Cypermethrin_zeta_CONF26_gas

Title:	Cypermethrin_zeta_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421229
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_CONF26_gas
Cl	-2.049559	-0.291513	0.514370
Cl	-4.363466	1.005072	1.660209
O	2.122541	1.761986	0.658414
O	1.383766	1.418713	-1.424393
O	0.766686	-3.034696	1.294569
N	4.753786	2.176535	-1.463784
C	-0.568986	3.773265	-0.701022
C	-1.283433	2.474149	-0.559034
C	0.052487	2.663871	0.134229
C	0.007148	4.139201	-2.047320
C	-1.053067	4.970828	0.082291
C	-2.508080	2.328962	0.255655
C	1.213257	1.888223	-0.336323
C	-2.916747	1.166729	0.749289
C	3.289990	1.020339	0.370058
C	3.031789	-0.449900	0.107255
C	4.078723	1.664728	-0.688419
C	1.999630	-1.080762	0.791572
C	3.844261	-1.184869	-0.742742
C	1.785795	-2.435751	0.610417
C	3.630714	-2.546837	-0.899078
C	2.600817	-3.182214	-0.228229
C	-0.390003	-3.319758	0.630778
C	-1.353575	-4.013718	1.354913
C	-0.637536	-2.941161	-0.682886
C	-2.561874	-4.328504	0.759931
C	-1.855384	-3.270479	-1.264612
C	-2.820805	-3.962862	-0.554756
H	-1.230708	1.819743	-1.425115
H	0.019913	2.822317	1.205767
H	0.310367	3.274247	-2.631022
H	0.876459	4.788662	-1.933979
H	-0.740557	4.685716	-2.624568
H	-1.871541	5.467904	-0.442365
H	-0.248091	5.697715	0.197441
H	-1.404263	4.713473	1.081825
H	-3.122167	3.200163	0.447813
H	3.883611	1.106849	1.285503
H	1.345063	-0.536368	1.460609
H	4.640426	-0.704364	-1.295973
H	4.269554	-3.114190	-1.562160
H	2.422347	-4.241981	-0.355225
H	-1.148832	-4.296118	2.379210
H	0.094251	-2.386732	-1.254915
H	-3.308101	-4.865713	1.330226
H	-2.044448	-2.967636	-2.285955
H	-3.766731	-4.211638	-1.015596

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	1.712796
Cl2	C14	1.717237
O3	C13	1.353601
O3	C15	1.412843
O4	C13	1.197251
O5	C20	1.365790
O5	C23	1.363748
N6	C17	1.148411
C7	C10	1.509423
C7	C11	1.510652
C7	C8	1.489395
C7	C9	1.521390
C8	H29	1.086795
C8	C12	1.478025
C8	C9	1.517000
C9	C13	1.473240
C9	H30	1.083679
C10	H32	1.091030
C10	H31	1.086644
C10	H33	1.091310
C11	H35	1.090693
C11	H36	1.090247
C11	H34	1.091901
C12	H37	1.083060
C12	C14	1.327203
C15	C16	1.515697
C15	H38	1.094490
C15	C17	1.468915
C16	C18	1.389831
C16	C19	1.386645
C18	C20	1.383668
C18	H39	1.082790
C19	H40	1.082048
C19	C21	1.387444
C20	C22	1.387370
C21	H41	1.081519
C21	C22	1.383629
C22	H42	1.082167
C23	C24	1.390835
C23	C25	1.389360
C24	H43	1.082060
C24	C26	1.383141
C25	C27	1.389248
C25	H44	1.081721
C26	H45	1.081982
C26	C28	1.388935
C27	H46	1.081943
C27	C28	1.383954
C28	H47	1.081221

Total SCF energy

	Value	Units
Total Energy	-2050.65623654	Eh
Nuclear Repulsion	2926.29775316	Eh
Electronic Energy	-4976.95398970	Eh
One Electron Energy	-8628.42289741	Eh
Two Electron Energy	3651.46890771	Eh
Potential Energy	-4095.20230790	Eh
Kinetic Energy	2044.54607135	Eh
Virial Ratio	2.00298852
Dispersion correction	-0.027685671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.82211	-8.57804	-0.75592
y	9.08100	-8.92925	0.15175
z	-10.74499	11.35499	0.61000
μ [Debye]			2.49892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65623654	Eh
Final Single Point Energy	-2050.68392221
Nuclear Repulsion	2926.29775316	Eh
Dispersion correction	-0.027685671	Eh

Report data

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