Cypermethrin_CONF210_gas

Title:	Cypermethrin_CONF210_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456658
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_CONF210_gas
Cl	-1.439793	0.007870	1.449108
Cl	-3.846245	-1.181252	2.527822
O	1.657939	-1.609183	-0.648155
O	0.363991	-0.699941	-2.231449
O	0.413049	3.806027	-0.104845
N	4.919788	-1.517571	-0.105146
C	-0.435167	-3.851268	-0.445703
C	-0.659688	-2.798816	0.585465
C	-0.555132	-2.400934	-0.876512
C	0.886584	-4.580123	-0.478902
C	-1.598408	-4.725881	-0.853331
C	-1.948212	-2.608892	1.285112
C	0.511887	-1.495959	-1.345781
C	-2.363441	-1.418100	1.698248
C	2.593692	-0.540794	-0.780897
C	2.172108	0.599600	0.112186
C	3.892196	-1.098396	-0.400638
C	1.547393	1.699842	-0.457825
C	2.304291	0.493351	1.490307
C	1.026065	2.691827	0.364850
C	1.799891	1.498677	2.297925
C	1.151142	2.589534	1.744949
C	-0.161620	3.824901	-1.347299
C	0.119141	4.913638	-2.158101
C	-1.039995	2.834466	-1.768015
C	-0.489051	5.014759	-3.399999
C	-1.628939	2.941341	-3.018004
C	-1.360222	4.028749	-3.836807
H	0.212330	-2.541331	1.179605
H	-1.493334	-2.158225	-1.361830
H	1.138564	-4.877408	-1.497931
H	0.815629	-5.489923	0.119406
H	1.713369	-3.994778	-0.086500
H	-2.546674	-4.188044	-0.867649
H	-1.702781	-5.568975	-0.167746
H	-1.438154	-5.131956	-1.852661
H	-2.578531	-3.465772	1.490024
H	2.659797	-0.210146	-1.821643
H	1.450624	1.766879	-1.533299
H	2.798092	-0.362349	1.932706
H	1.900277	1.428047	3.372359
H	0.744811	3.370678	2.373687
H	0.804136	5.675704	-1.810617
H	-1.261465	1.985010	-1.134341
H	-0.273070	5.866979	-4.030559
H	-2.306386	2.166003	-3.349384
H	-1.828229	4.106457	-4.808697

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	1.717145
Cl2	C14	1.715517
O3	C15	1.426432
O3	C13	1.346453
O4	C13	1.199969
O5	C20	1.355671
O5	C23	1.369048
N6	C17	1.148464
C7	C8	1.490427
C7	C9	1.517714
C7	C11	1.511370
C7	C10	1.509754
C8	H29	1.086147
C8	C12	1.478469
C8	C9	1.518756
C9	H30	1.083819
C9	C13	1.475711
C10	H33	1.086362
C10	H32	1.091212
C10	H31	1.091005
C11	H34	1.090267
C11	H36	1.090522
C11	H35	1.091663
C12	C14	1.327058
C12	H37	1.083298
C15	H38	1.094006
C15	C17	1.463431
C15	C16	1.508585
C16	C18	1.387701
C16	C19	1.388517
C18	C20	1.390184
C18	H39	1.081898
C19	C21	1.384683
C19	H40	1.082487
C20	C22	1.389526
C21	H41	1.081422
C21	C22	1.384423
C22	H42	1.081944
C23	C25	1.389067
C23	C24	1.386209
C24	C26	1.386519
C24	H43	1.081993
C25	C27	1.385911
C25	H44	1.082667
C26	C28	1.386346
C26	H45	1.081912
C27	C28	1.387481
C27	H46	1.081617
C28	H47	1.081499

Total SCF energy

	Value	Units
Total Energy	-2050.65605138	Eh
Nuclear Repulsion	2928.54879557	Eh
Electronic Energy	-4979.20484696	Eh
One Electron Energy	-8632.48764894	Eh
Two Electron Energy	3653.28280198	Eh
Potential Energy	-4095.19663441	Eh
Kinetic Energy	2044.54058303	Eh
Virial Ratio	2.00299112
Dispersion correction	-0.028647210	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.46034	-7.66074	-1.20041
y	-10.80458	10.23747	-0.56711
z	-16.14114	16.07249	-0.06865
μ [Debye]			3.37907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65605138	Eh
Final Single Point Energy	-2050.68469859
Nuclear Repulsion	2928.54879557	Eh
Dispersion correction	-0.028647210	Eh

Report data

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