Bioresmethrin_CONF86_water

Title:	Bioresmethrin_CONF86_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454793
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_CONF86_water
O	-1.589833	1.942677	0.343150
O	-0.862562	0.721233	2.071089
O	2.332334	2.637638	-1.318610
C	-1.663410	-1.562727	0.021854
C	-2.576589	-1.538792	1.199808
C	-2.320701	-0.252979	0.445265
C	-0.184141	-1.775931	0.230250
C	-2.158512	-2.139992	-1.281547
C	-3.924766	-2.163678	1.171498
C	-1.519602	0.820148	1.057781
C	-4.971200	-1.745707	1.888683
C	-6.293193	-2.446649	1.827501
C	-4.920902	-0.558580	2.798975
C	-0.703151	3.027586	0.679948
C	0.656461	2.770973	0.133488
C	1.738961	2.044862	0.731799
C	1.082651	3.106590	-1.106140
C	2.725938	1.989925	-0.191249
C	4.037574	1.293897	-0.227135
C	3.944506	0.030353	-1.050297
C	4.258546	0.034331	-2.405521
C	3.481048	-1.148298	-0.471288
C	4.114141	-1.118247	-3.167540
C	3.338375	-2.301788	-1.229196
C	3.653612	-2.289403	-2.581991
H	-2.069574	-1.584828	2.160473
H	-3.107781	0.089891	-0.216700
H	0.165724	-1.460553	1.211385
H	0.049951	-2.837917	0.129780
H	0.396395	-1.241316	-0.524211
H	-2.038990	-3.225246	-1.288937
H	-3.209013	-1.919586	-1.468151
H	-1.582524	-1.740706	-2.117821
H	-4.049060	-3.036517	0.537015
H	-6.279499	-3.292337	1.140307
H	-7.083252	-1.762802	1.507275
H	-6.587080	-2.816033	2.813230
H	-5.201295	-0.842109	3.816124
H	-5.642815	0.198273	2.482583
H	-3.940315	-0.087561	2.841597
H	-0.686811	3.194044	1.757340
H	-1.150141	3.902578	0.210849
H	1.775779	1.616602	1.720074
H	0.623961	3.656761	-1.912799
H	4.321654	1.054645	0.798369
H	4.810219	1.953042	-0.629857
H	4.622428	0.943299	-2.869611
H	3.226256	-1.162570	0.582139
H	4.362425	-1.100639	-4.220783
H	2.979337	-3.210342	-0.762999
H	3.542340	-3.187636	-3.175086

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	1.332554
O1	C14	1.441064
O2	C10	1.211726
O3	C17	1.351579
O3	C18	1.358455
C4	C5	1.490652
C4	C6	1.525368
C4	C8	1.509044
C4	C7	1.509013
C5	C6	1.512656
C5	C9	1.486225
C5	H26	1.087226
C6	C10	1.472595
C6	H27	1.084091
C7	H30	1.091809
C7	H28	1.088345
C7	H29	1.092112
C8	H33	1.091121
C8	H31	1.091841
C8	H32	1.089473
C9	C11	1.335694
C9	H34	1.086216
C11	C12	1.497574
C11	C13	1.496807
C12	H36	1.092879
C12	H37	1.092921
C12	H35	1.089776
C13	H40	1.088681
C13	H39	1.092744
C13	H38	1.092520
C14	H41	1.090298
C14	H42	1.088791
C14	C15	1.487620
C15	C16	1.434231
C15	C17	1.353128
C16	H43	1.077706
C16	C18	1.352464
C17	H44	1.078788
C18	C19	1.485305
C19	C20	1.510894
C19	H45	1.090689
C19	H46	1.092537
C20	C21	1.391139
C20	C22	1.392574
C21	H47	1.083519
C21	C23	1.389231
C22	H48	1.083896
C22	C24	1.387559
C23	C25	1.388006
C23	H49	1.082255
C24	C25	1.389094
C24	H50	1.082459
C25	H51	1.082112

Solvation input


CPCM Dielectric	-0.02856148Eh
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	-1079.73883173	Eh
Nuclear Repulsion	2153.87832500	Eh
Electronic Energy	-3233.61715673	Eh
One Electron Energy	-5747.43191272	Eh
Two Electron Energy	2513.81475598	Eh
Potential Energy	-2154.60551737	Eh
Kinetic Energy	1074.86668564	Eh
Virial Ratio	2.00453279
Dispersion correction	-0.025487847	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.24413	19.77804	-0.46610
y	-16.39846	16.44437	0.04591
z	3.98609	-4.61795	-0.63186
μ [Debye]			1.99916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73883173	Eh
Final Single Point Energy	-1079.76431958
CPCM Dielectric	-0.02856148	Eh
Nuclear Repulsion	2153.878325	Eh
Dispersion correction	-0.025487847	Eh

Report data

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