Cypermethrin_theta_CONF90_gas

Title:	Cypermethrin_theta_CONF90_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457636
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_CONF90_gas
Cl	0.849736	-6.285534	-1.170850
Cl	3.630000	-5.869427	-1.820800
O	-0.293830	-0.013495	-0.866245
O	-1.533385	-1.803839	-0.347315
O	-1.622060	4.158753	2.228150
N	-0.722274	2.431821	-3.049233
C	1.042074	-2.599278	1.270545
C	0.970215	-3.367305	-0.016033
C	0.840318	-1.856873	-0.035679
C	-0.093032	-2.759821	2.251815
C	2.378741	-2.398273	1.944723
C	2.151390	-3.993879	-0.622567
C	-0.461234	-1.267479	-0.411498
C	2.194977	-5.218147	-1.133940
C	-1.472295	0.687144	-1.255024
C	-2.136816	1.359851	-0.079280
C	-1.038493	1.661292	-2.258893
C	-1.539368	2.470950	0.504685
C	-3.319878	0.845624	0.428194
C	-2.149309	3.082488	1.590396
C	-3.912724	1.458257	1.522869
C	-3.338812	2.574808	2.102028
C	-0.812469	5.029351	1.548592
C	0.411168	5.349153	2.114413
C	-1.220497	5.618608	0.358794
C	1.232063	6.273666	1.485144
C	-0.385510	6.530769	-0.265907
C	0.841250	6.861960	0.292213
H	0.035417	-3.893698	-0.171406
H	1.700272	-1.295532	-0.383347
H	-0.219968	-1.854493	2.848041
H	0.134678	-3.577896	2.936861
H	-1.042915	-2.982391	1.773137
H	3.188020	-2.192709	1.245231
H	2.653654	-3.286013	2.516286
H	2.329223	-1.557519	2.637794
H	3.070724	-3.423083	-0.664218
H	-2.180199	0.004668	-1.735289
H	-0.612865	2.865105	0.104128
H	-3.770255	-0.029894	-0.019254
H	-4.837855	1.066320	1.923366
H	-3.803209	3.062969	2.948718
H	0.709169	4.881654	3.043571
H	-2.179533	5.368659	-0.076607
H	2.186006	6.526732	1.928389
H	-0.699730	6.986613	-1.195204
H	1.486696	7.576469	-0.200010

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	1.717658
Cl2	C14	1.719079
O3	C15	1.425070
O3	C13	1.344357
O4	C13	1.200545
O5	C20	1.357596
O5	C23	1.369371
N6	C17	1.148193
C7	C11	1.510496
C7	C8	1.500104
C7	C10	1.509016
C7	C9	1.515946
C8	H29	1.084010
C8	C12	1.468214
C8	C9	1.516135
C9	H30	1.084204
C9	C13	1.477384
C10	H32	1.091048
C10	H31	1.091429
C10	H33	1.086714
C11	H36	1.090718
C11	H34	1.089256
C11	H35	1.091029
C12	C14	1.327492
C12	H37	1.082921
C15	C16	1.508806
C15	C17	1.464548
C15	H38	1.094329
C16	C19	1.386216
C16	C18	1.390144
C18	C20	1.387363
C18	H39	1.083611
C19	H40	1.081472
C19	C21	1.387479
C20	C22	1.390836
C21	H41	1.081610
C21	C22	1.382565
C22	H42	1.082058
C23	C25	1.389003
C23	C24	1.385538
C24	C26	1.387290
C24	H43	1.081986
C25	H44	1.082496
C25	C27	1.385457
C26	H45	1.081904
C26	C28	1.386329
C27	H46	1.081721
C27	C28	1.387849
C28	H47	1.081391

Total SCF energy

	Value	Units
Total Energy	-2050.66213417	Eh
Nuclear Repulsion	2689.55948625	Eh
Electronic Energy	-4740.22162042	Eh
One Electron Energy	-8154.52216370	Eh
Two Electron Energy	3414.30054328	Eh
Potential Energy	-4095.19700298	Eh
Kinetic Energy	2044.53486881	Eh
Virial Ratio	2.00299690
Dispersion correction	-0.023252755	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84705	6.96787	0.12083
y	30.77289	-30.62062	0.15227
z	21.42319	-20.07776	1.34543
μ [Debye]			3.45531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66213417	Eh
Final Single Point Energy	-2050.68538692
Nuclear Repulsion	2689.55948625	Eh
Dispersion correction	-0.023252755	Eh

Report data

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