Cypermethrin_beta_CONF56_gas

Title:	Cypermethrin_beta_CONF56_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457126
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_CONF56_gas
Cl	-0.765297	-0.025768	-1.976880
Cl	-3.111874	-0.639973	-3.543808
O	1.618016	-2.060555	0.234435
O	0.377233	-1.141795	1.857430
O	1.191231	3.462612	0.384126
N	4.882470	-2.463799	-0.125334
C	-1.858006	-3.116361	0.885625
C	-1.990356	-1.804962	0.191393
C	-0.651035	-2.516190	0.191040
C	-1.947444	-3.153671	2.391561
C	-2.424653	-4.347218	0.218472
C	-2.714871	-1.629461	-1.085723
C	0.460946	-1.838559	0.882522
C	-2.260279	-0.866371	-2.071756
C	2.705110	-1.194072	0.556946
C	2.536018	0.107726	-0.188593
C	3.918322	-1.913390	0.167921
C	2.007737	1.199520	0.484776
C	2.788026	0.176572	-1.553571
C	1.702252	2.357850	-0.219701
C	2.505292	1.346250	-2.238919
C	1.949550	2.433376	-1.582821
C	0.286467	3.331830	1.401823
C	0.396403	4.216567	2.463993
C	-0.737857	2.394161	1.365761
C	-0.527991	4.163274	3.495594
C	-1.646369	2.344547	2.410807
C	-1.548451	3.224678	3.478057
H	-2.023235	-0.941339	0.852225
H	-0.369969	-2.994832	-0.739528
H	-1.582779	-2.243574	2.860156
H	-1.372731	-3.990322	2.791607
H	-2.986713	-3.294514	2.693192
H	-3.483683	-4.461258	0.457387
H	-1.909398	-5.242210	0.568994
H	-2.329957	-4.316912	-0.867355
H	-3.672577	-2.117432	-1.223038
H	2.752853	-1.014002	1.635028
H	1.809111	1.137930	1.546783
H	3.203044	-0.673170	-2.080217
H	2.701822	1.409162	-3.300561
H	1.708742	3.342089	-2.118389
H	1.199354	4.941773	2.473902
H	-0.828139	1.708126	0.533362
H	-0.441148	4.855653	4.322374
H	-2.440722	1.610171	2.385553
H	-2.262974	3.180032	4.288584

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	1.717727
Cl2	C14	1.715636
O3	C15	1.427088
O3	C13	1.344660
O4	C13	1.201222
O5	C23	1.367995
O5	C20	1.358767
N6	C17	1.148273
C7	C8	1.489712
C7	C10	1.509051
C7	C11	1.510361
C7	C9	1.516388
C8	H29	1.087945
C8	C12	1.478766
C8	C9	1.516452
C9	C13	1.474392
C9	H30	1.083537
C10	H33	1.091283
C10	H31	1.086664
C10	H32	1.091016
C11	H35	1.090580
C11	H36	1.090370
C11	H34	1.091618
C12	C14	1.327110
C12	H37	1.083592
C15	C17	1.463093
C15	H38	1.094059
C15	C16	1.509668
C16	C19	1.389753
C16	C18	1.387271
C18	H39	1.082176
C18	C20	1.389726
C19	H40	1.082431
C19	C21	1.384842
C20	C22	1.387428
C21	C22	1.386058
C21	H41	1.081511
C22	H42	1.081934
C23	C24	1.386741
C23	C25	1.389159
C24	C26	1.386198
C24	H43	1.082013
C25	C27	1.385632
C25	H44	1.082443
C26	H45	1.081894
C26	C28	1.386582
C27	C28	1.386810
C27	H46	1.082101
C28	H47	1.081430

Total SCF energy

	Value	Units
Total Energy	-2050.65806916	Eh
Nuclear Repulsion	2957.11680100	Eh
Electronic Energy	-5007.77487016	Eh
One Electron Energy	-8689.53237605	Eh
Two Electron Energy	3681.75750589	Eh
Potential Energy	-4095.20592934	Eh
Kinetic Energy	2044.54786018	Eh
Virial Ratio	2.00298854
Dispersion correction	-0.029274742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.46777	4.74009	-1.72768
y	-7.50905	7.43481	-0.07425
z	23.49840	-23.19055	0.30785
μ [Debye]			4.46458

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65806916	Eh
Final Single Point Energy	-2050.6873439
Nuclear Repulsion	2957.116801	Eh
Dispersion correction	-0.029274742	Eh

Report data

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