Bioresmethrin_CONF724_water

Title:	Bioresmethrin_CONF724_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454776
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_CONF724_water
O	-1.002285	1.105839	-0.106849
O	-3.097852	1.849996	0.109473
O	2.839401	2.158926	-1.848616
C	-3.301533	-0.785755	1.864238
C	-4.006227	-0.949697	0.553309
C	-2.584294	-0.444750	0.565572
C	-3.755426	0.303019	2.802878
C	-2.804327	-2.016913	2.581086
C	-4.295709	-2.278955	-0.040364
C	-2.292187	0.946615	0.177954
C	-5.479720	-2.895248	0.010460
C	-5.697035	-4.219108	-0.655515
C	-6.674435	-2.333786	0.716808
C	-0.567144	2.408619	-0.541869
C	0.890499	2.318466	-0.796671
C	1.941696	2.257408	0.175181
C	1.498728	2.253341	-2.002602
C	3.101707	2.162417	-0.513598
C	4.518012	2.022692	-0.094083
C	5.058708	0.634901	-0.349692
C	4.528409	-0.458417	0.332734
C	6.084424	0.421440	-1.263262
C	5.017765	-1.736474	0.110454
C	6.578012	-0.858831	-1.488308
C	6.046356	-1.940880	-0.802446
H	-4.749639	-0.182450	0.355906
H	-1.820789	-1.159796	0.278349
H	-2.924549	0.668663	3.410246
H	-4.201207	1.154595	2.292781
H	-4.508528	-0.096093	3.485775
H	-2.004914	-1.759577	3.278469
H	-3.613148	-2.471080	3.158049
H	-2.419307	-2.774861	1.898985
H	-3.479562	-2.771973	-0.560789
H	-6.496551	-4.156411	-1.398560
H	-6.008637	-4.977234	0.067497
H	-4.799385	-4.579024	-1.158034
H	-6.467372	-1.402890	1.242586
H	-7.055784	-3.050344	1.448716
H	-7.492134	-2.149757	0.014834
H	-0.784434	3.145415	0.233781
H	-1.102653	2.696876	-1.448656
H	1.839578	2.282964	1.248930
H	1.123211	2.271816	-3.014050
H	4.571226	2.251829	0.971973
H	5.139760	2.761760	-0.605443
H	3.725961	-0.307435	1.045866
H	6.504688	1.262682	-1.801534
H	4.598372	-2.574771	0.651802
H	7.378772	-1.008167	-2.201122
H	6.429884	-2.938040	-0.975326

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	1.440773
O1	C10	1.330531
O2	C10	1.212387
O3	C17	1.352786
O3	C18	1.360548
C4	C8	1.508918
C4	C7	1.507479
C4	C5	1.497333
C4	C6	1.522251
C5	H26	1.086415
C5	C6	1.508978
C5	C9	1.484309
C6	H27	1.084771
C6	C10	1.473591
C7	H28	1.092222
C7	H29	1.088164
C7	H30	1.092154
C8	H31	1.091616
C8	H32	1.092403
C8	H33	1.089948
C9	H34	1.086280
C9	C11	1.335770
C11	C12	1.497783
C11	C13	1.497168
C12	H37	1.089881
C12	H35	1.093285
C12	H36	1.092976
C13	H40	1.093282
C13	H39	1.092965
C13	H38	1.088983
C14	H41	1.091658
C14	C15	1.482489
C14	H42	1.091845
C15	C17	1.352203
C15	C16	1.432913
C16	C18	1.352429
C16	H43	1.078897
C17	H44	1.079065
C18	C19	1.483724
C19	H45	1.091701
C19	H46	1.092832
C19	C20	1.511176
C20	C21	1.393652
C20	C22	1.390061
C21	C23	1.386473
C21	H47	1.084101
C22	H48	1.083534
C22	C24	1.390456
C23	H49	1.082446
C23	C25	1.390384
C24	H50	1.082415
C24	C25	1.387045
C25	H51	1.082270

Solvation input


CPCM Dielectric	-0.03155385Eh
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	-1079.74140804	Eh
Nuclear Repulsion	2016.58031516	Eh
Electronic Energy	-3096.32172320	Eh
One Electron Energy	-5472.24654705	Eh
Two Electron Energy	2375.92482385	Eh
Potential Energy	-2154.58658841	Eh
Kinetic Energy	1074.84518037	Eh
Virial Ratio	2.00455529
Dispersion correction	-0.021521795	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.62835	27.14544	0.51709
y	-18.52159	17.78953	-0.73206
z	11.25750	-10.69531	0.56219
μ [Debye]			2.68922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74140804	Eh
Final Single Point Energy	-1079.76292983
CPCM Dielectric	-0.03155385	Eh
Nuclear Repulsion	2016.58031516	Eh
Dispersion correction	-0.021521795	Eh

Report data

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