Bioresmethrin_CONF478_water

Title:	Bioresmethrin_CONF478_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454736
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_CONF478_water
O	-1.386681	1.461338	1.082675
O	-2.139174	1.827490	-0.990797
O	2.192682	2.507591	-1.208293
C	-1.626176	-1.500447	0.020277
C	-2.503003	-1.199020	1.191478
C	-2.537459	-0.281902	-0.015304
C	-0.133250	-1.324274	0.172090
C	-1.993755	-2.609466	-0.934403
C	-3.698656	-2.008082	1.536783
C	-2.009226	1.094124	-0.033902
C	-4.631645	-1.638125	2.418126
C	-5.791416	-2.527504	2.746482
C	-4.604308	-0.329762	3.146954
C	-0.664920	2.708209	1.072325
C	0.634960	2.542650	0.372144
C	1.800895	1.881163	0.878917
C	0.936010	2.897247	-0.898544
C	2.713277	1.883790	-0.119385
C	4.060668	1.275309	-0.257265
C	3.996015	0.008492	-1.078435
C	4.406621	-0.009753	-2.406515
C	3.473949	-1.155679	-0.518994
C	4.300623	-1.171057	-3.163218
C	3.367614	-2.316136	-1.270899
C	3.781201	-2.326655	-2.597787
H	-1.972865	-0.790035	2.045752
H	-3.391431	-0.390746	-0.674919
H	0.319134	-0.969890	-0.756112
H	0.136427	-0.631423	0.966144
H	0.325771	-2.284822	0.413536
H	-1.515565	-2.447259	-1.902062
H	-1.651795	-3.574813	-0.556130
H	-3.067171	-2.678747	-1.108741
H	-3.804529	-2.972637	1.049371
H	-5.826962	-2.746942	3.816697
H	-5.748513	-3.474976	2.209876
H	-6.738911	-2.040809	2.501063
H	-5.575070	0.167672	3.077788
H	-3.850207	0.359366	2.768875
H	-4.413455	-0.482869	4.213017
H	-0.516637	2.946498	2.123859
H	-1.267910	3.500303	0.628974
H	1.930082	1.453173	1.860865
H	0.384305	3.419163	-1.664601
H	4.433683	1.055689	0.744184
H	4.757613	1.983957	-0.710821
H	4.814459	0.889150	-2.853480
H	3.144590	-1.151281	0.514074
H	4.624498	-1.170922	-4.196043
H	2.962169	-3.213460	-0.821045
H	3.699687	-3.231456	-3.185999

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	1.330095
O1	C14	1.440741
O2	C10	1.212584
O3	C17	1.351666
O3	C18	1.358627
C4	C5	1.493786
C4	C8	1.508791
C4	C6	1.522023
C4	C7	1.510931
C5	H26	1.085403
C5	C6	1.516119
C5	C9	1.484386
C6	C10	1.474050
C6	H27	1.084531
C7	H28	1.091695
C7	H30	1.091627
C7	H29	1.087791
C8	H32	1.091752
C8	H33	1.089686
C8	H31	1.091486
C9	C11	1.335703
C9	H34	1.085885
C11	C12	1.497959
C11	C13	1.497916
C12	H36	1.089720
C12	H37	1.093092
C12	H35	1.093058
C13	H40	1.093781
C13	H38	1.092979
C13	H39	1.089270
C14	H41	1.088344
C14	H42	1.089757
C14	C15	1.485716
C15	C16	1.433104
C15	C17	1.353151
C16	H43	1.078928
C16	C18	1.352425
C17	H44	1.078711
C18	C19	1.484831
C19	H45	1.090996
C19	C20	1.511068
C19	H46	1.092533
C20	C21	1.390225
C20	C22	1.393134
C21	H47	1.083576
C21	C23	1.390130
C22	H48	1.084309
C22	C24	1.386841
C23	C25	1.387414
C23	H49	1.082415
C24	C25	1.389891
C24	H50	1.082564
C25	H51	1.082267

Solvation input


CPCM Dielectric	-0.03131342Eh
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	-1079.73794076	Eh
Nuclear Repulsion	2161.74663724	Eh
Electronic Energy	-3241.48457799	Eh
One Electron Energy	-5762.75141237	Eh
Two Electron Energy	2521.26683438	Eh
Potential Energy	-2154.60107566	Eh
Kinetic Energy	1074.86313490	Eh
Virial Ratio	2.00453528
Dispersion correction	-0.026153167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.73395	17.20112	0.46717
y	-17.30497	16.56009	-0.74488
z	10.13709	-8.68463	1.45246
μ [Debye]			4.31562

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73794076	Eh
Final Single Point Energy	-1079.76409392
CPCM Dielectric	-0.03131342	Eh
Nuclear Repulsion	2161.74663724	Eh
Dispersion correction	-0.026153167	Eh

Report data

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