Bioresmethrin_CONF252_water

Title:	Bioresmethrin_CONF252_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454690
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_CONF252_water
O	-1.511708	1.642295	0.929620
O	-2.172999	1.928307	-1.186437
O	2.193507	2.573971	-1.239653
C	-1.796531	-1.353162	-0.056169
C	-2.674906	-0.993031	1.109729
C	-2.677437	-0.117296	-0.123355
C	-0.302132	-1.203796	0.103297
C	-2.180370	-2.494662	-0.964884
C	-3.902560	-1.744649	1.440977
C	-2.103119	1.241434	-0.189874
C	-4.274249	-2.169074	2.653190
C	-5.571198	-2.896605	2.845111
C	-3.484046	-1.965280	3.909970
C	-0.765201	2.873948	0.898232
C	0.560139	2.661451	0.261464
C	1.687716	1.988588	0.835709
C	0.929553	2.990165	-0.997750
C	2.648356	1.959580	-0.115510
C	3.991491	1.330430	-0.176013
C	3.959476	0.068212	-1.006315
C	4.530024	0.023764	-2.273048
C	3.312002	-1.065435	-0.519376
C	4.456335	-1.132581	-3.041487
C	3.235784	-2.219896	-1.283421
C	3.807876	-2.256228	-2.549987
H	-2.132975	-0.590275	1.957606
H	-3.533009	-0.222724	-0.782415
H	0.164265	-0.888000	-0.832334
H	-0.023976	-0.490210	0.876348
H	0.135931	-2.165140	0.379006
H	-1.689130	-2.390374	-1.934049
H	-1.863562	-3.447171	-0.535356
H	-3.252774	-2.550788	-1.145997
H	-4.568402	-1.956810	0.609202
H	-6.209618	-2.374271	3.562600
H	-5.404569	-3.896407	3.254052
H	-6.128105	-3.001241	1.914193
H	-3.385484	-2.907515	4.454131
H	-4.000305	-1.274922	4.582387
H	-2.481681	-1.576660	3.740703
H	-0.656009	3.151507	1.944896
H	-1.333920	3.658234	0.399095
H	1.763126	1.575003	1.829304
H	0.426097	3.508243	-1.798840
H	4.299949	1.101001	0.845073
H	4.725661	2.029921	-0.582407
H	5.036874	0.898319	-2.663249
H	2.860556	-1.041927	0.466195
H	4.905056	-1.152796	-4.026274
H	2.728975	-3.092143	-0.890640
H	3.748992	-3.156310	-3.147935

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	1.440565
O1	C10	1.328052
O2	C10	1.212359
O3	C17	1.352521
O3	C18	1.359434
C4	C6	1.519169
C4	C5	1.503514
C4	C8	1.508681
C4	C7	1.510287
C5	C9	1.477088
C5	H26	1.083881
C5	C6	1.512420
C6	C10	1.476622
C6	H27	1.085117
C7	H28	1.092089
C7	H30	1.091832
C7	H29	1.088202
C8	H31	1.091546
C8	H32	1.091849
C8	H33	1.089037
C9	C11	1.337068
C9	H34	1.086374
C11	C13	1.498482
C11	C12	1.499404
C12	H36	1.092979
C12	H35	1.093254
C12	H37	1.089818
C13	H38	1.092535
C13	H40	1.088307
C13	H39	1.093280
C14	H41	1.088332
C14	H42	1.089809
C14	C15	1.485650
C15	C16	1.433155
C15	C17	1.352826
C16	H43	1.078875
C16	C18	1.352216
C17	H44	1.078711
C18	C19	1.484420
C19	H45	1.091055
C19	C20	1.511165
C19	H46	1.092451
C20	C21	1.390005
C20	C22	1.393373
C21	H47	1.083513
C21	C23	1.390346
C22	H48	1.084300
C22	C24	1.386490
C23	C25	1.387319
C23	H49	1.082388
C24	C25	1.390251
C24	H50	1.082565
C25	H51	1.082200

Solvation input


CPCM Dielectric	-0.03257859Eh
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	-1079.73967210	Eh
Nuclear Repulsion	2151.56935662	Eh
Electronic Energy	-3231.30902872	Eh
One Electron Energy	-5742.30868797	Eh
Two Electron Energy	2510.99965926	Eh
Potential Energy	-2154.59805270	Eh
Kinetic Energy	1074.85838060	Eh
Virial Ratio	2.00454133
Dispersion correction	-0.025530446	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.96890	15.49398	0.52508
y	-20.65068	19.83217	-0.81851
z	11.84310	-10.30384	1.53926
μ [Debye]			4.62790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7396721	Eh
Final Single Point Energy	-1079.76520254
CPCM Dielectric	-0.03257859	Eh
Nuclear Repulsion	2151.56935662	Eh
Dispersion correction	-0.025530446	Eh

Report data

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