Cypermethrin_theta_CONF100_gas

Title:	Cypermethrin_theta_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457500
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_theta_CONF100_gas
Cl	4.380589	-4.031682	-0.962877
Cl	3.331620	-6.637854	-0.312588
O	-1.013074	-1.048754	0.820806
O	0.912839	-0.382180	-0.104506
O	-1.457164	4.777335	-0.516359
N	-2.914659	0.039899	3.306369
C	0.218596	-2.827070	-2.000776
C	1.363457	-3.155793	-1.087048
C	0.083251	-2.595928	-0.507655
C	0.385721	-1.661119	-2.944751
C	-0.630865	-3.935452	-2.575691
C	1.743824	-4.538474	-0.771095
C	0.086135	-1.233453	0.061895
C	2.986971	-4.997911	-0.695703
C	-1.194246	0.251987	1.350775
C	-1.726575	1.228468	0.326014
C	-2.158636	0.108506	2.444672
C	-1.303715	2.546096	0.377129
C	-2.661333	0.821395	-0.616471
C	-1.840860	3.474839	-0.506299
C	-3.161409	1.749441	-1.515392
C	-2.765838	3.075933	-1.460402
C	-1.189963	5.426529	0.657087
C	-1.966740	5.250262	1.795895
C	-0.134316	6.325889	0.655735
C	-1.666668	5.974151	2.939283
C	0.145451	7.052382	1.802857
C	-0.612630	6.875859	2.950487
H	2.182106	-2.446167	-1.122714
H	-0.570771	-3.291887	0.006107
H	0.800082	-2.015125	-3.889870
H	1.050520	-0.891558	-2.560593
H	-0.577637	-1.194776	-3.159557
H	-0.149519	-4.371369	-3.452405
H	-1.599428	-3.543010	-2.888437
H	-0.822813	-4.741544	-1.868841
H	0.955640	-5.254815	-0.575134
H	-0.257960	0.634256	1.771778
H	-0.559013	2.850354	1.102704
H	-3.002151	-0.204696	-0.649709
H	-3.885695	1.442065	-2.257667
H	-3.167733	3.805633	-2.150645
H	-2.800626	4.560011	1.795236
H	0.456336	6.454547	-0.241662
H	-2.270633	5.833981	3.825882
H	0.968107	7.755074	1.798665
H	-0.386790	7.438821	3.845725

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	1.716727
Cl2	C14	1.719004
O3	C15	1.416198
O3	C13	1.348451
O4	C13	1.198246
O5	C23	1.367415
O5	C20	1.357873
N6	C17	1.148390
C7	C8	1.501221
C7	C9	1.516956
C7	C10	1.509457
C7	C11	1.510173
C8	C12	1.468439
C8	H29	1.083987
C8	C9	1.512638
C9	H30	1.084461
C9	C13	1.476731
C10	H33	1.091639
C10	H31	1.090993
C10	H32	1.087087
C11	H35	1.090841
C11	H36	1.089158
C11	H34	1.091029
C12	H37	1.082949
C12	C14	1.327472
C15	C16	1.512291
C15	C17	1.465348
C15	H38	1.095447
C16	C19	1.388438
C16	C18	1.384762
C18	C20	1.389796
C18	H39	1.083334
C19	C21	1.385426
C19	H40	1.081723
C20	C22	1.387452
C21	C22	1.385309
C21	H41	1.081685
C22	H42	1.081858
C23	C24	1.389725
C23	C25	1.386810
C24	C26	1.386144
C24	H43	1.082503
C25	C27	1.386344
C25	H44	1.082009
C26	C28	1.387155
C26	H45	1.081887
C27	H46	1.081923
C27	C28	1.386687
C28	H47	1.081379

Total SCF energy

	Value	Units
Total Energy	-2050.66063241	Eh
Nuclear Repulsion	2673.82238297	Eh
Electronic Energy	-4724.48301539	Eh
One Electron Energy	-8122.78490081	Eh
Two Electron Energy	3398.30188543	Eh
Potential Energy	-4095.19822837	Eh
Kinetic Energy	2044.53759596	Eh
Virial Ratio	2.00299483
Dispersion correction	-0.023422001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.24918	23.02866	-0.22052
y	26.70313	-26.52835	0.17478
z	-8.34069	7.19091	-1.14979
μ [Debye]			3.00877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66063241	Eh
Final Single Point Energy	-2050.68405441
Nuclear Repulsion	2673.82238297	Eh
Dispersion correction	-0.023422001	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License