Bioresmethrin_CONF217_water

Title:	Bioresmethrin_CONF217_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454680
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_CONF217_water
O	-1.200860	1.380820	1.287981
O	-2.208065	1.888776	-0.640414
O	1.959260	2.907317	-1.302658
C	-1.327762	-1.487684	-0.020562
C	-2.129432	-1.355181	1.230231
C	-2.320740	-0.339521	0.123214
C	0.158475	-1.225407	0.032018
C	-1.703638	-2.539067	-1.036631
C	-3.238582	-2.283718	1.572857
C	-1.910270	1.073669	0.206856
C	-4.295664	-1.955667	2.320385
C	-5.363616	-2.952914	2.649656
C	-4.503878	-0.586856	2.890636
C	-0.566473	2.674097	1.335140
C	0.635723	2.673804	0.462889
C	1.862868	1.976496	0.704393
C	0.755786	3.218011	-0.770045
C	2.625818	2.140629	-0.400215
C	3.923305	1.545639	-0.819476
C	3.709057	0.136486	-1.321969
C	3.137697	-0.092775	-2.571906
C	4.016560	-0.954068	-0.514846
C	2.875658	-1.385935	-3.001500
C	3.757477	-2.249692	-0.943694
C	3.182851	-2.469281	-2.187545
H	-1.566224	-0.985506	2.082665
H	-3.214875	-0.459021	-0.478738
H	0.448685	-0.576322	0.855163
H	0.690889	-2.169467	0.162558
H	0.512247	-0.774532	-0.898005
H	-1.254308	-3.500162	-0.778110
H	-2.781082	-2.683585	-1.113804
H	-1.335814	-2.260820	-2.025833
H	-3.161733	-3.302537	1.203914
H	-5.465542	-3.075773	3.730796
H	-5.160288	-3.931753	2.215946
H	-6.337224	-2.616206	2.284800
H	-3.741634	0.127793	2.585548
H	-4.509933	-0.623114	3.982805
H	-5.476676	-0.189017	2.591838
H	-0.297849	2.806670	2.381193
H	-1.267718	3.462147	1.061407
H	2.127451	1.406063	1.581094
H	0.102718	3.831952	-1.369861
H	4.604012	1.534185	0.032454
H	4.384786	2.163862	-1.591957
H	2.893954	0.744919	-3.214596
H	4.461856	-0.789027	0.459056
H	2.430961	-1.548742	-3.974775
H	4.004359	-3.086953	-0.303827
H	2.978192	-3.477673	-2.522527

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	1.441262
O1	C10	1.329073
O2	C10	1.212826
O3	C17	1.352241
O3	C18	1.358865
C4	C5	1.491548
C4	C8	1.509664
C4	C6	1.524780
C4	C7	1.510117
C5	C6	1.514480
C5	H26	1.086511
C5	C9	1.486535
C6	C10	1.473970
C6	H27	1.084483
C7	H29	1.091675
C7	H28	1.087704
C7	H30	1.092422
C8	H33	1.091438
C8	H32	1.089829
C8	H31	1.091986
C9	C11	1.335604
C9	H34	1.086286
C11	C12	1.497813
C11	C13	1.497392
C12	H36	1.089758
C12	H37	1.092888
C12	H35	1.092862
C13	H38	1.088493
C13	H40	1.092654
C13	H39	1.092787
C14	H41	1.088100
C14	H42	1.089815
C14	C15	1.485294
C15	C17	1.353035
C15	C16	1.431938
C16	H43	1.078890
C16	C18	1.352476
C17	H44	1.078518
C18	C19	1.487705
C19	C20	1.511328
C19	H46	1.091738
C19	H45	1.090540
C20	C21	1.393325
C20	C22	1.391156
C21	H47	1.083602
C21	C23	1.387616
C22	H48	1.083518
C22	C24	1.389128
C23	H49	1.082370
C23	C25	1.389435
C24	C25	1.387653
C24	H50	1.082306
C25	H51	1.082106

Solvation input


CPCM Dielectric	-0.03042575Eh
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	-1079.73632633	Eh
Nuclear Repulsion	2193.28070999	Eh
Electronic Energy	-3273.01703632	Eh
One Electron Energy	-5825.96480433	Eh
Two Electron Energy	2552.94776801	Eh
Potential Energy	-2154.60374426	Eh
Kinetic Energy	1074.86741793	Eh
Virial Ratio	2.00452978
Dispersion correction	-0.027537725	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.97883	15.61726	0.63842
y	-18.74425	17.88950	-0.85475
z	8.53514	-7.32759	1.20755
μ [Debye]			4.09565

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73632633	Eh
Final Single Point Energy	-1079.76386406
CPCM Dielectric	-0.03042575	Eh
Nuclear Repulsion	2193.28070999	Eh
Dispersion correction	-0.027537725	Eh

Report data

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