Bioresmethrin_CONF94_gas

Title:	Bioresmethrin_CONF94_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454443
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_CONF94_gas
O	-1.750768	2.300891	1.011355
O	-2.205672	1.698806	-1.096020
O	2.572065	2.500486	0.546009
C	-4.058325	-0.431887	0.266579
C	-2.739115	-1.038431	-0.098127
C	-2.782199	0.248368	0.715140
C	-4.901208	0.161405	-0.836361
C	-4.890486	-1.051370	1.365048
C	-2.205439	-2.269803	0.507486
C	-2.240225	1.471869	0.087270
C	-1.387921	-3.157102	-0.066857
C	-0.932953	-4.373390	0.684678
C	-0.850850	-3.057232	-1.463135
C	-0.968166	3.412101	0.557077
C	0.423236	2.977930	0.261970
C	0.899040	2.260154	-0.882001
C	1.492458	3.088878	1.085326
C	2.203895	1.989744	-0.648881
C	3.205374	1.186598	-1.392226
C	3.538254	-0.118063	-0.701090
C	2.526598	-0.946035	-0.221593
C	4.858367	-0.520783	-0.546750
C	2.831208	-2.149341	0.393301
C	5.166834	-1.726705	0.067670
C	4.153676	-2.545503	0.539353
H	-2.460055	-0.867488	-1.131524
H	-2.557023	0.154350	1.771388
H	-4.307641	0.572399	-1.648666
H	-5.553997	-0.608620	-1.251996
H	-5.538325	0.959467	-0.449726
H	-5.455160	-1.903868	0.983467
H	-4.296179	-1.399715	2.208761
H	-5.605950	-0.324324	1.752653
H	-2.504330	-2.464886	1.532833
H	-1.239574	-5.288977	0.172507
H	-1.332950	-4.406928	1.697228
H	0.157631	-4.410158	0.753495
H	-1.191961	-2.176980	-2.002946
H	-1.135630	-3.934713	-2.049031
H	0.242253	-3.033003	-1.453913
H	-0.982801	4.122803	1.382615
H	-1.435516	3.884173	-0.307874
H	0.330033	1.972258	-1.750090
H	1.620366	3.546317	2.053491
H	4.121718	1.762004	-1.550006
H	2.796309	0.984955	-2.385429
H	1.490465	-0.641990	-0.316056
H	5.657607	0.116992	-0.905479
H	2.030921	-2.774844	0.768293
H	6.201675	-2.021728	0.182825
H	4.391642	-3.483317	1.023752

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	1.433046
O1	C10	1.334458
O2	C10	1.205350
O3	C18	1.350618
O3	C17	1.342617
C4	C6	1.514084
C4	C7	1.509610
C4	C5	1.497071
C4	C8	1.510922
C5	C9	1.472363
C5	H26	1.083977
C5	C6	1.522863
C6	H27	1.084068
C6	C10	1.478145
C7	H29	1.091707
C7	H28	1.086774
C7	H30	1.091928
C8	H32	1.089218
C8	H31	1.091427
C8	H33	1.091202
C9	H34	1.085693
C9	C11	1.336228
C11	C13	1.499337
C11	C12	1.500386
C12	H37	1.093371
C12	H36	1.089211
C12	H35	1.092994
C13	H40	1.093410
C13	H38	1.087472
C13	H39	1.092862
C14	C15	1.487142
C14	H41	1.089415
C14	H42	1.090600
C15	C17	1.354053
C15	C16	1.431873
C16	H43	1.077140
C16	C18	1.352817
C17	H44	1.078404
C18	C19	1.483430
C19	C20	1.513479
C19	H45	1.093468
C19	H46	1.092907
C20	C22	1.388777
C20	C21	1.392445
C21	C23	1.385217
C21	H47	1.083946
C22	H48	1.083618
C22	C24	1.388132
C23	H49	1.082743
C23	C25	1.388235
C24	H50	1.082218
C24	C25	1.385426
C25	H51	1.082019

Total SCF energy

	Value	Units
Total Energy	-1079.73220370	Eh
Nuclear Repulsion	2164.57588955	Eh
Electronic Energy	-3244.30809325	Eh
One Electron Energy	-5767.36278113	Eh
Two Electron Energy	2523.05468788	Eh
Potential Energy	-2154.64299017	Eh
Kinetic Energy	1074.91078647	Eh
Virial Ratio	2.00448541
Dispersion correction	-0.024662347	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.64751	15.65372	0.00621
y	-20.44840	20.17179	-0.27661
z	-1.03896	1.39628	0.35732
μ [Debye]			1.14867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.7322037	Eh
Final Single Point Energy	-1079.75686604
Nuclear Repulsion	2164.57588955	Eh
Dispersion correction	-0.024662347	Eh

Report data

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