Cypermethrin_CONF187_gas

Title:	Cypermethrin_CONF187_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456645
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_CONF187_gas
Cl	-0.445781	-4.452993	-0.841904
Cl	-2.541229	-6.099529	0.268354
O	1.410162	-0.932627	0.424164
O	-0.120564	-0.207577	-1.040340
O	1.382372	4.588079	-0.484005
N	4.628985	-1.557613	0.047551
C	-2.093554	-1.023946	1.263273
C	-2.088733	-2.049908	0.180754
C	-0.775465	-1.611736	0.781628
C	-2.476509	0.394536	0.922350
C	-2.509111	-1.439406	2.653817
C	-2.577008	-3.427357	0.410424
C	0.159757	-0.839420	-0.057761
C	-1.938551	-4.514921	-0.000018
C	2.421293	-0.195781	-0.259322
C	2.529837	1.203726	0.294941
C	3.655349	-0.962586	-0.079846
C	1.896628	2.242027	-0.373830
C	3.210400	1.445243	1.482547
C	1.942379	3.525896	0.155459
C	3.258559	2.731379	1.992514
C	2.621847	3.774326	1.338521
C	0.122258	4.497513	-1.002692
C	-0.134060	5.225718	-2.155784
C	-0.889375	3.768608	-0.390732
C	-1.410769	5.227726	-2.694007
C	-2.160124	3.774917	-0.945305
C	-2.429612	4.502471	-2.094382
H	-2.266673	-1.666563	-0.821258
H	-0.299439	-2.298308	1.471992
H	-1.986205	1.099435	1.597069
H	-3.554007	0.519685	1.044310
H	-2.221750	0.670566	-0.098124
H	-3.593544	-1.378366	2.764625
H	-2.064345	-0.779052	3.399185
H	-2.207213	-2.459054	2.894021
H	-3.523541	-3.564279	0.920071
H	2.206088	-0.156304	-1.331273
H	1.364609	2.051548	-1.297357
H	3.713114	0.638978	2.001192
H	3.793719	2.925609	2.912050
H	2.654433	4.781042	1.733511
H	0.665354	5.788841	-2.618724
H	-0.695484	3.202626	0.511035
H	-1.606738	5.797786	-3.592372
H	-2.947295	3.208713	-0.464942
H	-3.424089	4.504492	-2.519022

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	1.714925
Cl2	C14	1.716458
O3	C13	1.343299
O3	C15	1.425651
O4	C13	1.201360
O5	C23	1.365696
O5	C20	1.360424
N6	C17	1.148153
C7	C9	1.521459
C7	C11	1.509605
C7	C8	1.491465
C7	C10	1.508302
C8	C9	1.509211
C8	H29	1.087494
C8	C12	1.479367
C9	C13	1.475021
C9	H30	1.083782
C10	H33	1.087411
C10	H32	1.091576
C10	H31	1.092029
C11	H35	1.090623
C11	H36	1.090194
C11	H34	1.091787
C12	C14	1.326230
C12	H37	1.083703
C15	H38	1.094052
C15	C17	1.463932
C15	C16	1.509175
C16	C19	1.389930
C16	C18	1.387904
C18	C20	1.389446
C18	H39	1.082695
C19	C21	1.384388
C19	H40	1.082487
C20	C22	1.386734
C21	H41	1.081512
C21	C22	1.385946
C22	H42	1.081922
C23	C24	1.387661
C23	C25	1.388956
C24	H43	1.081889
C24	C26	1.385523
C25	H44	1.082180
C25	C27	1.386504
C26	H45	1.081865
C26	C28	1.386934
C27	H46	1.082115
C27	C28	1.386484
C28	H47	1.081345

Total SCF energy

	Value	Units
Total Energy	-2050.65956150	Eh
Nuclear Repulsion	2805.57697102	Eh
Electronic Energy	-4856.23653251	Eh
One Electron Energy	-8386.35698863	Eh
Two Electron Energy	3530.12045612	Eh
Potential Energy	-4095.20891565	Eh
Kinetic Energy	2044.54935416	Eh
Virial Ratio	2.00298854
Dispersion correction	-0.026218744	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.55045	8.87112	-1.67933
y	35.76702	-34.80897	0.95806
z	9.15756	-8.44603	0.71154
μ [Debye]			5.23654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6595615	Eh
Final Single Point Energy	-2050.68578024
Nuclear Repulsion	2805.57697102	Eh
Dispersion correction	-0.026218744	Eh

Report data

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