Cypermethrin_beta_CONF64_gas

Title:	Cypermethrin_beta_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457132
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_CONF64_gas
Cl	-3.269984	0.450749	-1.465188
Cl	-3.947583	-1.302320	-3.653853
O	1.780161	-2.001081	0.106525
O	0.318741	-0.944666	1.432326
O	2.019395	3.663518	0.593399
N	5.033992	-2.513129	0.192449
C	-1.592727	-3.283417	0.599207
C	-1.868162	-2.074990	-0.239644
C	-0.445430	-2.601784	-0.117942
C	-1.755677	-3.157758	2.094762
C	-1.957653	-4.655856	0.083463
C	-2.547654	-2.142029	-1.538580
C	0.545677	-1.755295	0.575781
C	-3.169631	-1.129941	-2.131419
C	2.829690	-1.174362	0.605814
C	2.844386	0.164487	-0.089852
C	4.060476	-1.930534	0.368545
C	2.441141	1.291186	0.609805
C	3.201959	0.255188	-1.429740
C	2.382842	2.518110	-0.040544
C	3.155676	1.486168	-2.061704
C	2.741317	2.617584	-1.377086
C	1.055552	3.633725	1.563604
C	-0.116433	2.901722	1.418618
C	1.267145	4.412453	2.691240
C	-1.073867	2.953064	2.419133
C	0.295341	4.462315	3.678796
C	-0.875432	3.730592	3.550648
H	-2.040849	-1.166430	0.325737
H	-0.053611	-3.138244	-0.974201
H	-1.092934	-3.851801	2.614553
H	-2.780246	-3.411481	2.370971
H	-1.548914	-2.156769	2.463338
H	-3.019154	-4.854987	0.238350
H	-1.393902	-5.419963	0.620044
H	-1.743976	-4.789229	-0.976584
H	-2.544664	-3.083550	-2.073028
H	2.725988	-1.032722	1.686141
H	2.154325	1.208268	1.650222
H	3.523105	-0.623426	-1.974565
H	3.436411	1.567828	-3.102971
H	2.695403	3.579316	-1.870594
H	-0.284176	2.292480	0.539831
H	2.185288	4.977128	2.785618
H	-1.983848	2.378819	2.307423
H	0.460884	5.072896	4.556501
H	-1.628668	3.766640	4.325876

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	1.718288
Cl2	C14	1.718351
O3	C13	1.343340
O3	C15	1.426277
O4	C13	1.200953
O5	C23	1.367910
O5	C20	1.358653
N6	C17	1.148112
C7	C10	1.509645
C7	C11	1.510878
C7	C9	1.514997
C7	C8	1.496607
C8	C12	1.467460
C8	H29	1.083955
C8	C9	1.522002
C9	H30	1.083739
C9	C13	1.476512
C10	H33	1.086544
C10	H32	1.091058
C10	H31	1.091378
C11	H36	1.089562
C11	H34	1.091067
C11	H35	1.090685
C12	C14	1.327643
C12	H37	1.082638
C15	C17	1.463874
C15	H38	1.094496
C15	C16	1.508868
C16	C18	1.386210
C16	C19	1.389743
C18	C20	1.389854
C18	H39	1.082408
C19	H40	1.082558
C19	C21	1.384497
C20	C22	1.387351
C21	C22	1.385820
C21	H41	1.081535
C22	H42	1.081937
C23	C25	1.386633
C23	C24	1.389388
C24	H43	1.082396
C24	C26	1.385766
C25	H44	1.082013
C25	C27	1.386418
C26	C28	1.387174
C26	H45	1.081805
C27	H46	1.081933
C27	C28	1.386560
C28	H47	1.081500

Total SCF energy

	Value	Units
Total Energy	-2050.66125375	Eh
Nuclear Repulsion	2809.19928408	Eh
Electronic Energy	-4859.86053783	Eh
One Electron Energy	-8393.65980835	Eh
Two Electron Energy	3533.79927052	Eh
Potential Energy	-4095.19845508	Eh
Kinetic Energy	2044.53720133	Eh
Virial Ratio	2.00299532
Dispersion correction	-0.024428972	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.48729	-7.69508	-1.20779
y	-7.57980	7.31009	-0.26971
z	21.24249	-20.99311	0.24938
μ [Debye]			3.20881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66125375	Eh
Final Single Point Energy	-2050.68568272
Nuclear Repulsion	2809.19928408	Eh
Dispersion correction	-0.024428972	Eh

Report data

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