Bioresmethrin_CONF9_water

Title:	Bioresmethrin_CONF9_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454796
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_CONF9_water
O	-1.907141	2.243549	0.813722
O	-2.012267	1.729398	-1.361461
O	2.333119	2.023043	1.007147
C	-3.678281	-0.762414	-0.447042
C	-2.233180	-1.123180	-0.404570
C	-2.713287	0.143536	0.293179
C	-4.299040	-0.346835	-1.757847
C	-4.636246	-1.513998	0.446752
C	-1.708892	-2.258889	0.396011
C	-2.202534	1.429984	-0.202842
C	-0.647160	-2.207294	1.205254
C	-0.198710	-3.411757	1.974449
C	0.164091	-0.965622	1.430244
C	-1.035707	3.363541	0.560250
C	0.363426	2.873668	0.431453
C	1.048120	2.436275	-0.749519
C	1.197745	2.598217	1.461317
C	2.234012	1.926547	-0.344469
C	3.321981	1.214027	-1.061635
C	3.178620	-0.281641	-0.896280
C	3.970585	-0.986032	0.003322
C	2.203188	-0.970168	-1.614829
C	3.797091	-2.354269	0.178175
C	2.026711	-2.334691	-1.442624
C	2.825751	-3.032695	-0.544105
H	-1.699573	-0.928464	-1.333148
H	-2.768881	0.079213	1.373502
H	-3.583984	0.083275	-2.454798
H	-4.739452	-1.220978	-2.241598
H	-5.100191	0.377862	-1.601986
H	-4.961990	-2.439856	-0.031640
H	-4.192990	-1.774270	1.408131
H	-5.526348	-0.913916	0.644120
H	-2.233678	-3.204969	0.290096
H	-0.850358	-4.270564	1.815311
H	-0.170908	-3.201842	3.046871
H	0.817435	-3.698749	1.690859
H	0.053903	-0.233034	0.633580
H	1.225076	-1.210160	1.514229
H	-0.116818	-0.482985	2.370487
H	-1.149599	4.003887	1.433016
H	-1.360343	3.925008	-0.315732
H	0.699530	2.491220	-1.768174
H	1.120027	2.749088	2.526891
H	4.299119	1.542790	-0.701302
H	3.262809	1.481284	-2.117720
H	4.732366	-0.464039	0.570163
H	1.573563	-0.431203	-2.313825
H	4.423639	-2.889643	0.879949
H	1.266011	-2.854937	-2.010354
H	2.691094	-4.098119	-0.409558

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	C10	1.335121
O1	C14	1.441536
O2	C10	1.211713
O3	C18	1.358676
O3	C17	1.351358
C4	C7	1.508727
C4	C6	1.516537
C4	C8	1.510445
C4	C5	1.490058
C5	H26	1.088535
C5	C9	1.485141
C5	C6	1.523787
C6	C10	1.470324
C6	H27	1.083663
C7	H28	1.087217
C7	H30	1.091477
C7	H29	1.091835
C8	H33	1.091483
C8	H32	1.090168
C8	H31	1.091870
C9	H34	1.087054
C9	C11	1.335968
C11	C12	1.497832
C11	C13	1.500166
C12	H36	1.093127
C12	H35	1.089734
C12	H37	1.093315
C13	H40	1.093575
C13	H39	1.092035
C13	H38	1.087888
C14	H41	1.088455
C14	H42	1.089944
C14	C15	1.487998
C15	C17	1.353729
C15	C16	1.433462
C16	C18	1.352859
C16	H43	1.078050
C17	H44	1.079004
C18	C19	1.485156
C19	H46	1.090983
C19	H45	1.092119
C19	C20	1.511594
C20	C21	1.390201
C20	C22	1.393503
C21	C23	1.390232
C21	H47	1.083557
C22	H48	1.084208
C22	C24	1.386622
C23	H49	1.082439
C23	C25	1.387606
C24	H50	1.082422
C24	C25	1.390328
C25	H51	1.082296

Solvation input


CPCM Dielectric	-0.02791170Eh
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	-1079.73782212	Eh
Nuclear Repulsion	2268.50974954	Eh
Electronic Energy	-3348.24757167	Eh
One Electron Energy	-5976.75735859	Eh
Two Electron Energy	2628.50978692	Eh
Potential Energy	-2154.59635343	Eh
Kinetic Energy	1074.85853130	Eh
Virial Ratio	2.00453947
Dispersion correction	-0.030702653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.41006	11.61611	0.20605
y	-16.36272	16.01258	-0.35014
z	2.92472	-2.03067	0.89405
μ [Debye]			2.49613

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73782212	Eh
Final Single Point Energy	-1079.76852478
CPCM Dielectric	-0.0279117	Eh
Nuclear Repulsion	2268.50974954	Eh
Dispersion correction	-0.030702653	Eh

Report data

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