Cypermethrin_beta_CONF232_gas

Title:	Cypermethrin_beta_CONF232_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457060
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_CONF232_gas
Cl	-3.644325	-3.267437	2.533043
Cl	-5.570973	-2.418469	0.559582
O	1.320929	-1.470932	-1.186797
O	1.150140	-2.447230	0.820974
O	0.828245	3.693278	-0.837400
N	3.941464	-0.477093	-2.945678
C	-0.905567	-4.237151	-0.782733
C	-1.613024	-3.286624	0.138296
C	-0.567813	-2.758734	-0.819953
C	0.052788	-5.230792	-0.172353
C	-1.627651	-4.779912	-1.993212
C	-3.018977	-2.909903	-0.059809
C	0.699638	-2.235251	-0.271090
C	-3.946269	-2.873192	0.889112
C	2.531893	-0.844587	-0.776985
C	2.259158	0.458447	-0.068909
C	3.309819	-0.642428	-2.001065
C	1.699782	1.518930	-0.771413
C	2.540768	0.584760	1.282440
C	1.422618	2.706068	-0.114966
C	2.264817	1.781373	1.928264
C	1.704250	2.843382	1.241149
C	1.212787	4.992008	-0.652430
C	2.548572	5.352756	-0.527420
C	0.217222	5.957104	-0.647355
C	2.878256	6.691695	-0.387462
C	0.562911	7.293381	-0.516984
C	1.891480	7.666643	-0.380083
H	-1.285848	-3.333621	1.170727
H	-0.924798	-2.228621	-1.695842
H	0.828176	-5.509769	-0.888076
H	-0.487883	-6.138861	0.097753
H	0.539550	-4.857040	0.724703
H	-2.257525	-4.040637	-2.486575
H	-2.263947	-5.620632	-1.712952
H	-0.909126	-5.136418	-2.732292
H	-3.340530	-2.635194	-1.056747
H	3.105006	-1.507878	-0.121810
H	1.482876	1.436988	-1.829884
H	2.960456	-0.247277	1.831744
H	2.478329	1.885020	2.983451
H	1.484561	3.770486	1.754406
H	3.325844	4.599506	-0.546658
H	-0.817339	5.657560	-0.751139
H	3.918687	6.972534	-0.291598
H	-0.215053	8.045285	-0.515942
H	2.156992	8.709453	-0.273450

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	1.717297
Cl2	C14	1.719019
O3	C15	1.423618
O3	C13	1.344881
O4	C13	1.200205
O5	C23	1.367036
O5	C20	1.360064
N6	C17	1.148305
C7	C8	1.500764
C7	C10	1.509414
C7	C11	1.510382
C7	C9	1.516964
C8	H29	1.084051
C8	C12	1.468968
C8	C9	1.513068
C9	H30	1.084269
C9	C13	1.477064
C10	H32	1.090812
C10	H33	1.086893
C10	H31	1.091473
C11	H36	1.090694
C11	H34	1.089347
C11	H35	1.090976
C12	C14	1.327279
C12	H37	1.082934
C15	C17	1.464380
C15	C16	1.507864
C15	H38	1.094380
C16	C18	1.389618
C16	C19	1.386147
C18	H39	1.083570
C18	C20	1.384572
C19	C21	1.387487
C19	H40	1.081739
C20	C22	1.391840
C21	C22	1.383555
C21	H41	1.081550
C22	H42	1.082228
C23	C24	1.389276
C23	C25	1.386573
C24	C26	1.386015
C24	H43	1.082547
C25	C27	1.386410
C25	H44	1.082042
C26	H45	1.081923
C26	C28	1.387193
C27	H46	1.081937
C27	C28	1.386781
C28	H47	1.081351

Total SCF energy

	Value	Units
Total Energy	-2050.66169875	Eh
Nuclear Repulsion	2664.98872367	Eh
Electronic Energy	-4715.65042242	Eh
One Electron Energy	-8105.31319039	Eh
Two Electron Energy	3389.66276797	Eh
Potential Energy	-4095.20090837	Eh
Kinetic Energy	2044.53920963	Eh
Virial Ratio	2.00299456
Dispersion correction	-0.022615548	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.17053	-22.49904	-0.32852
y	7.28505	-7.16945	0.11560
z	-9.29762	9.86562	0.56799
μ [Debye]			1.69350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66169875	Eh
Final Single Point Energy	-2050.68431429
Nuclear Repulsion	2664.98872367	Eh
Dispersion correction	-0.022615548	Eh

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