Cypermethrin_CONF39_gas

Title:	Cypermethrin_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456703
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_CONF39_gas
Cl	-1.737309	-5.461156	-0.562585
Cl	-3.761576	-5.269295	1.483970
O	1.220051	-0.216355	1.382162
O	1.445307	-1.478765	-0.450610
O	1.699256	4.387758	-0.865607
N	3.281152	0.936797	3.699448
C	-1.662410	-0.996279	-0.626935
C	-1.378645	-2.373155	-0.104557
C	-0.714942	-1.174277	0.543174
C	-1.137977	-0.645607	-1.997651
C	-2.975243	-0.320224	-0.309567
C	-2.362863	-3.146627	0.662309
C	0.744248	-1.003766	0.398370
C	-2.583590	-4.449665	0.537724
C	2.603938	0.088997	1.322555
C	2.918360	1.140505	0.283700
C	2.963095	0.566143	2.660204
C	2.114709	2.267391	0.181946
C	4.026903	0.990217	-0.534826
C	2.429131	3.243708	-0.752738
C	4.341219	1.982164	-1.450524
C	3.543399	3.107623	-1.569214
C	0.336052	4.319378	-0.896180
C	-0.367369	5.309572	-0.225954
C	-0.337025	3.338741	-1.614540
C	-1.752593	5.318898	-0.279406
C	-1.722741	3.358394	-1.655402
C	-2.437119	4.343095	-0.988600
H	-0.715571	-2.959648	-0.730119
H	-1.107759	-0.855972	1.502226
H	-0.933295	0.423908	-2.068001
H	-1.891753	-0.888857	-2.748079
H	-0.226848	-1.178145	-2.257633
H	-3.750659	-0.645120	-1.005100
H	-2.870624	0.762022	-0.401553
H	-3.331296	-0.523108	0.699582
H	-2.964087	-2.626637	1.397653
H	3.190907	-0.812733	1.117916
H	1.254878	2.392546	0.828956
H	4.640975	0.102058	-0.462141
H	5.206053	1.870200	-2.090012
H	3.776407	3.882540	-2.287244
H	0.173032	6.066890	0.326375
H	0.214483	2.575499	-2.149175
H	-2.298628	6.093364	0.242625
H	-2.246417	2.602250	-2.226437
H	-3.517774	4.354406	-1.028508

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	1.717552
Cl2	C14	1.718961
O3	C13	1.346941
O3	C15	1.418427
O4	C13	1.199114
O5	C23	1.365260
O5	C20	1.361730
N6	C17	1.148291
C7	C10	1.508928
C7	C8	1.499730
C7	C9	1.516092
C7	C11	1.510398
C8	H29	1.083960
C8	C12	1.468001
C8	C9	1.515706
C9	H30	1.084161
C9	C13	1.476238
C10	H31	1.091195
C10	H32	1.091096
C10	H33	1.086896
C11	H35	1.091175
C11	H36	1.089182
C11	H34	1.091143
C12	C14	1.327460
C12	H37	1.082862
C15	C17	1.464912
C15	H38	1.095229
C15	C16	1.511208
C16	C19	1.386160
C16	C18	1.387833
C18	C20	1.387692
C18	H39	1.083326
C19	H40	1.082217
C19	C21	1.386094
C20	C22	1.388073
C21	H41	1.081397
C21	C22	1.384652
C22	H42	1.081830
C23	C24	1.387259
C23	C25	1.389504
C24	H43	1.081957
C24	C26	1.386286
C25	H44	1.082836
C25	C27	1.386458
C26	C28	1.386984
C26	H45	1.081882
C27	C28	1.387298
C27	H46	1.082622
C28	H47	1.081451

Total SCF energy

	Value	Units
Total Energy	-2050.66035791	Eh
Nuclear Repulsion	2781.87026783	Eh
Electronic Energy	-4832.53062574	Eh
One Electron Energy	-8338.57622487	Eh
Two Electron Energy	3506.04559913	Eh
Potential Energy	-4095.19818938	Eh
Kinetic Energy	2044.53783147	Eh
Virial Ratio	2.00299458
Dispersion correction	-0.025856885	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79581	-1.64273	-0.84692
y	33.80587	-33.27957	0.52630
z	-13.54800	12.29712	-1.25089
μ [Debye]			4.06607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66035791	Eh
Final Single Point Energy	-2050.6862148
Nuclear Repulsion	2781.87026783	Eh
Dispersion correction	-0.025856885	Eh

Report data

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