Bioresmethrin_CONF35_gas

Title:	Bioresmethrin_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454386
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_CONF35_gas
O	-1.667438	2.181850	0.173182
O	-0.933605	1.054651	1.964476
O	2.198584	3.286969	-1.485521
C	-1.391701	-1.349316	0.001940
C	-2.459927	-1.330919	1.056436
C	-2.178083	-0.075445	0.266027
C	0.048638	-1.468458	0.440694
C	-1.655971	-2.030083	-1.320198
C	-3.756852	-2.013902	0.893718
C	-1.530388	1.080805	0.918777
C	-4.350421	-2.823228	1.773840
C	-5.687134	-3.435282	1.475433
C	-3.779581	-3.200522	3.107003
C	-0.862599	3.315357	0.515162
C	0.500189	3.160495	-0.062935
C	1.544253	2.287370	0.377156
C	0.964321	3.736372	-1.197092
C	2.543546	2.397689	-0.528257
C	3.834132	1.669236	-0.685742
C	3.610013	0.215810	-1.033751
C	2.992594	-0.133655	-2.232423
C	3.981521	-0.793844	-0.156084
C	2.755042	-1.462071	-2.543649
C	3.743647	-2.127056	-0.464200
C	3.129819	-2.464818	-1.658704
H	-2.070227	-1.295746	2.067667
H	-2.892016	0.186956	-0.507222
H	0.718157	-0.949670	-0.248656
H	0.220970	-1.073691	1.438657
H	0.341532	-2.519821	0.445507
H	-0.967655	-1.656157	-2.080124
H	-1.500770	-3.106802	-1.231916
H	-2.669273	-1.872696	-1.687377
H	-4.280454	-1.826047	-0.039462
H	-6.064453	-3.142555	0.496240
H	-6.429754	-3.140571	2.221379
H	-5.636224	-4.526786	1.503058
H	-4.452730	-2.901883	3.914450
H	-2.806012	-2.759901	3.308176
H	-3.669735	-4.285335	3.181541
H	-0.830519	3.454505	1.596302
H	-1.372661	4.172109	0.075794
H	1.531089	1.643492	1.240426
H	0.538456	4.458118	-1.875598
H	4.410749	1.739897	0.238925
H	4.432868	2.155750	-1.459437
H	2.689481	0.642353	-2.925451
H	4.459551	-0.538264	0.782202
H	2.275325	-1.717109	-3.479753
H	4.037395	-2.900366	0.233405
H	2.941893	-3.502549	-1.900471

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	1.336785
O1	C14	1.431626
O2	C10	1.204292
O3	C17	1.344827
O3	C18	1.351359
C4	C6	1.520160
C4	C5	1.501135
C4	C8	1.510408
C4	C7	1.510389
C5	C6	1.510098
C5	H26	1.084293
C5	C9	1.474774
C6	C10	1.477331
C6	H27	1.084651
C7	H30	1.091409
C7	H29	1.086954
C7	H28	1.092062
C8	H33	1.089207
C8	H32	1.091423
C8	H31	1.091369
C9	C11	1.334896
C9	H34	1.086404
C11	C13	1.498510
C11	C12	1.500153
C12	H35	1.089439
C12	H37	1.093040
C12	H36	1.093057
C13	H39	1.087407
C13	H40	1.092905
C13	H38	1.092834
C14	H41	1.090530
C14	H42	1.089602
C14	C15	1.488412
C15	C16	1.430418
C15	C17	1.354018
C16	C18	1.352971
C16	H43	1.077027
C17	H44	1.078262
C18	C19	1.490321
C19	H45	1.092012
C19	H46	1.092605
C19	C20	1.511220
C20	C21	1.392891
C20	C22	1.388423
C21	H47	1.083676
C21	C23	1.384912
C22	H48	1.083612
C22	C24	1.388875
C23	H49	1.082342
C23	C25	1.388916
C24	C25	1.384813
C24	H50	1.082104
C25	H51	1.081967

Total SCF energy

	Value	Units
Total Energy	-1079.73098448	Eh
Nuclear Repulsion	2172.42402548	Eh
Electronic Energy	-3252.15500996	Eh
One Electron Energy	-5783.27171754	Eh
Two Electron Energy	2531.11670757	Eh
Potential Energy	-2154.63911883	Eh
Kinetic Energy	1074.90813435	Eh
Virial Ratio	2.00448676
Dispersion correction	-0.026111314	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.02190	16.00356	-0.01834
y	-23.36498	23.11153	-0.25344
z	4.76659	-5.22387	-0.45728
μ [Debye]			1.32971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.73098448	Eh
Final Single Point Energy	-1079.7570958
Nuclear Repulsion	2172.42402548	Eh
Dispersion correction	-0.026111314	Eh

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