Cypermethrin_beta_CONF70_gas

Title:	Cypermethrin_beta_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457135
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_beta_CONF70_gas
Cl	-1.012942	0.176031	-1.726271
Cl	-3.302777	-0.541642	-3.335012
O	1.553985	-1.995579	0.323774
O	0.306127	-1.062647	1.934622
O	1.064405	3.524185	0.192667
N	4.825189	-2.388744	0.014687
C	-1.882625	-3.124625	1.000720
C	-2.069117	-1.809971	0.327242
C	-0.707639	-2.478042	0.292685
C	-1.938874	-3.183654	2.507305
C	-2.419250	-4.366322	0.328998
C	-2.816563	-1.634545	-0.936372
C	0.396359	-1.775123	0.971532
C	-2.432499	-0.779027	-1.875995
C	2.631080	-1.105687	0.612792
C	2.451689	0.154564	-0.198039
C	3.853904	-1.832200	0.270410
C	1.918517	1.274414	0.425711
C	2.688545	0.150900	-1.566005
C	1.591125	2.390980	-0.334226
C	2.382098	1.280177	-2.308152
C	1.822819	2.393585	-1.704467
C	0.444748	3.498082	1.413376
C	-0.609105	2.632007	1.674874
C	0.870808	4.406189	2.369100
C	-1.227219	2.675987	2.914367
C	0.234079	4.448890	3.600518
C	-0.810913	3.581690	3.879952
H	-2.112575	-0.955410	0.998677
H	-0.428943	-2.938238	-0.648038
H	-2.965731	-3.361928	2.829922
H	-1.594073	-2.267950	2.979221
H	-1.328497	-4.005421	2.883760
H	-3.467893	-4.521589	0.589217
H	-1.864092	-5.246211	0.655752
H	-2.349463	-4.319087	-0.758216
H	-3.726587	-2.198895	-1.102404
H	2.667507	-0.871674	1.680847
H	1.736776	1.260190	1.492029
H	3.105564	-0.722010	-2.051761
H	2.564142	1.289729	-3.374284
H	1.566748	3.269988	-2.285021
H	-0.938695	1.926973	0.922090
H	1.690742	5.074801	2.142472
H	-2.042906	1.997026	3.123945
H	0.564231	5.160111	4.345995
H	-1.300453	3.611757	4.843930

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	1.717468
Cl2	C14	1.715362
O3	C13	1.344726
O3	C15	1.426735
O4	C13	1.201377
O5	C23	1.369228
O5	C20	1.356172
N6	C17	1.148273
C7	C8	1.488848
C7	C10	1.508790
C7	C11	1.510294
C7	C9	1.516567
C8	H29	1.087653
C8	C12	1.478570
C8	C9	1.516949
C9	H30	1.083703
C9	C13	1.474361
C10	H31	1.091008
C10	H32	1.086327
C10	H33	1.090678
C11	H35	1.090492
C11	H36	1.090475
C11	H34	1.091547
C12	C14	1.327519
C12	H37	1.083606
C15	H38	1.093997
C15	C16	1.509258
C15	C17	1.462992
C16	C18	1.388308
C16	C19	1.388325
C18	C20	1.389752
C18	H39	1.081788
C19	H40	1.082514
C19	C21	1.385626
C20	C22	1.389694
C21	C22	1.384524
C21	H41	1.081605
C22	H42	1.081988
C23	C25	1.385494
C23	C24	1.388911
C24	C26	1.385764
C24	H43	1.082768
C25	H44	1.081986
C25	C27	1.386953
C26	C28	1.387791
C26	H45	1.081784
C27	H46	1.081930
C27	C28	1.386408
C28	H47	1.081576

Total SCF energy

	Value	Units
Total Energy	-2050.65844445	Eh
Nuclear Repulsion	2943.47244239	Eh
Electronic Energy	-4994.13088684	Eh
One Electron Energy	-8662.34222773	Eh
Two Electron Energy	3668.21134089	Eh
Potential Energy	-4095.20482428	Eh
Kinetic Energy	2044.54637983	Eh
Virial Ratio	2.00298945
Dispersion correction	-0.028668580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.86019	2.18293	-1.67726
y	-8.12016	8.08059	-0.03957
z	23.31736	-22.92970	0.38766
μ [Debye]			4.37680

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65844445	Eh
Final Single Point Energy	-2050.68711303
Nuclear Repulsion	2943.47244239	Eh
Dispersion correction	-0.028668580	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License