Cypermethrin_CONF400_gas

Title:	Cypermethrin_CONF400_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456707
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_CONF400_gas
Cl	-0.498886	-3.544600	3.125274
Cl	-2.478040	-5.568629	3.703417
O	-0.003128	-0.883860	0.008910
O	1.432186	-2.528818	-0.480106
O	0.939817	4.195044	-2.443248
N	2.289768	-0.102519	2.341111
C	-1.226012	-4.101753	-1.129979
C	-0.689893	-4.489749	0.205334
C	-0.882763	-3.025136	-0.112664
C	-0.366823	-4.315397	-2.351385
C	-2.702188	-4.276157	-1.395932
C	-1.533720	-5.131710	1.237004
C	0.315314	-2.172258	-0.225541
C	-1.507554	-4.791229	2.518801
C	1.064076	0.050495	0.033176
C	0.488846	1.429969	-0.162170
C	1.757009	-0.048300	1.324983
C	0.968538	2.223649	-1.190158
C	-0.504538	1.906294	0.685394
C	0.449788	3.498863	-1.384899
C	-1.018690	3.173918	0.478556
C	-0.553619	3.976822	-0.553174
C	0.989461	5.561175	-2.413289
C	1.481206	6.255813	-1.315108
C	0.586279	6.238218	-3.553958
C	1.553278	7.638992	-1.365188
C	0.676410	7.621423	-3.594987
C	1.152670	8.327836	-2.501116
H	0.351492	-4.803074	0.211620
H	-1.736407	-2.537529	0.343327
H	-0.630245	-3.607104	-3.138764
H	-0.533335	-5.319977	-2.743796
H	0.695791	-4.211911	-2.146246
H	-3.036199	-3.580410	-2.166694
H	-3.311571	-4.102225	-0.508651
H	-2.912100	-5.287041	-1.751019
H	-2.189379	-5.943264	0.944101
H	1.793060	-0.169327	-0.752229
H	1.745995	1.865251	-1.853775
H	-0.873366	1.296348	1.499266
H	-1.797950	3.549713	1.127704
H	-0.973446	4.962565	-0.703862
H	1.810152	5.724914	-0.430915
H	0.212310	5.680084	-4.402158
H	1.935603	8.179884	-0.509691
H	0.364874	8.147728	-4.487438
H	1.215452	9.406922	-2.533962

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	1.714440
Cl2	C14	1.717413
O3	C13	1.347717
O3	C15	1.418638
O4	C13	1.199726
O5	C20	1.358271
O5	C23	1.367361
N6	C17	1.148603
C7	C10	1.508536
C7	C11	1.510047
C7	C8	1.490310
C7	C9	1.520478
C8	C12	1.479358
C8	C9	1.511097
C8	H29	1.087518
C9	H30	1.083696
C9	C13	1.474968
C10	H31	1.091346
C10	H32	1.091281
C10	H33	1.087171
C11	H35	1.090352
C11	H36	1.091804
C11	H34	1.090734
C12	C14	1.326505
C12	H37	1.083652
C15	C17	1.469245
C15	C16	1.507315
C15	H38	1.093892
C16	C18	1.384482
C16	C19	1.389986
C18	C20	1.390394
C18	H39	1.083179
C19	H40	1.081876
C19	C21	1.383476
C20	C22	1.388178
C21	H41	1.081601
C21	C22	1.387592
C22	H42	1.081966
C23	C24	1.389366
C23	C25	1.386387
C24	C26	1.385961
C24	H43	1.082523
C25	H44	1.082040
C25	C27	1.386745
C26	H45	1.081948
C26	C28	1.387561
C27	C28	1.386505
C27	H46	1.081906
C28	H47	1.081410

Total SCF energy

	Value	Units
Total Energy	-2050.65929876	Eh
Nuclear Repulsion	2664.16726224	Eh
Electronic Energy	-4714.82656100	Eh
One Electron Energy	-8103.88839092	Eh
Two Electron Energy	3389.06182993	Eh
Potential Energy	-4095.19587630	Eh
Kinetic Energy	2044.53657754	Eh
Virial Ratio	2.00299467
Dispersion correction	-0.023265469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.97000	0.49668	-1.47332
y	20.76853	-20.09680	0.67173
z	-31.81296	30.26048	-1.55249
μ [Debye]			5.70185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65929876	Eh
Final Single Point Energy	-2050.68256423
Nuclear Repulsion	2664.16726224	Eh
Dispersion correction	-0.023265469	Eh

Report data

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