Cypermethrin_beta_CONF346_gas

Title:	Cypermethrin_beta_CONF346_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457109
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_CONF346_gas
Cl	-4.482095	-4.585447	1.235980
Cl	-5.880708	-3.563983	-1.071288
O	0.824355	-1.233106	-0.043514
O	0.320092	-2.821585	1.448147
O	1.915018	4.039042	1.676103
N	3.917002	-2.258504	0.814845
C	-0.729139	-4.248845	-1.155685
C	-1.877912	-3.753861	-0.325649
C	-0.756223	-2.804300	-0.691825
C	0.218894	-5.241558	-0.527598
C	-0.912305	-4.470030	-2.638329
C	-3.213976	-3.535873	-0.895444
C	0.155041	-2.327710	0.368044
C	-4.364093	-3.854229	-0.313909
C	1.804456	-0.712967	0.845484
C	2.157214	0.676705	0.384595
C	2.983989	-1.588733	0.835612
C	1.877986	1.753380	1.207647
C	2.735346	0.878620	-0.864024
C	2.183478	3.045530	0.791285
C	3.029175	2.166762	-1.270120
C	2.759229	3.256896	-0.453659
C	1.816148	5.330962	1.230655
C	0.794517	5.705757	0.368692
C	2.729291	6.262091	1.696614
C	0.694386	7.029325	-0.028722
C	2.613548	7.586315	1.298119
C	1.602762	7.972638	0.431740
H	-1.860616	-4.084162	0.706592
H	-0.960259	-2.075942	-1.468738
H	1.219991	-5.143826	-0.951048
H	-0.129741	-6.254629	-0.733654
H	0.300425	-5.133136	0.550713
H	-1.520942	-3.704187	-3.117680
H	-1.385828	-5.435015	-2.825295
H	0.056672	-4.472067	-3.139268
H	-3.282996	-3.077660	-1.874210
H	1.422594	-0.686034	1.870307
H	1.425303	1.606758	2.180737
H	2.961248	0.039112	-1.508252
H	3.484474	2.334297	-2.236889
H	3.006943	4.255550	-0.787498
H	0.081986	4.969558	0.018907
H	3.516232	5.950435	2.370621
H	-0.102642	7.325084	-0.697835
H	3.323071	8.316402	1.664125
H	1.518217	9.004876	0.120282

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	1.717778
Cl2	C14	1.719880
O3	C15	1.421781
O3	C13	1.347412
O4	C13	1.199073
O5	C23	1.370130
O5	C20	1.357218
N6	C17	1.148711
C7	C10	1.509549
C7	C11	1.510201
C7	C8	1.501216
C7	C9	1.517435
C8	H29	1.083937
C8	C9	1.514575
C8	C12	1.468759
C9	C13	1.476774
C9	H30	1.084311
C10	H33	1.086811
C10	H32	1.091017
C10	H31	1.091355
C11	H34	1.089372
C11	H35	1.091044
C11	H36	1.090807
C12	H37	1.082915
C12	C14	1.327517
C15	C17	1.469136
C15	H38	1.093986
C15	C16	1.506003
C16	C19	1.390703
C16	C18	1.383695
C18	H39	1.083201
C18	C20	1.391522
C19	C21	1.382230
C19	H40	1.082051
C20	C22	1.387822
C21	H41	1.081669
C21	C22	1.388478
C22	H42	1.081721
C23	C25	1.384900
C23	C24	1.388230
C24	C26	1.385567
C24	H43	1.082607
C25	H44	1.081985
C25	C27	1.387719
C26	H45	1.081868
C26	C28	1.388168
C27	H46	1.081855
C27	C28	1.386199
C28	H47	1.081512

Total SCF energy

	Value	Units
Total Energy	-2050.66138288	Eh
Nuclear Repulsion	2609.08738819	Eh
Electronic Energy	-4659.74877107	Eh
One Electron Energy	-7993.46108662	Eh
Two Electron Energy	3333.71231555	Eh
Potential Energy	-4095.18890678	Eh
Kinetic Energy	2044.52752390	Eh
Virial Ratio	2.00300014
Dispersion correction	-0.022145839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.35743	-27.72937	-0.37194
y	17.61591	-15.99168	1.62423
z	-11.61374	10.30763	-1.30611
μ [Debye]			5.38140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66138288	Eh
Final Single Point Energy	-2050.68352872
Nuclear Repulsion	2609.08738819	Eh
Dispersion correction	-0.022145839	Eh

Report data

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