Cypermethrin_theta_CONF79_gas

Title:	Cypermethrin_theta_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421552
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF79_gas
Cl	1.745120	-5.828019	1.346091
Cl	2.903355	-6.657980	-1.162525
O	-1.356789	-0.768472	-1.406872
O	-1.309573	-1.757375	0.599082
O	-0.033826	3.951596	-0.068245
N	-3.655447	0.778431	-3.215787
C	1.780768	-1.696301	-0.159887
C	1.232009	-3.095096	-0.111963
C	0.517542	-2.043472	-0.924163
C	1.705309	-0.864905	1.097941
C	3.002258	-1.396397	-0.994926
C	1.885222	-4.214245	-0.803649
C	-0.793849	-1.545332	-0.462151
C	2.137987	-5.403423	-0.271062
C	-2.535392	-0.077605	-1.015846
C	-2.223564	1.078145	-0.094557
C	-3.149970	0.392284	-2.259537
C	-1.288419	2.025880	-0.485511
C	-2.862318	1.183605	1.131131
C	-0.989079	3.085009	0.359313
C	-2.563321	2.251285	1.962354
C	-1.628598	3.203034	1.589605
C	-0.008597	5.223709	0.438713
C	1.119665	5.637497	1.127796
C	-1.072266	6.091083	0.227965
C	1.184988	6.938072	1.607482
C	-0.998114	7.385023	0.717747
C	0.127488	7.812496	1.409005
H	0.739119	-3.351814	0.818845
H	0.629509	-2.080623	-2.002473
H	0.864593	-1.129350	1.734824
H	1.621469	0.196505	0.856459
H	2.617378	-1.002098	1.680665
H	3.021643	-1.938997	-1.939285
H	3.910748	-1.653439	-0.448118
H	3.044965	-0.332340	-1.231491
H	2.186664	-4.075148	-1.834605
H	-3.240853	-0.758088	-0.527687
H	-0.787973	1.956318	-1.444081
H	-3.577335	0.432959	1.441148
H	-3.053951	2.339333	2.922523
H	-1.398158	4.023413	2.256051
H	1.938694	4.946517	1.279601
H	-1.945023	5.757937	-0.319262
H	2.066105	7.264644	2.143808
H	-1.823571	8.064601	0.551888
H	0.180935	8.824721	1.786158

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	1.717501
Cl2	C14	1.718839
O3	C15	1.421022
O3	C13	1.346444
O4	C13	1.198811
O5	C20	1.358782
O5	C23	1.369640
N6	C17	1.148491
C7	C8	1.503350
C7	C9	1.516702
C7	C10	1.509651
C7	C11	1.509725
C8	C12	1.468881
C8	H29	1.084089
C8	C9	1.508657
C9	H30	1.084744
C9	C13	1.476938
C10	H32	1.091757
C10	H33	1.090990
C10	H31	1.087361
C11	H35	1.091065
C11	H36	1.090873
C11	H34	1.089314
C12	C14	1.327284
C12	H37	1.083091
C15	H38	1.095003
C15	C17	1.464674
C15	C16	1.510552
C16	C18	1.387639
C16	C19	1.386160
C18	C20	1.387475
C18	H39	1.083578
C19	H40	1.082049
C19	C21	1.385739
C20	C22	1.391594
C21	C22	1.385090
C21	H41	1.081848
C22	H42	1.081792
C23	C25	1.388576
C23	C24	1.385291
C24	H43	1.082269
C24	C26	1.387754
C25	H44	1.082658
C25	C27	1.385520
C26	C28	1.386476
C26	H45	1.081971
C27	C28	1.388363
C27	H46	1.081996
C28	H47	1.081527

Total SCF energy

	Value	Units
Total Energy	-2050.66077222	Eh
Nuclear Repulsion	2688.22134001	Eh
Electronic Energy	-4738.88211223	Eh
One Electron Energy	-8151.68465669	Eh
Two Electron Energy	3412.80254446	Eh
Potential Energy	-4095.19590263	Eh
Kinetic Energy	2044.53513041	Eh
Virial Ratio	2.00299610
Dispersion correction	-0.023871266	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18737	1.05296	0.86560
y	42.46970	-41.36053	1.10918
z	6.81306	-5.69153	1.12153
μ [Debye]			4.57338

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66077222	Eh
Final Single Point Energy	-2050.68464348
Nuclear Repulsion	2688.22134001	Eh
Dispersion correction	-0.023871266	Eh

Report data

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