Bioresmethrin_CONF705_water

Title:	Bioresmethrin_CONF705_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454772
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_CONF705_water
O	-1.040843	1.280970	0.169139
O	-3.132144	1.906516	-0.310341
O	3.122080	2.571129	0.025271
C	-3.834292	-0.541271	1.540563
C	-3.962132	-0.961534	0.108094
C	-2.693292	-0.279409	0.571383
C	-4.698292	0.590246	2.040789
C	-3.567411	-1.591221	2.590525
C	-3.883551	-2.378457	-0.316878
C	-2.353369	1.072974	0.098128
C	-4.887238	-3.101465	-0.822077
C	-4.675512	-4.525264	-1.240614
C	-6.281570	-2.588960	-1.012483
C	-0.524384	2.549446	-0.271192
C	0.946430	2.401315	-0.379758
C	1.664583	1.643009	-1.360859
C	1.884946	2.935404	0.433578
C	2.978183	1.780358	-1.071062
C	4.211553	1.221512	-1.678519
C	4.895794	0.232498	-0.765075
C	6.123948	0.524596	-0.183376
C	4.289402	-0.989064	-0.479232
C	6.739273	-0.387229	0.666780
C	4.900839	-1.901307	0.367255
C	6.129775	-1.602093	0.944145
H	-4.622645	-0.329735	-0.477504
H	-1.835349	-0.929245	0.705220
H	-5.596229	0.180003	2.505885
H	-4.178584	1.178462	2.799401
H	-5.022941	1.264863	1.252351
H	-2.881681	-2.364831	2.247387
H	-3.135016	-1.137441	3.483889
H	-4.498601	-2.078798	2.885216
H	-2.916729	-2.860829	-0.203362
H	-3.649903	-4.854441	-1.075170
H	-4.906279	-4.659008	-2.300513
H	-5.339916	-5.199056	-0.693768
H	-6.987571	-3.190248	-0.434432
H	-6.588546	-2.676933	-2.057320
H	-6.410325	-1.551263	-0.711447
H	-0.790862	3.326647	0.447615
H	-0.958251	2.813243	-1.236979
H	1.248911	1.073056	-2.177154
H	1.823783	3.576294	1.299434
H	4.904459	2.025740	-1.938540
H	3.927599	0.735191	-2.613399
H	6.606075	1.470896	-0.398123
H	3.329895	-1.227065	-0.924251
H	7.696196	-0.145929	1.111478
H	4.419526	-2.847915	0.576648
H	6.608078	-2.313179	1.604992

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	1.438629
O1	C10	1.330800
O2	C10	1.211664
O3	C17	1.352742
O3	C18	1.359401
C4	C8	1.508655
C4	C7	1.508991
C4	C5	1.498310
C4	C6	1.519790
C5	H26	1.085529
C5	C6	1.513237
C5	C9	1.481367
C6	H27	1.084558
C6	C10	1.472568
C7	H30	1.087262
C7	H29	1.091598
C7	H28	1.091286
C8	H32	1.091321
C8	H31	1.089239
C8	H33	1.091645
C9	H34	1.086422
C9	C11	1.336171
C11	C12	1.499068
C11	C13	1.497691
C12	H37	1.092918
C12	H35	1.089772
C12	H36	1.092944
C13	H39	1.092547
C13	H38	1.092761
C13	H40	1.088125
C14	H41	1.091666
C14	C15	1.482236
C14	H42	1.091134
C15	C16	1.432945
C15	C17	1.351880
C16	C18	1.352180
C16	H43	1.078873
C17	H44	1.078975
C18	C19	1.484087
C19	H45	1.092937
C19	H46	1.091393
C19	C20	1.510203
C20	C22	1.393424
C20	C21	1.389985
C21	C23	1.390257
C21	H47	1.083534
C22	C24	1.386572
C22	H48	1.084131
C23	H49	1.082443
C23	C25	1.387196
C24	C25	1.390185
C24	H50	1.082393
C25	H51	1.082190

Solvation input


CPCM Dielectric	-0.03173329Eh
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	-1079.74146306	Eh
Nuclear Repulsion	2018.32108447	Eh
Electronic Energy	-3098.06254753	Eh
One Electron Energy	-5475.73668625	Eh
Two Electron Energy	2377.67413872	Eh
Potential Energy	-2154.60523831	Eh
Kinetic Energy	1074.86377526	Eh
Virial Ratio	2.00453796
Dispersion correction	-0.021219396	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.50310	27.85651	0.35341
y	-19.38625	18.49333	-0.89292
z	3.50544	-3.41997	0.08547
μ [Debye]			2.45056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74146306	Eh
Final Single Point Energy	-1079.76268245
CPCM Dielectric	-0.03173329	Eh
Nuclear Repulsion	2018.32108447	Eh
Dispersion correction	-0.021219396	Eh

Report data

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