Cypermethrin_beta_CONF197_gas

Title:	Cypermethrin_beta_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457041
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_CONF197_gas
Cl	-1.617506	-0.932500	-2.400994
Cl	-3.446785	-2.548647	-3.951044
O	1.269308	-1.854893	0.257689
O	-0.405879	-1.130725	1.550642
O	0.551891	3.955839	0.381358
N	4.539335	-1.331968	0.205444
C	-1.706068	-3.903066	0.786660
C	-2.244655	-2.808410	-0.069219
C	-0.746522	-2.976381	0.061271
C	-1.883326	-3.811114	2.282186
C	-1.741302	-5.319457	0.263293
C	-2.887159	-3.052559	-1.379115
C	0.007233	-1.897459	0.725244
C	-2.679600	-2.280334	-2.438525
C	2.036410	-0.724911	0.645181
C	1.640230	0.500183	-0.145238
C	3.433532	-1.083165	0.390282
C	1.293649	1.661929	0.524834
C	1.604821	0.443193	-1.532743
C	0.930362	2.789737	-0.203294
C	1.218744	1.566308	-2.245159
C	0.888216	2.741288	-1.589775
C	1.031619	4.287003	1.619039
C	2.394529	4.301293	1.887631
C	0.115801	4.663943	2.587989
C	2.834012	4.692706	3.141914
C	0.569988	5.065568	3.835541
C	1.926769	5.076419	4.119419
H	-2.634268	-1.950116	0.472991
H	-0.236839	-3.417938	-0.786891
H	-1.903139	-2.786073	2.644181
H	-1.078423	-4.336191	2.799397
H	-2.823425	-4.285685	2.569139
H	-1.589000	-5.374052	-0.815066
H	-2.701575	-5.787967	0.488206
H	-0.963442	-5.920257	0.736016
H	-3.580778	-3.878983	-1.482013
H	1.929852	-0.528416	1.717036
H	1.292262	1.681805	1.607331
H	1.877026	-0.464926	-2.054299
H	1.186448	1.533355	-3.325724
H	0.593572	3.622481	-2.144017
H	3.105914	4.014907	1.123543
H	-0.941485	4.646675	2.359553
H	3.895227	4.704722	3.351803
H	-0.144597	5.363981	4.590800
H	2.276878	5.385533	5.094786

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	1.716423
Cl2	C14	1.717055
O3	C15	1.419667
O3	C13	1.346571
O4	C13	1.199927
O5	C20	1.358253
O5	C23	1.368087
N6	C17	1.148420
C7	C9	1.518441
C7	C10	1.508799
C7	C11	1.510403
C7	C8	1.490261
C8	C9	1.513157
C8	H29	1.087409
C8	C12	1.479273
C9	C13	1.474137
C9	H30	1.083572
C10	H33	1.091488
C10	H32	1.091367
C10	H31	1.087264
C11	H35	1.091884
C11	H34	1.090429
C11	H36	1.090639
C12	H37	1.083823
C12	C14	1.327314
C15	H38	1.094915
C15	C17	1.464674
C15	C16	1.510820
C16	C19	1.389126
C16	C18	1.385196
C18	H39	1.082680
C18	C20	1.390719
C19	H40	1.082033
C19	C21	1.384911
C20	C22	1.387967
C21	H41	1.081550
C21	C22	1.385408
C22	H42	1.081897
C23	C24	1.389197
C23	C25	1.385522
C24	C26	1.385487
C24	H43	1.082551
C25	H44	1.081820
C25	C27	1.387074
C26	H45	1.081839
C26	C28	1.387747
C27	C28	1.386203
C27	H46	1.081711
C28	H47	1.081420

Total SCF energy

	Value	Units
Total Energy	-2050.65940731	Eh
Nuclear Repulsion	2809.42488375	Eh
Electronic Energy	-4860.08429107	Eh
One Electron Energy	-8394.40659853	Eh
Two Electron Energy	3534.32230746	Eh
Potential Energy	-4095.20561280	Eh
Kinetic Energy	2044.54620549	Eh
Virial Ratio	2.00299000
Dispersion correction	-0.025596509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.52663	-5.75633	-1.22970
y	-2.06631	1.78508	-0.28122
z	26.65707	-26.14059	0.51647
μ [Debye]			3.46469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65940731	Eh
Final Single Point Energy	-2050.68500382
Nuclear Repulsion	2809.42488375	Eh
Dispersion correction	-0.025596509	Eh

Report data

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