Bioresmethrin_CONF49_water

Title:	Bioresmethrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454739
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_CONF49_water
O	-2.092897	2.014592	-0.039777
O	-1.496707	1.767333	2.098427
O	1.909762	1.815847	-1.544873
C	-3.953360	-0.411341	0.390442
C	-2.672044	-0.799476	-0.257486
C	-2.645268	-0.003423	1.048821
C	-4.841923	0.609897	-0.277212
C	-4.738610	-1.454227	1.150049
C	-2.115873	-2.170243	-0.290524
C	-2.041800	1.338090	1.102171
C	-0.858218	-2.418744	-0.669855
C	-0.309424	-3.809328	-0.728021
C	0.078885	-1.307135	-1.060272
C	-1.221123	3.149168	-0.208982
C	0.165479	2.678933	-0.473301
C	1.206663	2.403278	0.472197
C	0.655131	2.301484	-1.677775
C	2.240119	1.882413	-0.228294
C	3.555561	1.327353	0.181139
C	3.529106	-0.183073	0.201312
C	2.939107	-0.854850	1.269608
C	4.044594	-0.924263	-0.856277
C	2.870313	-2.239910	1.283579
C	3.977245	-2.312712	-0.845641
C	3.390139	-2.973884	0.223742
H	-2.412207	-0.196503	-1.122996
H	-2.404953	-0.575601	1.937849
H	-5.584691	0.098346	-0.891897
H	-5.382800	1.199964	0.464751
H	-4.303117	1.294784	-0.927012
H	-4.100670	-2.158473	1.683159
H	-5.390226	-0.979003	1.885287
H	-5.371309	-2.026075	0.468704
H	-2.758734	-2.996970	-0.004499
H	0.053572	-4.045186	-1.731827
H	-1.051899	-4.557717	-0.451643
H	0.549077	-3.918501	-0.060131
H	0.145550	-0.543916	-0.281004
H	-0.255197	-0.799752	-1.968976
H	1.085967	-1.678178	-1.249086
H	-1.272935	3.814804	0.652211
H	-1.625924	3.677813	-1.069264
H	1.187532	2.574099	1.536530
H	0.244756	2.325122	-2.675529
H	3.783709	1.710244	1.176725
H	4.343607	1.681613	-0.487444
H	2.527990	-0.286681	2.096301
H	4.506493	-0.414206	-1.693321
H	2.410384	-2.748079	2.121435
H	4.384473	-2.876932	-1.674829
H	3.337121	-4.054806	0.233633

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	1.328274
O1	C14	1.440792
O2	C10	1.214044
O3	C18	1.359024
O3	C17	1.351889
C4	C6	1.520186
C4	C7	1.509382
C4	C8	1.510375
C4	C5	1.487357
C5	C9	1.479669
C5	H26	1.086370
C5	C6	1.529985
C6	C10	1.471964
C6	H27	1.084209
C7	H30	1.087024
C7	H28	1.091433
C7	H29	1.091438
C8	H31	1.089558
C8	H32	1.091337
C8	H33	1.091581
C9	H34	1.085614
C9	C11	1.336915
C11	C12	1.496089
C11	C13	1.505411
C12	H35	1.093170
C12	H36	1.089835
C12	H37	1.093170
C13	H38	1.092797
C13	H40	1.089742
C13	H39	1.093065
C14	H42	1.087849
C14	H41	1.089683
C14	C15	1.487834
C15	C17	1.353878
C15	C16	1.433184
C16	H43	1.078124
C16	C18	1.352782
C17	H44	1.079110
C18	C19	1.485300
C19	H45	1.090802
C19	C20	1.510792
C19	H46	1.092483
C20	C21	1.393068
C20	C22	1.390534
C21	C23	1.386838
C21	H47	1.084092
C22	H48	1.083583
C22	C24	1.390122
C23	H49	1.082485
C23	C25	1.390033
C24	H50	1.082466
C24	C25	1.387596
C25	H51	1.082267

Solvation input


CPCM Dielectric	-0.02983406Eh
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	-1079.73591240	Eh
Nuclear Repulsion	2246.26415071	Eh
Electronic Energy	-3326.00006311	Eh
One Electron Energy	-5932.01050453	Eh
Two Electron Energy	2606.01044142	Eh
Potential Energy	-2154.59650063	Eh
Kinetic Energy	1074.86058823	Eh
Virial Ratio	2.00453577
Dispersion correction	-0.029707544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.46377	12.32357	-0.14020
y	-15.29263	14.96307	-0.32956
z	-2.12783	1.01570	-1.11214
μ [Debye]			2.96979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7359124	Eh
Final Single Point Energy	-1079.76561994
CPCM Dielectric	-0.02983406	Eh
Nuclear Repulsion	2246.26415071	Eh
Dispersion correction	-0.029707544	Eh

Report data

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