778472	0.648937
H	2.523716	-1.487278	-3.917797
H	3.787933	-3.063847	-0.144630
H	2.906540	-3.428466	-2.429787

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	C14	1.441378
O1	C10	1.329083
O2	C10	1.212449
O3	C17	1.351383
O3	C18	1.358752
C4	C5	1.502421
C4	C6	1.520948
C4	C8	1.509573
C4	C7	1.510155
C5	C9	1.476402
C5	H26	1.083914
C5	C6	1.513853
C6	C10	1.475358
C6	H27	1.085009
C7	H29	1.091805
C7	H28	1.087399
C7	H30	1.092699
C8	H32	1.091641
C8	H33	1.091798
C8	H31	1.089015
C9	C11	1.337353
C9	H34	1.086364
C11	C13	1.497832
C11	C12	1.499730
C12	H35	1.093017
C12	H37	1.093134
C12	H36	1.089793
C13	H40	1.092129
C13	H39	1.087327
C13	H38	1.092104
C14	H41	1.088203
C14	H42	1.089982
C14	C15	1.485504
C15	C16	1.432189
C15	C17	1.353349
C16	H43	1.079040
C16	C18	1.352417
C17	H44	1.078649
C18	C19	1.487277
C19	H45	1.090383
C19	H46	1.092103
C19	C20	1.511587
C20	C21	1.393503
C20	C22	1.391208
C21	H47	1.083602
C21	C23	1.387627
C22	H48	1.083627
C22	C24	1.389326
C23	H49	1.082439
C23	C25	1.389442
C24	C25	1.387894
C24	H50	1.082377
C25	H51	1.082159

Solvation input


CPCM Dielectric	-0.03151098Eh
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	-1079.73815833	Eh
Nuclear Repulsion	2184.86000143	Eh
Electronic Energy	-3264.59815977	Eh
One Electron Energy	-5809.05344048	Eh
Two Electron Energy	2544.45528071	Eh
Potential Energy	-2154.59835411	Eh
Kinetic Energy	1074.86019578	Eh
Virial Ratio	2.00453823
Dispersion correction	-0.026731706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.50245	13.23170	0.72925
y	-22.35354	21.38664	-0.96690
z	10.80869	-9.45607	1.35262
μ [Debye]			4.61479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73815833	Eh
Final Single Point Energy	-1079.76489004
CPCM Dielectric	-0.03151098	Eh
Nuclear Repulsion	2184.86000143	Eh
Dispersion correction	-0.026731706	Eh

Report data

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