Cypermethrin_beta_CONF224_gas

Title:	Cypermethrin_beta_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457056
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_beta_CONF224_gas
Cl	-4.429595	-0.638125	-1.280511
Cl	-4.287019	-2.010348	-3.812995
O	1.646670	-1.787268	0.171076
O	-0.100243	-0.889552	1.247891
O	1.617279	3.858471	-0.001768
N	4.758545	-2.212305	1.189894
C	-1.426742	-3.588539	0.247331
C	-1.939515	-2.396741	-0.506444
C	-0.446729	-2.613637	-0.376705
C	-1.632809	-3.617827	1.741767
C	-1.485004	-4.960692	-0.381350
C	-2.570749	-2.510053	-1.826900
C	0.336461	-1.664907	0.442243
C	-3.620515	-1.810521	-2.240709
C	2.531907	-0.892001	0.840652
C	2.730638	0.367784	0.035596
C	3.779380	-1.635644	1.025093
C	2.092605	1.531749	0.443810
C	3.489839	0.346677	-1.126767
C	2.227979	2.687809	-0.316192
C	3.607737	1.503564	-1.879857
C	2.985422	2.673890	-1.480900
C	1.223572	4.086498	1.290682
C	-0.127045	4.243983	1.553184
C	2.164731	4.203256	2.304669
C	-0.539183	4.531263	2.846667
C	1.740208	4.483731	3.593495
C	0.389674	4.648375	3.869074
H	-2.324065	-1.601478	0.121677
H	0.077091	-2.986227	-1.249782
H	-0.854311	-4.209429	2.227103
H	-2.591994	-4.085830	1.968530
H	-1.633935	-2.628076	2.191822
H	-1.250424	-4.958118	-1.445119
H	-2.479166	-5.394135	-0.262388
H	-0.770492	-5.627246	0.103259
H	-2.154271	-3.214199	-2.536462
H	2.144328	-0.642380	1.832779
H	1.482135	1.526990	1.337817
H	3.993691	-0.558927	-1.439507
H	4.200405	1.498672	-2.784641
H	3.081312	3.580530	-2.063609
H	-0.844160	4.146178	0.748885
H	3.217985	4.082767	2.084672
H	-1.593408	4.657441	3.054063
H	2.470948	4.579818	4.385537
H	0.064557	4.870725	4.876326

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.717877
Cl2	C14	1.719372
O3	C15	1.426001
O3	C13	1.343559
O4	C13	1.200398
O5	C23	1.370193
O5	C20	1.357301
N6	C17	1.148243
C7	C10	1.508861
C7	C11	1.510443
C7	C9	1.516668
C7	C8	1.500498
C8	C12	1.467958
C8	H29	1.083909
C8	C9	1.514030
C9	H30	1.084193
C9	C13	1.477887
C10	H31	1.091606
C10	H33	1.087271
C10	H32	1.091093
C11	H36	1.090719
C11	H34	1.089330
C11	H35	1.091047
C12	C14	1.327626
C12	H37	1.082938
C15	C17	1.463971
C15	H38	1.094004
C15	C16	1.508200
C16	C19	1.388495
C16	C18	1.388719
C18	H39	1.082564
C18	C20	1.390109
C19	C21	1.385436
C19	H40	1.082493
C20	C22	1.389409
C21	H41	1.081625
C21	C22	1.384235
C22	H42	1.082008
C23	C25	1.388374
C23	C24	1.384874
C24	H43	1.081997
C24	C26	1.387619
C25	H44	1.082710
C25	C27	1.385626
C26	H45	1.081815
C26	C28	1.386292
C27	C28	1.388162
C27	H46	1.081917
C28	H47	1.081525

Total SCF energy

	Value	Units
Total Energy	-2050.66194026	Eh
Nuclear Repulsion	2728.01304124	Eh
Electronic Energy	-4778.67498149	Eh
One Electron Energy	-8231.41285795	Eh
Two Electron Energy	3452.73787645	Eh
Potential Energy	-4095.19474085	Eh
Kinetic Energy	2044.53280060	Eh
Virial Ratio	2.00299782
Dispersion correction	-0.022955110	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.78981	-16.42631	-0.63650
y	-3.06448	3.09641	0.03193
z	19.44613	-19.37665	0.06947
μ [Debye]			1.62950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66194026	Eh
Final Single Point Energy	-2050.68489537
Nuclear Repulsion	2728.01304124	Eh
Dispersion correction	-0.022955110	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License