Cypermethrin_beta_CONF21_gas

Title:	Cypermethrin_beta_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457048
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_CONF21_gas
Cl	-2.137675	0.090124	2.730615
Cl	-4.577358	0.389070	1.216486
O	1.509950	-1.722645	-1.184670
O	1.435481	-2.461821	0.924241
O	1.621291	3.294448	-0.060728
N	3.911330	-1.084830	-3.372244
C	-1.355152	-3.593591	0.067927
C	-1.538632	-2.286764	0.773110
C	-0.565060	-2.386636	-0.393572
C	-0.690110	-4.718124	0.823797
C	-2.411735	-4.081977	-0.895159
C	-2.758294	-1.480552	0.635056
C	0.873834	-2.216789	-0.106806
C	-3.103858	-0.473910	1.428008
C	2.871581	-1.365464	-0.991876
C	3.011666	-0.088609	-0.197205
C	3.434497	-1.210171	-2.335181
C	2.223689	1.006454	-0.529929
C	3.918036	-0.018847	0.846199
C	2.343509	2.177136	0.204458
C	4.046612	1.166533	1.556258
C	3.262323	2.261426	1.246223
C	0.425033	3.189285	-0.720283
C	0.277422	3.864769	-1.920517
C	-0.629998	2.471051	-0.172448
C	-0.944842	3.827713	-2.576291
C	-1.844030	2.437692	-0.839862
C	-2.006218	3.114819	-2.040841
H	-1.047579	-2.219784	1.737627
H	-0.888634	-1.950858	-1.331595
H	0.027346	-4.370743	1.562128
H	-0.170355	-5.390256	0.138980
H	-1.449951	-5.302136	1.345333
H	-3.241591	-4.542285	-0.356328
H	-1.990328	-4.835134	-1.561790
H	-2.817518	-3.291757	-1.526257
H	-3.448247	-1.719772	-0.164242
H	3.417205	-2.171266	-0.489715
H	1.524453	0.946636	-1.354864
H	4.512786	-0.882462	1.113077
H	4.752355	1.231357	2.373291
H	3.348958	3.183874	1.804924
H	1.112124	4.418725	-2.329394
H	-0.510173	1.952274	0.770559
H	-1.063146	4.357911	-3.511916
H	-2.672776	1.891876	-0.409397
H	-2.958109	3.090033	-2.553803

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	1.717099
Cl2	C14	1.720662
O3	C15	1.420840
O3	C13	1.345590
O4	C13	1.199394
O5	C20	1.356580
O5	C23	1.370075
N6	C17	1.148294
C7	C10	1.509369
C7	C8	1.496244
C7	C9	1.514585
C7	C11	1.510769
C8	H29	1.084395
C8	C9	1.522814
C8	C12	1.468541
C9	H30	1.083739
C9	C13	1.476990
C10	H33	1.091067
C10	H31	1.086531
C10	H32	1.091275
C11	H34	1.091276
C11	H35	1.090516
C11	H36	1.089675
C12	H37	1.082654
C12	C14	1.327221
C15	C16	1.510458
C15	H38	1.095074
C15	C17	1.464738
C16	C19	1.383859
C16	C18	1.389524
C18	H39	1.083064
C18	C20	1.387147
C19	C21	1.387747
C19	H40	1.082027
C20	C22	1.391617
C21	H41	1.081581
C21	C22	1.382035
C22	H42	1.081925
C23	C24	1.385146
C23	C25	1.388911
C24	H43	1.082024
C24	C26	1.387567
C25	H44	1.082936
C25	C27	1.385795
C26	H45	1.081896
C26	C28	1.386161
C27	H46	1.081682
C27	C28	1.388221
C28	H47	1.081592

Total SCF energy

	Value	Units
Total Energy	-2050.66108342	Eh
Nuclear Repulsion	2890.84642216	Eh
Electronic Energy	-4941.50750558	Eh
One Electron Energy	-8556.87216093	Eh
Two Electron Energy	3615.36465535	Eh
Potential Energy	-4095.19888830	Eh
Kinetic Energy	2044.53780488	Eh
Virial Ratio	2.00299495
Dispersion correction	-0.026760862	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.03758	-7.11105	-1.07347
y	-14.97257	14.27861	-0.69397
z	-10.10141	10.61695	0.51555
μ [Debye]			3.50338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66108342	Eh
Final Single Point Energy	-2050.68784428
Nuclear Repulsion	2890.84642216	Eh
Dispersion correction	-0.026760862	Eh

Report data

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