Cypermethrin_CONF371_gas

Title:	Cypermethrin_CONF371_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456694
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_CONF371_gas
Cl	-0.559369	-4.411787	-1.262238
Cl	-1.800693	-6.704813	-0.025082
O	1.043752	-0.964996	0.070711
O	-1.021693	-0.192539	-0.317337
O	0.605410	4.667990	0.720234
N	3.741085	-0.890477	-1.842164
C	-1.793375	-1.982406	2.128822
C	-2.054828	-2.734028	0.867811
C	-0.696217	-2.107490	1.083526
C	-2.507698	-0.673675	2.361035
C	-1.551552	-2.764536	3.398547
C	-2.191656	-4.207147	0.851561
C	-0.293249	-0.985481	0.214845
C	-1.594933	-5.000232	-0.028401
C	1.588028	0.081177	-0.725991
C	1.895568	1.297775	0.111957
C	2.795704	-0.473411	-1.340911
C	1.104413	2.429070	-0.019447
C	2.930748	1.264363	1.039122
C	1.366956	3.543190	0.770364
C	3.173015	2.375357	1.828093
C	2.400790	3.518522	1.694540
C	0.115101	5.109381	-0.477335
C	0.911953	5.185764	-1.613040
C	-1.202477	5.539326	-0.508833
C	0.374115	5.694136	-2.784941
C	-1.724072	6.055221	-1.685303
C	-0.942128	6.130993	-2.828045
H	-2.672360	-2.213017	0.139807
H	0.110130	-2.783101	1.343373
H	-2.729893	-0.139610	1.441322
H	-1.913692	-0.015054	2.996617
H	-3.451910	-0.862725	2.874481
H	-2.497669	-3.011495	3.884189
H	-0.964192	-2.174564	4.103221
H	-1.015487	-3.697212	3.221293
H	-2.840766	-4.672975	1.583909
H	0.897132	0.348701	-1.531052
H	0.281323	2.436974	-0.723126
H	3.551493	0.382976	1.137516
H	3.980903	2.359709	2.547067
H	2.592646	4.393047	2.302023
H	1.943853	4.859402	-1.583358
H	-1.807045	5.472740	0.386043
H	0.994813	5.755316	-3.669098
H	-2.751703	6.393011	-1.707271
H	-1.353996	6.529553	-3.745123

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	1.714938
Cl2	C14	1.716958
O3	C15	1.423182
O3	C13	1.344904
O4	C13	1.201085
O5	C23	1.367260
O5	C20	1.359279
N6	C17	1.148453
C7	C10	1.508959
C7	C9	1.520541
C7	C11	1.510764
C7	C8	1.491121
C8	C9	1.511591
C8	H29	1.087561
C8	C12	1.479549
C9	C13	1.475091
C9	H30	1.083589
C10	H32	1.091141
C10	H31	1.086493
C10	H33	1.091285
C11	H35	1.090699
C11	H36	1.090261
C11	H34	1.091776
C12	C14	1.326422
C12	H37	1.083823
C15	C16	1.508923
C15	C17	1.464300
C15	H38	1.094088
C16	C19	1.390090
C16	C18	1.386731
C18	C20	1.390681
C18	H39	1.082914
C19	C21	1.384007
C19	H40	1.082520
C20	C22	1.386911
C21	C22	1.385999
C21	H41	1.081597
C22	H42	1.081960
C23	C24	1.389472
C23	C25	1.386310
C24	H43	1.082687
C24	C26	1.386024
C25	C27	1.386467
C25	H44	1.082007
C26	H45	1.082009
C26	C28	1.387515
C27	H46	1.081947
C27	C28	1.386736
C28	H47	1.081442

Total SCF energy

	Value	Units
Total Energy	-2050.66000956	Eh
Nuclear Repulsion	2738.91648696	Eh
Electronic Energy	-4789.57649652	Eh
One Electron Energy	-8253.32285333	Eh
Two Electron Energy	3463.74635680	Eh
Potential Energy	-4095.19892421	Eh
Kinetic Energy	2044.53891466	Eh
Virial Ratio	2.00299388
Dispersion correction	-0.024014065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.64517	4.53487	-1.11030
y	33.24408	-32.56016	0.68392
z	15.67647	-14.45851	1.21796
μ [Debye]			4.53549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66000956	Eh
Final Single Point Energy	-2050.68402362
Nuclear Repulsion	2738.91648696	Eh
Dispersion correction	-0.024014065	Eh

Report data

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