Bioresmethrin_CONF19_water

Title:	Bioresmethrin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454675
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_CONF19_water
O	-1.938068	2.201965	0.711855
O	-2.120895	1.591929	-1.432688
O	2.358139	2.147408	0.902683
C	-4.012450	-0.669086	-0.289119
C	-2.623409	-1.173640	-0.457607
C	-2.858961	0.121044	0.306871
C	-4.762570	-0.145802	-1.488446
C	-4.908250	-1.335352	0.727432
C	-2.070214	-2.347091	0.264053
C	-2.297275	1.357481	-0.256360
C	-0.842100	-2.363243	0.790290
C	-0.298694	-3.563536	1.499589
C	0.067578	-1.167640	0.725589
C	-1.068992	3.300726	0.377010
C	0.336733	2.821817	0.278525
C	1.026358	2.288912	-0.860411
C	1.199185	2.704619	1.314601
C	2.245630	1.893207	-0.426884
C	3.387747	1.210690	-1.090470
C	3.445008	-0.256002	-0.731400
C	2.915736	-1.212808	-1.592253
C	3.985367	-0.672443	0.483198
C	2.919640	-2.557887	-1.247239
C	3.987914	-2.015897	0.832385
C	3.452964	-2.963479	-0.031297
H	-2.209699	-1.010445	-1.450910
H	-2.773963	0.048269	1.384841
H	-4.110631	0.249549	-2.263904
H	-5.348810	-0.951603	-1.934161
H	-5.459302	0.642481	-1.197361
H	-4.358687	-1.681783	1.602765
H	-5.679537	-0.644547	1.072245
H	-5.411418	-2.198208	0.286650
H	-2.696022	-3.231713	0.342465
H	0.000672	-3.310981	2.520031
H	0.600252	-3.934770	1.000324
H	-1.021471	-4.377725	1.548915
H	-0.191461	-0.435681	1.495186
H	0.013446	-0.656362	-0.235146
H	1.105786	-1.451567	0.895632
H	-1.181126	4.001198	1.202156
H	-1.399481	3.797450	-0.534517
H	0.659130	2.210571	-1.870639
H	1.129668	2.973318	2.357110
H	4.325726	1.701918	-0.819072
H	3.267967	1.324329	-2.168108
H	2.493499	-0.902262	-2.540645
H	4.412536	0.056660	1.161332
H	2.503842	-3.289114	-1.928371
H	4.410807	-2.323721	1.780059
H	3.455199	-4.011030	0.240669

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	1.440378
O1	C10	1.334025
O2	C10	1.212363
O3	C18	1.358317
O3	C17	1.350309
C4	C5	1.487413
C4	C8	1.509882
C4	C6	1.519884
C4	C7	1.508274
C5	H26	1.088320
C5	C9	1.484522
C5	C6	1.521880
C6	H27	1.083762
C6	C10	1.470203
C7	H28	1.087503
C7	H30	1.091584
C7	H29	1.091629
C8	H32	1.091325
C8	H31	1.090065
C8	H33	1.091782
C9	H34	1.086435
C9	C11	1.336207
C11	C12	1.496362
C11	C13	1.503718
C12	H35	1.093026
C12	H37	1.089836
C12	H36	1.093245
C13	H39	1.089655
C13	H40	1.089681
C13	H38	1.093227
C14	H41	1.088164
C14	H42	1.089421
C14	C15	1.488327
C15	C17	1.353149
C15	C16	1.434136
C16	C18	1.353201
C16	H43	1.077754
C17	H44	1.078822
C18	C19	1.486811
C19	H45	1.093054
C19	C20	1.511091
C19	H46	1.090213
C20	C22	1.393075
C20	C21	1.391645
C21	C23	1.388628
C21	H47	1.083591
C22	C24	1.388095
C22	H48	1.083481
C23	C25	1.388328
C23	H49	1.082369
C24	H50	1.082442
C24	C25	1.389255
C25	H51	1.082282

Solvation input


CPCM Dielectric	-0.02755572Eh
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	-1079.73780229	Eh
Nuclear Repulsion	2233.99203946	Eh
Electronic Energy	-3313.72984175	Eh
One Electron Energy	-5907.66769458	Eh
Two Electron Energy	2593.93785283	Eh
Potential Energy	-2154.60448976	Eh
Kinetic Energy	1074.86668746	Eh
Virial Ratio	2.00453183
Dispersion correction	-0.029262983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.50980	12.73393	0.22413
y	-15.98844	15.71959	-0.26885
z	2.23419	-1.38109	0.85310
μ [Debye]			2.34384

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73780229	Eh
Final Single Point Energy	-1079.76706527
CPCM Dielectric	-0.02755572	Eh
Nuclear Repulsion	2233.99203946	Eh
Dispersion correction	-0.029262983	Eh

Report data

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