Cypermethrin_theta_CONF83_gas

Title:	Cypermethrin_theta_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421549
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_CONF83_gas
Cl	0.868744	-6.186479	-1.202320
Cl	3.638908	-5.807334	-1.913192
O	-0.327948	0.011598	-0.951787
O	-1.482458	-1.786456	-0.285237
O	-1.382365	4.184777	2.196741
N	-1.018428	2.392602	-3.149896
C	1.199478	-2.435214	1.205899
C	1.064286	-3.276131	-0.028308
C	0.904373	-1.771413	-0.125412
C	0.128567	-2.556233	2.262504
C	2.569089	-2.172841	1.786959
C	2.217878	-3.917543	-0.670144
C	-0.431596	-1.228051	-0.442508
C	2.229994	-5.139079	-1.189668
C	-1.550138	0.680482	-1.249073
C	-2.111765	1.368359	-0.029154
C	-1.234075	1.637246	-2.311990
C	-1.462208	2.482103	0.489846
C	-3.245448	0.861757	0.587180
C	-1.971108	3.105425	1.619968
C	-3.736887	1.485952	1.724654
C	-3.111207	2.606220	2.240443
C	-0.670470	5.068244	1.430653
C	0.573919	5.463125	1.895786
C	-1.189265	5.598010	0.255884
C	1.304011	6.399256	1.178428
C	-0.443204	6.521630	-0.458101
C	0.802916	6.927273	-0.001558
H	0.131365	-3.823550	-0.097446
H	1.728792	-1.215195	-0.557197
H	-0.843954	-2.820263	1.856280
H	0.020782	-1.620219	2.813504
H	0.412152	-3.330174	2.977296
H	2.898494	-3.023616	2.385279
H	2.540161	-1.298308	2.438101
H	3.330905	-1.985626	1.031116
H	3.144413	-3.360549	-0.733102
H	-2.286060	-0.026017	-1.645222
H	-0.572957	2.868255	0.005821
H	-3.735521	-0.016749	0.190264
H	-4.622280	1.099317	2.210918
H	-3.496778	3.103120	3.120935
H	0.959936	5.041885	2.814797
H	-2.163755	5.292005	-0.102900
H	2.274258	6.709625	1.543153
H	-0.843740	6.927964	-1.377195
H	1.378637	7.650180	-0.563141

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	1.717617
Cl2	C14	1.719038
O3	C13	1.344187
O3	C15	1.424617
O4	C13	1.200359
O5	C20	1.358045
O5	C23	1.369014
N6	C17	1.148544
C7	C11	1.510730
C7	C8	1.499562
C7	C10	1.509275
C7	C9	1.516611
C8	H29	1.083877
C8	C12	1.467698
C8	C9	1.516304
C9	H30	1.084197
C9	C13	1.476687
C10	H33	1.091024
C10	H32	1.091486
C10	H31	1.086521
C11	H35	1.090702
C11	H36	1.089363
C11	H34	1.091014
C12	C14	1.327480
C12	H37	1.082900
C15	C16	1.508908
C15	H38	1.094375
C15	C17	1.464611
C16	C19	1.386272
C16	C18	1.389860
C18	C20	1.387330
C18	H39	1.083587
C19	H40	1.081428
C19	C21	1.387436
C20	C22	1.390691
C21	H41	1.081601
C21	C22	1.382937
C22	H42	1.082054
C23	C25	1.389202
C23	C24	1.385923
C24	C26	1.387075
C24	H43	1.082143
C25	H44	1.082588
C25	C27	1.385444
C26	H45	1.082004
C26	C28	1.386458
C27	H46	1.081790
C27	C28	1.387729
C28	H47	1.081399

Total SCF energy

	Value	Units
Total Energy	-2050.66224247	Eh
Nuclear Repulsion	2694.39326553	Eh
Electronic Energy	-4745.05550800	Eh
One Electron Energy	-8164.15895882	Eh
Two Electron Energy	3419.10345081	Eh
Potential Energy	-4095.19784656	Eh
Kinetic Energy	2044.53560409	Eh
Virial Ratio	2.00299659
Dispersion correction	-0.023314421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.74265	5.96093	0.21827
y	31.46662	-31.27517	0.19144
z	21.30601	-19.93661	1.36939
μ [Debye]			3.55810

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66224247	Eh
Final Single Point Energy	-2050.68555689
Nuclear Repulsion	2694.39326553	Eh
Dispersion correction	-0.023314421	Eh

Report data

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