Bioresmethrin_CONF40_water

Title:	Bioresmethrin_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454719
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_CONF40_water
O	-1.684777	2.243881	0.112282
O	-1.089344	1.238890	2.025025
O	2.201623	3.361185	-1.536135
C	-1.448693	-1.258126	0.123465
C	-2.539119	-1.216524	1.152635
C	-2.259050	0.015669	0.334019
C	-0.015091	-1.345017	0.587041
C	-1.694467	-1.985249	-1.174823
C	-3.826782	-1.929267	0.965496
C	-1.623698	1.199221	0.938459
C	-4.145832	-3.091945	1.540933
C	-5.481979	-3.731975	1.316640
C	-3.223107	-3.848155	2.447211
C	-0.893450	3.409810	0.409002
C	0.474213	3.232984	-0.147001
C	1.502995	2.342343	0.301997
C	0.958969	3.820597	-1.265537
C	2.522085	2.451095	-0.581549
C	3.808851	1.712839	-0.717837
C	3.559679	0.243824	-0.965598
C	2.939406	-0.176047	-2.141887
C	3.902412	-0.708574	-0.012751
C	2.669589	-1.518852	-2.358475
C	3.634993	-2.056258	-0.228000
C	3.018142	-2.465156	-1.400977
H	-2.176498	-1.170375	2.175437
H	-2.959099	0.238094	-0.464601
H	0.140805	-0.943342	1.585501
H	0.295017	-2.391098	0.610004
H	0.653442	-0.821493	-0.099086
H	-1.531299	-3.057211	-1.047710
H	-2.707719	-1.845874	-1.549043
H	-1.003486	-1.636807	-1.944979
H	-4.555824	-1.460281	0.310519
H	-6.123704	-3.130784	0.672708
H	-6.005668	-3.888807	2.263363
H	-5.372000	-4.718895	0.859860
H	-3.626483	-3.895262	3.462477
H	-2.223760	-3.418956	2.503355
H	-3.120915	-4.882936	2.110443
H	-0.884757	3.610312	1.479680
H	-1.403109	4.235697	-0.082574
H	1.483630	1.690924	1.161071
H	0.551085	4.556597	-1.941281
H	4.405214	1.837044	0.187613
H	4.389343	2.143014	-1.536664
H	2.662782	0.554461	-2.893716
H	4.382510	-0.395314	0.906923
H	2.187817	-1.828950	-3.277026
H	3.908408	-2.784558	0.524598
H	2.806573	-3.513182	-1.568877

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	1.333272
O1	C14	1.440011
O2	C10	1.211501
O3	C17	1.352210
O3	C18	1.357275
C4	C6	1.524324
C4	C5	1.499983
C4	C8	1.508199
C4	C7	1.509194
C5	C6	1.505613
C5	H26	1.086162
C5	C9	1.483610
C6	C10	1.473029
C6	H27	1.085051
C7	H29	1.091320
C7	H28	1.087460
C7	H30	1.091689
C8	H32	1.089103
C8	H31	1.091734
C8	H33	1.091791
C9	C11	1.335942
C9	H34	1.086483
C11	C13	1.498204
C11	C12	1.498411
C12	H35	1.089904
C12	H37	1.093048
C12	H36	1.093220
C13	H39	1.089063
C13	H40	1.092990
C13	H38	1.093479
C14	H41	1.089325
C14	H42	1.087883
C14	C15	1.486913
C15	C16	1.432911
C15	C17	1.353292
C16	C18	1.353154
C16	H43	1.078300
C17	H44	1.079211
C18	C19	1.489753
C19	H45	1.091291
C19	H46	1.092016
C19	C20	1.510456
C20	C21	1.394520
C20	C22	1.390124
C21	H47	1.084163
C21	C23	1.386664
C22	H48	1.083709
C22	C24	1.390718
C23	H49	1.082590
C23	C25	1.390605
C24	C25	1.386931
C24	H50	1.082396
C25	H51	1.082271

Solvation input


CPCM Dielectric	-0.02896436Eh
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	-1079.73823999	Eh
Nuclear Repulsion	2177.17115658	Eh
Electronic Energy	-3256.90939657	Eh
One Electron Energy	-5793.86005151	Eh
Two Electron Energy	2536.95065494	Eh
Potential Energy	-2154.59060041	Eh
Kinetic Energy	1074.85236042	Eh
Virial Ratio	2.00454563
Dispersion correction	-0.026856318	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.64011	14.56841	-0.07170
y	-25.11318	24.66123	-0.45195
z	3.89012	-4.71933	-0.82921
μ [Debye]			2.40733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73823999	Eh
Final Single Point Energy	-1079.76509631
CPCM Dielectric	-0.02896436	Eh
Nuclear Repulsion	2177.17115658	Eh
Dispersion correction	-0.026856318	Eh

Report data

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