Cypermethrin_zeta_CONF179_gas

Title:	Cypermethrin_zeta_CONF179_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421254
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_zeta_CONF179_gas
Cl	-3.288594	5.111824	1.053415
Cl	-2.296342	7.177336	-0.699138
O	1.629129	1.229653	-0.270597
O	-0.260248	0.962795	0.896789
O	0.382388	-4.148158	1.431926
N	4.821236	0.598596	0.317352
C	-1.496941	2.149679	-1.749026
C	-1.485448	3.184410	-0.661610
C	-0.212931	2.434570	-0.993416
C	-2.269009	0.876227	-1.503068
C	-1.520174	2.580439	-3.196416
C	-1.555830	4.623061	-0.948424
C	0.331252	1.475961	-0.011409
C	-2.284298	5.509651	-0.281299
C	2.243737	0.222272	0.521416
C	1.866130	-1.161209	0.048669
C	3.685582	0.446010	0.395475
C	1.306244	-2.059729	0.939293
C	2.078730	-1.523196	-1.276985
C	0.958992	-3.335134	0.509621
C	1.716815	-2.790702	-1.696937
C	1.157050	-3.703557	-0.814587
C	0.500392	-5.506144	1.317305
C	1.739685	-6.117102	1.173512
C	-0.655718	-6.264837	1.408802
C	1.810865	-7.499760	1.115613
C	-0.568988	-7.648486	1.361235
C	0.660451	-8.270657	1.209025
H	-1.958165	2.869735	0.261756
H	0.540925	2.972615	-1.557306
H	-1.825599	0.042615	-2.050650
H	-3.292944	0.998772	-1.859547
H	-2.314704	0.599708	-0.452969
H	-1.163064	1.771551	-3.835252
H	-0.895538	3.449665	-3.398171
H	-2.537550	2.824593	-3.505726
H	-0.965023	5.009585	-1.769555
H	1.975422	0.341204	1.576087
H	1.122032	-1.778596	1.968542
H	2.524999	-0.825491	-1.973729
H	1.871803	-3.080787	-2.727481
H	0.876595	-4.689282	-1.161519
H	2.640691	-5.519840	1.113145
H	-1.611319	-5.770923	1.525108
H	2.775571	-7.976896	1.004893
H	-1.471115	-8.240786	1.438064
H	0.723980	-9.349496	1.168154

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	1.717073
Cl2	C14	1.719275
O3	C15	1.421212
O3	C13	1.346228
O4	C13	1.199181
O5	C23	1.367914
O5	C20	1.357986
N6	C17	1.148519
C7	C11	1.510308
C7	C9	1.516836
C7	C8	1.501091
C7	C10	1.509392
C8	C12	1.468650
C8	H29	1.084014
C8	C9	1.513821
C9	C13	1.476280
C9	H30	1.084326
C10	H31	1.091498
C10	H32	1.091118
C10	H33	1.086857
C11	H36	1.091026
C11	H35	1.089233
C11	H34	1.090843
C12	C14	1.327314
C12	H37	1.082917
C15	H38	1.094746
C15	C17	1.464526
C15	C16	1.509999
C16	C19	1.390537
C16	C18	1.383482
C18	H39	1.082739
C18	C20	1.389914
C19	C21	1.383443
C19	H40	1.082313
C20	C22	1.388701
C21	C22	1.387510
C21	H41	1.081754
C22	H42	1.081975
C23	C24	1.389170
C23	C25	1.385849
C24	H43	1.082672
C24	C26	1.385699
C25	C27	1.387180
C25	H44	1.081966
C26	C28	1.387970
C26	H45	1.081931
C27	H46	1.081922
C27	C28	1.386285
C28	H47	1.081480

Total SCF energy

	Value	Units
Total Energy	-2050.66134566	Eh
Nuclear Repulsion	2653.35178604	Eh
Electronic Energy	-4704.01313170	Eh
One Electron Energy	-8081.92796046	Eh
Two Electron Energy	3377.91482876	Eh
Potential Energy	-4095.19696336	Eh
Kinetic Energy	2044.53561770	Eh
Virial Ratio	2.00299615
Dispersion correction	-0.023051009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.08910	-6.02914	-0.94004
y	-41.14549	39.87871	-1.26678
z	-13.72455	12.60632	-1.11824
μ [Debye]			4.91485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66134566	Eh
Final Single Point Energy	-2050.68439667
Nuclear Repulsion	2653.35178604	Eh
Dispersion correction	-0.023051009	Eh

Report data

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