Bioresmethrin_CONF28_water

Title:	Bioresmethrin_CONF28_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454698
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_CONF28_water
O	-2.067393	1.995043	-0.397682
O	-2.169223	2.104354	1.830642
O	2.114730	2.078348	0.757049
C	-3.982906	-0.426480	-0.174125
C	-2.567593	-0.867405	-0.287692
C	-2.952816	0.146707	0.785181
C	-4.582700	0.413887	-1.273838
C	-4.985665	-1.350374	0.475569
C	-2.066776	-2.204330	0.111067
C	-2.381938	1.501786	0.798895
C	-0.800104	-2.405872	0.486396
C	-0.278853	-3.767137	0.822807
C	0.177573	-1.266764	0.578584
C	-1.184719	3.131970	-0.436370
C	0.217765	2.683873	-0.223870
C	1.107772	2.150797	-1.212426
C	0.886735	2.608395	0.951332
C	2.244463	1.803127	-0.565857
C	3.513334	1.175299	-1.018430
C	3.561867	-0.298981	-0.695597
C	4.016284	-0.744430	0.542686
C	3.110739	-1.234865	-1.622096
C	4.018259	-2.098966	0.849053
C	3.110453	-2.589342	-1.318681
C	3.563973	-3.025565	-0.080446
H	-2.027578	-0.420496	-1.118987
H	-3.024832	-0.250258	1.791484
H	-5.327413	1.107100	-0.878728
H	-3.845183	0.988895	-1.828288
H	-5.089102	-0.236135	-1.989895
H	-4.554990	-1.922160	1.297614
H	-5.826091	-0.780294	0.875461
H	-5.384470	-2.059921	-0.251886
H	-2.750943	-3.046091	0.057161
H	0.539638	-4.046628	0.153592
H	-1.050551	-4.533407	0.750100
H	0.132546	-3.791468	1.835049
H	-0.197809	-0.462661	1.216033
H	0.373090	-0.825124	-0.401366
H	1.134906	-1.589548	0.986979
H	-1.488345	3.885920	0.288797
H	-1.313141	3.552104	-1.431722
H	0.918055	2.047930	-2.269551
H	0.633979	2.895031	1.959989
H	4.364973	1.687994	-0.564325
H	3.591409	1.321858	-2.096112
H	4.376006	-0.027892	1.271777
H	2.755005	-0.899571	-2.589353
H	4.375538	-2.431260	1.815297
H	2.757376	-3.304743	-2.050344
H	3.566151	-4.081409	0.157317

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	1.331930
O1	C14	1.439866
O2	C10	1.213605
O3	C17	1.351543
O3	C18	1.357445
C4	C8	1.510367
C4	C5	1.486749
C4	C6	1.519834
C4	C7	1.508422
C5	H26	1.087380
C5	C9	1.482294
C5	C6	1.525738
C6	C10	1.470486
C6	H27	1.084165
C7	H29	1.087189
C7	H28	1.091446
C7	H30	1.091654
C8	H33	1.091647
C8	H32	1.091431
C8	H31	1.090036
C9	C11	1.336394
C9	H34	1.086072
C11	C12	1.495967
C11	C13	1.503967
C12	H37	1.092920
C12	H36	1.089942
C12	H35	1.093568
C13	H40	1.089708
C13	H39	1.092508
C13	H38	1.092627
C14	H42	1.087994
C14	H41	1.089264
C14	C15	1.487585
C15	C17	1.354370
C15	C16	1.433013
C16	H43	1.078929
C16	C18	1.353142
C17	H44	1.078626
C18	C19	1.486279
C19	H45	1.092866
C19	H46	1.090401
C19	C20	1.509993
C20	C21	1.392216
C20	C22	1.392047
C21	H47	1.083698
C21	C23	1.388752
C22	C24	1.388045
C22	H48	1.083769
C23	H49	1.082449
C23	C25	1.388859
C24	C25	1.388955
C24	H50	1.082494
C25	H51	1.082286

Solvation input


CPCM Dielectric	-0.02900997Eh
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	-1079.73613077	Eh
Nuclear Repulsion	2234.76669610	Eh
Electronic Energy	-3314.50282687	Eh
One Electron Energy	-5908.87460231	Eh
Two Electron Energy	2594.37177544	Eh
Potential Energy	-2154.60255277	Eh
Kinetic Energy	1074.86642200	Eh
Virial Ratio	2.00453052
Dispersion correction	-0.029577066	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.52596	11.80835	0.28239
y	-16.16926	15.56062	-0.60864
z	-2.93079	1.40050	-1.53028
μ [Debye]			4.24713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73613077	Eh
Final Single Point Energy	-1079.76570784
CPCM Dielectric	-0.02900997	Eh
Nuclear Repulsion	2234.7666961	Eh
Dispersion correction	-0.029577066	Eh

Report data

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