Bioresmethrin_CONF74_gas

Title:	Bioresmethrin_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454428
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_CONF74_gas
O	-1.712518	2.092110	0.085972
O	-0.958726	0.913151	1.832970
O	2.331337	2.704411	-1.414399
C	-1.920975	-1.431530	-0.052733
C	-2.814338	-1.287904	1.145000
C	-2.503231	-0.074254	0.297996
C	-0.455237	-1.714520	0.173759
C	-2.445551	-2.075176	-1.314154
C	-4.187943	-1.820203	1.185679
C	-1.644542	0.998437	0.846684
C	-4.803540	-2.379720	2.230157
C	-6.213183	-2.879193	2.110619
C	-4.194993	-2.567984	3.586951
C	-0.816513	3.167678	0.388741
C	0.565368	2.877698	-0.080990
C	1.608148	2.183249	0.610574
C	1.075583	3.166584	-1.302111
C	2.651358	2.104429	-0.246874
C	3.973240	1.433356	-0.159541
C	4.025483	0.174602	-0.995121
C	4.825953	0.093619	-2.126176
C	3.246270	-0.924539	-0.645697
C	4.854747	-1.064136	-2.892607
C	3.272210	-2.081237	-1.406771
C	4.078637	-2.154659	-2.534966
H	-2.280004	-1.294894	2.088137
H	-3.283726	0.273325	-0.370154
H	-0.086050	-1.309018	1.113007
H	-0.290085	-2.793757	0.189071
H	0.151058	-1.298132	-0.633529
H	-2.388773	-3.162762	-1.241305
H	-3.480390	-1.814136	-1.530280
H	-1.845981	-1.767104	-2.172283
H	-4.755805	-1.739294	0.263563
H	-6.622982	-2.720384	1.113819
H	-6.870035	-2.378894	2.826817
H	-6.271633	-3.948379	2.330337
H	-4.187676	-3.625810	3.861484
H	-4.788828	-2.055184	4.347556
H	-3.174599	-2.201249	3.666662
H	-0.831840	3.389885	1.456837
H	-1.231006	4.024827	-0.140673
H	1.566381	1.786712	1.611079
H	0.668158	3.679522	-2.158722
H	4.156012	1.191409	0.889555
H	4.771054	2.116370	-0.463137
H	5.432515	0.943709	-2.414607
H	2.606474	-0.869728	0.227591
H	5.483682	-1.110952	-3.772050
H	2.661279	-2.927113	-1.118867
H	4.100206	-3.057735	-3.130553

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	1.432250
O1	C10	1.333951
O2	C10	1.204316
O3	C18	1.351113
O3	C17	1.342807
C4	C6	1.517969
C4	C5	1.501096
C4	C8	1.510180
C4	C7	1.509891
C5	C6	1.512333
C5	H26	1.084006
C5	C9	1.473699
C6	C10	1.479551
C6	H27	1.084623
C7	H28	1.087620
C7	H29	1.091908
C7	H30	1.092102
C8	H32	1.088919
C8	H31	1.091501
C8	H33	1.091228
C9	C11	1.335273
C9	H34	1.085961
C11	C12	1.500285
C11	C13	1.498887
C12	H37	1.093092
C12	H35	1.089388
C12	H36	1.093020
C13	H40	1.087222
C13	H38	1.092894
C13	H39	1.092760
C14	C15	1.488063
C14	H41	1.091073
C14	H42	1.089398
C15	C16	1.431052
C15	C17	1.354589
C16	C18	1.352670
C16	H43	1.077031
C17	H44	1.078370
C18	C19	1.485038
C19	H45	1.092038
C19	C20	1.511749
C19	H46	1.093246
C20	C21	1.388019
C20	C22	1.391898
C21	H47	1.083403
C21	C23	1.388756
C22	H48	1.083963
C22	C24	1.384867
C23	H49	1.082207
C23	C25	1.385458
C24	C25	1.388719
C24	H50	1.082419
C25	H51	1.082005

Total SCF energy

	Value	Units
Total Energy	-1079.73263472	Eh
Nuclear Repulsion	2127.10519121	Eh
Electronic Energy	-3206.83782593	Eh
One Electron Energy	-5692.56122164	Eh
Two Electron Energy	2485.72339571	Eh
Potential Energy	-2154.64654639	Eh
Kinetic Energy	1074.91391167	Eh
Virial Ratio	2.00448289
Dispersion correction	-0.024145020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.49412	19.26968	-0.22444
y	-20.70381	20.59492	-0.10889
z	6.36808	-6.70669	-0.33861
μ [Debye]			1.06902

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73263472	Eh
Final Single Point Energy	-1079.75677974
Nuclear Repulsion	2127.10519121	Eh
Dispersion correction	-0.024145020	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License