Bioresmethrin_CONF707_water

Title:	Bioresmethrin_CONF707_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454773
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_CONF707_water
O	-1.015325	1.151057	0.150785
O	-3.117729	1.846753	-0.135707
O	3.123838	2.543170	0.077858
C	-3.723238	-0.653055	1.677819
C	-4.037601	-0.970722	0.247534
C	-2.681607	-0.390342	0.603182
C	-4.445906	0.493664	2.342003
C	-3.409490	-1.777259	2.634647
C	-4.103590	-2.350369	-0.275064
C	-2.334133	0.974667	0.170643
C	-5.092822	-2.844145	-1.025920
C	-5.040248	-4.247080	-1.548979
C	-6.301985	-2.047360	-1.431359
C	-0.517427	2.442575	-0.243932
C	0.956369	2.328071	-0.347015
C	1.699940	1.614401	-1.342318
C	1.875616	2.866009	0.485842
C	3.007707	1.778079	-1.039199
C	4.258649	1.261414	-1.648227
C	4.935308	0.239592	-0.765782
C	6.114618	0.540920	-0.094291
C	4.368166	-1.021906	-0.597213
C	6.721588	-0.401769	0.727502
C	4.971599	-1.964893	0.220968
C	6.152110	-1.656761	0.887235
H	-4.710432	-0.262349	-0.224757
H	-1.849299	-1.085581	0.601106
H	-4.814629	1.237421	1.639775
H	-5.308764	0.110249	2.889095
H	-3.799566	0.997691	3.063184
H	-2.856671	-1.399924	3.496690
H	-4.332592	-2.226658	3.005922
H	-2.812836	-2.567972	2.182157
H	-3.265345	-2.999010	-0.038283
H	-5.117019	-4.259704	-2.639559
H	-5.881329	-4.837054	-1.176025
H	-4.118215	-4.757153	-1.270672
H	-7.141292	-2.704529	-1.661901
H	-6.106384	-1.460553	-2.333069
H	-6.632276	-1.353788	-0.658491
H	-0.801124	3.192430	0.496910
H	-0.951660	2.728312	-1.203613
H	1.304336	1.055441	-2.175990
H	1.792938	3.484121	1.366335
H	4.946774	2.083992	-1.858063
H	3.997706	0.813615	-2.608479
H	6.566125	1.518141	-0.217489
H	3.446413	-1.267317	-1.112525
H	7.640932	-0.153422	1.242121
H	4.521809	-2.942394	0.338291
H	6.624300	-2.392132	1.525555

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	1.439348
O1	C10	1.330700
O2	C10	1.211778
O3	C17	1.352307
O3	C18	1.358921
C4	C7	1.509422
C4	C5	1.498483
C4	C6	1.519493
C4	C8	1.509236
C5	H26	1.085151
C5	C6	1.517250
C5	C9	1.476783
C6	H27	1.084481
C6	C10	1.473458
C7	H28	1.087316
C7	H30	1.091742
C7	H29	1.091256
C8	H33	1.089023
C8	H32	1.091752
C8	H31	1.091379
C9	C11	1.336480
C9	H34	1.086027
C11	C12	1.498193
C11	C13	1.503769
C12	H35	1.093352
C12	H37	1.089850
C12	H36	1.092969
C13	H39	1.093473
C13	H38	1.090622
C13	H40	1.089706
C14	H41	1.091610
C14	C15	1.481827
C14	H42	1.091417
C15	C16	1.432777
C15	C17	1.352051
C16	C18	1.352378
C16	H43	1.078864
C17	H44	1.078965
C18	C19	1.484154
C19	H45	1.092786
C19	H46	1.091192
C19	C20	1.510198
C20	C22	1.393357
C20	C21	1.390133
C21	C23	1.390115
C21	H47	1.083512
C22	C24	1.386642
C22	H48	1.084159
C23	H49	1.082452
C23	C25	1.387381
C24	C25	1.390131
C24	H50	1.082397
C25	H51	1.082214

Solvation input


CPCM Dielectric	-0.03177145Eh
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	-1079.74146091	Eh
Nuclear Repulsion	2016.95173584	Eh
Electronic Energy	-3096.69319675	Eh
One Electron Energy	-5473.03002280	Eh
Two Electron Energy	2376.33682605	Eh
Potential Energy	-2154.59892471	Eh
Kinetic Energy	1074.85746380	Eh
Virial Ratio	2.00454386
Dispersion correction	-0.021019636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.44080	27.85563	0.41483
y	-18.13116	17.30861	-0.82255
z	2.51696	-2.56236	-0.04540
μ [Debye]			2.34443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74146091	Eh
Final Single Point Energy	-1079.76248054
CPCM Dielectric	-0.03177145	Eh
Nuclear Repulsion	2016.95173584	Eh
Dispersion correction	-0.021019636	Eh

Report data

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