Bioresmethrin_CONF21_octanol

Title:	Bioresmethrin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454494
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_CONF21_octanol
O	-1.838445	2.151152	0.893078
O	-2.220622	1.691080	-1.262315
O	2.517615	2.322072	0.796858
C	-4.090080	-0.575604	-0.149940
C	-2.728144	-1.123472	-0.389071
C	-2.890004	0.145397	0.439447
C	-4.860542	0.019152	-1.302564
C	-4.974960	-1.254496	0.868364
C	-2.201465	-2.354417	0.249862
C	-2.311982	1.389701	-0.093903
C	-0.928938	-2.477951	0.637271
C	-0.400562	-3.742481	1.237373
C	0.048193	-1.343523	0.492148
C	-1.002367	3.271083	0.554971
C	0.402231	2.823412	0.352722
C	0.984740	2.186260	-0.792768
C	1.387442	2.873568	1.280129
C	2.267831	1.902797	-0.466708
C	3.363516	1.203407	-1.190423
C	3.466029	-0.255719	-0.807047
C	3.971851	-0.636407	0.434618
C	3.028648	-1.245469	-1.681848
C	4.032750	-1.975429	0.793120
C	3.090792	-2.586836	-1.326856
C	3.590759	-2.956050	-0.086344
H	-2.336976	-0.925575	-1.385591
H	-2.770183	0.023420	1.509902
H	-4.220700	0.418101	-2.086191
H	-5.490967	-0.748977	-1.755672
H	-5.518174	0.822086	-0.963184
H	-5.514979	-2.088675	0.415157
H	-4.412034	-1.645016	1.716715
H	-5.717468	-0.556101	1.259398
H	-2.881298	-3.193373	0.369882
H	0.019356	-3.560347	2.230325
H	0.413598	-4.149761	0.631245
H	-1.169122	-4.510194	1.329693
H	1.055921	-1.640724	0.781558
H	-0.229087	-0.492860	1.119582
H	0.093815	-0.975022	-0.534310
H	-1.069160	3.940366	1.411592
H	-1.393865	3.799306	-0.314645
H	0.509304	1.967354	-1.735329
H	1.426115	3.266151	2.284846
H	4.314055	1.710229	-1.002508
H	3.169816	1.287563	-2.260434
H	4.326198	0.116810	1.128524
H	2.633967	-0.965909	-2.651795
H	4.427181	-2.254078	1.762266
H	2.746399	-3.343183	-2.020864
H	3.638903	-4.000716	0.193732

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	1.437911
O1	C10	1.333483
O2	C10	1.210108
O3	C18	1.354541
O3	C17	1.347216
C4	C5	1.487351
C4	C8	1.510248
C4	C6	1.519013
C4	C7	1.508605
C5	H26	1.088682
C5	C9	1.483527
C5	C6	1.524031
C6	H27	1.084025
C6	C10	1.472027
C7	H28	1.087488
C7	H30	1.091953
C7	H29	1.092138
C8	H33	1.091779
C8	H31	1.092187
C8	H32	1.090454
C9	H34	1.086474
C9	C11	1.335916
C11	C12	1.496108
C11	C13	1.504251
C12	H35	1.093370
C12	H37	1.090225
C12	H36	1.093675
C13	H38	1.089772
C13	H40	1.091554
C13	H39	1.092788
C14	H41	1.089128
C14	H42	1.090194
C14	C15	1.488022
C15	C17	1.353972
C15	C16	1.434373
C16	C18	1.353879
C16	H43	1.078137
C17	H44	1.079386
C18	C19	1.487762
C19	H45	1.093483
C19	C20	1.512129
C19	H46	1.090654
C20	C21	1.393740
C20	C22	1.391468
C21	H47	1.083699
C21	C23	1.387520
C22	C24	1.388937
C22	H48	1.083847
C23	H49	1.082804
C23	C25	1.389399
C24	C25	1.387500
C24	H50	1.082735
C25	H51	1.082630

Solvation input


CPCM Dielectric	-0.02274451Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75044924	Eh
Nuclear Repulsion	2217.42894521	Eh
Electronic Energy	-3297.17939444	Eh
One Electron Energy	-5874.28410368	Eh
Two Electron Energy	2577.10470924	Eh
Potential Energy	-2154.60792877	Eh
Kinetic Energy	1074.85747953	Eh
Virial Ratio	2.00455220
Dispersion correction	-0.028515692	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.12869	13.41150	0.28281
y	-16.52465	16.19972	-0.32493
z	1.57489	-0.86033	0.71456
μ [Debye]			2.12077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75044924	Eh
Final Single Point Energy	-1079.77896493
CPCM Dielectric	-0.02274451	Eh
Nuclear Repulsion	2217.42894521	Eh
Dispersion correction	-0.028515692	Eh

Report data

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