Bioresmethrin_CONF324_gas

Title:	Bioresmethrin_CONF324_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454379
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_CONF324_gas
O	-1.054467	1.195161	1.608082
O	-0.961546	-1.029936	1.381425
O	2.545851	2.065576	-0.853658
C	-3.545513	-0.489856	-0.321791
C	-3.904173	-1.083140	1.008273
C	-3.005755	0.133480	0.952406
C	-2.633147	-1.273984	-1.234244
C	-4.566273	0.326562	-1.078044
C	-5.250069	-0.970886	1.599338
C	-1.581164	0.002062	1.328510
C	-5.950494	-1.943151	2.188059
C	-7.312935	-1.671505	2.754299
C	-5.485533	-3.358909	2.345577
C	0.336562	1.247684	1.942419
C	1.204551	1.287329	0.735035
C	1.543562	0.219447	-0.157334
C	1.846271	2.376404	0.250595
C	2.355695	0.751595	-1.099638
C	3.055181	0.168776	-2.274143
C	4.556543	0.170079	-2.115466
C	5.332793	1.172400	-2.682727
C	5.184050	-0.823110	-1.371475
C	6.710164	1.180972	-2.515276
C	6.559474	-0.819782	-1.203827
C	7.327365	0.184069	-1.776358
H	-3.367105	-1.997442	1.234588
H	-3.454170	1.084004	1.220356
H	-1.952900	-1.926982	-0.693567
H	-3.231223	-1.895944	-1.902831
H	-2.033583	-0.604360	-1.854346
H	-5.234811	-0.326315	-1.641934
H	-5.183653	0.946671	-0.429904
H	-4.070107	0.990207	-1.788265
H	-5.709988	0.011791	1.553199
H	-7.619755	-0.636114	2.610863
H	-7.342398	-1.884161	3.825954
H	-8.067279	-2.311830	2.290029
H	-5.477839	-3.646700	3.399585
H	-4.490277	-3.541480	1.947815
H	-6.171310	-4.044992	1.842515
H	0.601972	0.409775	2.588918
H	0.450963	2.166759	2.516768
H	1.218533	-0.805241	-0.092472
H	1.893639	3.400984	0.583733
H	2.778144	0.711694	-3.182668
H	2.691727	-0.852356	-2.403154
H	4.856944	1.954326	-3.261754
H	4.588376	-1.605837	-0.916871
H	7.301734	1.967894	-2.964271
H	7.033422	-1.602487	-0.626454
H	8.401669	0.187630	-1.647415

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	1.431608
O1	C10	1.333812
O2	C10	1.204884
O3	C17	1.343652
O3	C18	1.350264
C4	C5	1.499898
C4	C6	1.517717
C4	C8	1.510102
C4	C7	1.509914
C5	C6	1.513420
C5	C9	1.474244
C5	H26	1.084255
C6	H27	1.084605
C6	C10	1.479251
C7	H29	1.091576
C7	H28	1.086956
C7	H30	1.091971
C8	H33	1.091338
C8	H32	1.088935
C8	H31	1.091404
C9	H34	1.085960
C9	C11	1.335098
C11	C12	1.500222
C11	C13	1.498456
C12	H36	1.092948
C12	H37	1.092976
C12	H35	1.089379
C13	H38	1.092619
C13	H39	1.087236
C13	H40	1.092736
C14	H41	1.091098
C14	C15	1.487532
C14	H42	1.089800
C15	C17	1.353725
C15	C16	1.432349
C16	H43	1.076957
C16	C18	1.353026
C17	H44	1.078420
C18	C19	1.486076
C19	C20	1.509724
C19	H46	1.091537
C19	H45	1.094042
C20	C22	1.390580
C20	C21	1.388883
C21	C23	1.387539
C21	H47	1.083103
C22	C24	1.385607
C22	H48	1.083584
C23	H49	1.082034
C23	C25	1.385912
C24	H50	1.081949
C24	C25	1.387503
C25	H51	1.082020

Total SCF energy

	Value	Units
Total Energy	-1079.73361077	Eh
Nuclear Repulsion	2039.00178023	Eh
Electronic Energy	-3118.73539100	Eh
One Electron Energy	-5516.34141885	Eh
Two Electron Energy	2397.60602785	Eh
Potential Energy	-2154.64851294	Eh
Kinetic Energy	1074.91490218	Eh
Virial Ratio	2.00448287
Dispersion correction	-0.021941808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.34988	29.96350	-0.38638
y	-11.74332	11.98956	0.24623
z	1.83937	-1.94289	-0.10353
μ [Debye]			1.19392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73361077	Eh
Final Single Point Energy	-1079.75555258
Nuclear Repulsion	2039.00178023	Eh
Dispersion correction	-0.021941808	Eh

Report data

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