Bioresmethrin_CONF67_water

Title:	Bioresmethrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454766
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_CONF67_water
O	-1.739816	2.426651	0.758354
O	-1.992295	1.607097	-1.308079
O	2.544187	2.536792	0.681762
C	-3.827460	-0.505208	0.148168
C	-2.455877	-1.068856	-0.061040
C	-2.616798	0.292914	0.594652
C	-4.625389	-0.088604	-1.062143
C	-4.686854	-1.053319	1.261819
C	-1.903734	-2.184442	0.735472
C	-2.105461	1.481945	-0.108504
C	-1.415878	-3.331138	0.250364
C	-0.853567	-4.376229	1.166250
C	-1.377195	-3.693325	-1.202790
C	-0.948326	3.531935	0.277941
C	0.467200	3.100434	0.130657
C	1.082349	2.436126	-0.980484
C	1.407981	3.133084	1.103819
C	2.335068	2.107240	-0.590927
C	3.402024	1.296202	-1.227451
C	3.443753	-0.105554	-0.658454
C	4.587711	-0.595552	-0.039564
C	2.321561	-0.929020	-0.742934
C	4.614075	-1.883074	0.485344
C	2.344819	-2.213269	-0.221816
C	3.493003	-2.695051	0.396351
H	-2.119605	-1.018891	-1.091406
H	-2.466555	0.316660	1.668226
H	-5.283489	0.750472	-0.828463
H	-4.004920	0.193708	-1.909323
H	-5.255932	-0.919604	-1.383749
H	-5.191611	-1.966026	0.939425
H	-4.115708	-1.288571	2.159196
H	-5.455919	-0.330854	1.540743
H	-1.890708	-2.043426	1.812523
H	-0.888499	-4.071637	2.212017
H	0.187367	-4.596627	0.913275
H	-1.399146	-5.318443	1.068928
H	-1.933869	-4.617746	-1.376667
H	-0.351077	-3.889480	-1.525071
H	-1.794055	-2.931807	-1.858797
H	-1.044662	4.295558	1.047393
H	-1.358292	3.932350	-0.648880
H	0.643538	2.219883	-1.941027
H	1.407731	3.534926	2.105385
H	4.376744	1.775416	-1.110932
H	3.196146	1.255815	-2.298793
H	5.466945	0.033371	0.034537
H	1.419489	-0.561107	-1.218795
H	5.512511	-2.248887	0.965625
H	1.465004	-2.840387	-0.297465
H	3.510945	-3.696989	0.805140

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	1.441841
O1	C10	1.333270
O2	C10	1.211383
O3	C18	1.359405
O3	C17	1.350800
C4	C6	1.517251
C4	C7	1.508344
C4	C5	1.497567
C4	C8	1.509703
C5	C9	1.477777
C5	H26	1.085002
C5	C6	1.519949
C6	H27	1.084296
C6	C10	1.472986
C7	H30	1.091593
C7	H29	1.087380
C7	H28	1.091673
C8	H32	1.089420
C8	H31	1.091674
C8	H33	1.091428
C9	H34	1.086321
C9	C11	1.337253
C11	C13	1.498110
C11	C12	1.499085
C12	H36	1.093671
C12	H35	1.089782
C12	H37	1.093113
C13	H40	1.088130
C13	H38	1.093011
C13	H39	1.093279
C14	C15	1.487145
C14	H41	1.088328
C14	H42	1.089680
C15	C17	1.353949
C15	C16	1.433300
C16	C18	1.352489
C16	H43	1.077942
C17	H44	1.079172
C18	C19	1.483692
C19	H45	1.092384
C19	C20	1.513413
C19	H46	1.091692
C20	C21	1.389879
C20	C22	1.394471
C21	C23	1.390660
C21	H47	1.083553
C22	H48	1.084222
C22	C24	1.386146
C23	H49	1.082440
C23	C25	1.387094
C24	C25	1.390169
C24	H50	1.083085
C25	H51	1.082271

Solvation input


CPCM Dielectric	-0.03007122Eh
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	-1079.73918438	Eh
Nuclear Repulsion	2176.79251679	Eh
Electronic Energy	-3256.53170117	Eh
One Electron Energy	-5793.09152722	Eh
Two Electron Energy	2536.55982605	Eh
Potential Energy	-2154.59323665	Eh
Kinetic Energy	1074.85405227	Eh
Virial Ratio	2.00454493
Dispersion correction	-0.025216229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.00196	15.94274	-0.05922
y	-21.92256	21.49689	-0.42567
z	-0.03890	0.65124	0.61235
μ [Debye]			1.90155

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73918438	Eh
Final Single Point Energy	-1079.76440061
CPCM Dielectric	-0.03007122	Eh
Nuclear Repulsion	2176.79251679	Eh
Dispersion correction	-0.025216229	Eh

Report data

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