Cypermethrin_theta_CONF23_gas

Title:	Cypermethrin_theta_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421618
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF23_gas
Cl	2.737394	0.495554	0.948461
Cl	4.487103	-1.226419	2.471135
O	-1.646883	-1.409628	0.296580
O	-2.313791	-3.344805	1.195082
O	-0.800638	3.463239	-0.007546
N	-4.200169	-2.069435	-1.785654
C	0.755244	-3.198818	-0.606661
C	1.118045	-2.116873	0.369150
C	-0.015321	-3.067086	0.692437
C	0.132175	-2.780005	-1.917198
C	1.624966	-4.425795	-0.736946
C	2.335288	-2.154392	1.188996
C	-1.433170	-2.657369	0.765300
C	3.079593	-1.097644	1.492352
C	-2.980998	-0.958011	0.247927
C	-3.003145	0.550466	0.110100
C	-3.663671	-1.588369	-0.891287
C	-1.835566	1.295646	0.097795
C	-4.239181	1.181885	0.023960
C	-1.912730	2.679860	-0.024356
C	-4.300191	2.559868	-0.079000
C	-3.139309	3.316945	-0.112378
C	0.311133	3.111274	-0.717086
C	1.535675	3.505611	-0.194730
C	0.247262	2.445985	-1.935436
C	2.698817	3.234497	-0.897841
C	1.421597	2.168835	-2.619523
C	2.649880	2.558313	-2.108250
H	0.817646	-1.124270	0.058627
H	0.197375	-3.846250	1.415957
H	0.911837	-2.670559	-2.672457
H	-0.395567	-1.830927	-1.858522
H	-0.571446	-3.534134	-2.273695
H	1.055559	-5.246105	-1.175832
H	2.014928	-4.778390	0.217084
H	2.476150	-4.223532	-1.388957
H	2.655472	-3.106430	1.593858
H	-3.517627	-1.251044	1.157036
H	-0.868191	0.821348	0.187728
H	-5.153146	0.600676	0.030097
H	-5.261046	3.051566	-0.146096
H	-3.178106	4.394207	-0.202572
H	1.567928	4.028509	0.752033
H	-0.705491	2.152846	-2.356977
H	3.650643	3.546302	-0.488695
H	1.368549	1.651092	-3.568140
H	3.560535	2.339674	-2.648615

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	1.717905
Cl2	C14	1.719210
O3	C15	1.409322
O3	C13	1.349900
O4	C13	1.196985
O5	C20	1.360409
O5	C23	1.365050
N6	C17	1.148541
C7	C11	1.509590
C7	C8	1.501478
C7	C10	1.510340
C7	C9	1.516173
C8	H29	1.082555
C8	C12	1.468072
C8	C9	1.513915
C9	H30	1.084351
C9	C13	1.477658
C10	H33	1.091276
C10	H32	1.087522
C10	H31	1.090994
C11	H34	1.090758
C11	H36	1.091120
C11	H35	1.089296
C12	C14	1.327679
C12	H37	1.082962
C15	C16	1.514922
C15	H38	1.095590
C15	C17	1.470103
C16	C18	1.385166
C16	C19	1.390646
C18	C20	1.391734
C18	H39	1.081139
C19	H40	1.083131
C19	C21	1.383170
C20	C22	1.384963
C21	H41	1.081439
C21	C22	1.386336
C22	H42	1.081727
C23	C24	1.388474
C23	C25	1.389628
C24	C26	1.385917
C24	H43	1.082046
C25	C27	1.387029
C25	H44	1.082296
C26	H45	1.081941
C26	C28	1.387339
C27	C28	1.386280
C27	H46	1.082010
C28	H47	1.081245

Total SCF energy

	Value	Units
Total Energy	-2050.65765956	Eh
Nuclear Repulsion	2899.51673544	Eh
Electronic Energy	-4950.17439500	Eh
One Electron Energy	-8574.01857183	Eh
Two Electron Energy	3623.84417683	Eh
Potential Energy	-4095.19165484	Eh
Kinetic Energy	2044.53399528	Eh
Virial Ratio	2.00299514
Dispersion correction	-0.027421557	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.87060	10.76281	0.89221
y	-6.42864	6.87868	0.45004
z	-17.56359	17.59603	0.03244
μ [Debye]			2.54133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65765956	Eh
Final Single Point Energy	-2050.68508112
Nuclear Repulsion	2899.51673544	Eh
Dispersion correction	-0.027421557	Eh

Report data

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