Cypermethrin_theta_CONF82_gas

Title:	Cypermethrin_theta_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457630
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_CONF82_gas
Cl	0.872711	-6.181302	-1.162739
Cl	3.640833	-5.804146	-1.882689
O	-0.342373	0.010892	-0.964463
O	-1.485244	-1.788259	-0.280927
O	-1.410175	4.164771	2.196304
N	-1.045605	2.388010	-3.160969
C	1.207982	-2.399905	1.210320
C	1.068727	-3.261695	-0.009083
C	0.902172	-1.759602	-0.129978
C	0.142833	-2.505489	2.274448
C	2.579332	-2.121308	1.779447
C	2.221095	-3.907720	-0.648404
C	-0.437934	-1.225390	-0.445749
C	2.232982	-5.132713	-1.159677
C	-1.568975	0.672064	-1.261495
C	-2.134899	1.356248	-0.041543
C	-1.257684	1.630858	-2.324138
C	-1.486795	2.468808	0.482141
C	-3.269546	0.847340	0.570647
C	-1.997023	3.087413	1.614159
C	-3.763389	1.467945	1.709200
C	-3.138338	2.585690	2.230798
C	-0.674294	5.035067	1.437129
C	0.586148	5.383287	1.895323
C	-1.186374	5.595467	0.273911
C	1.339451	6.304760	1.182708
C	-0.417932	6.504126	-0.435471
C	0.844447	6.863848	0.014688
H	0.137861	-3.814268	-0.063468
H	1.721636	-1.207292	-0.575966
H	0.435252	-3.261564	3.004772
H	-0.829681	-2.785391	1.878644
H	0.030473	-1.558405	2.805323
H	2.913233	-2.957520	2.395571
H	2.551136	-1.232216	2.410657
H	3.337634	-1.949606	1.016420
H	3.147024	-3.350591	-0.717867
H	-2.300394	-0.038830	-1.658302
H	-0.596880	2.856513	0.000702
H	-3.758671	-0.030144	0.170297
H	-4.649576	1.079499	2.192627
H	-3.525335	3.078805	3.112802
H	0.966507	4.937873	2.805152
H	-2.173212	5.324135	-0.078731
H	2.322659	6.578950	1.541475
H	-0.813275	6.935347	-1.345362
H	1.437863	7.575402	-0.542994

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	1.717523
Cl2	C14	1.719190
O3	C13	1.344094
O3	C15	1.424756
O4	C13	1.200352
O5	C20	1.357934
O5	C23	1.369410
N6	C17	1.148278
C7	C11	1.510670
C7	C8	1.499673
C7	C10	1.509324
C7	C9	1.516544
C8	H29	1.083885
C8	C12	1.467662
C8	C9	1.516126
C9	H30	1.084192
C9	C13	1.476813
C10	H31	1.091115
C10	H33	1.091522
C10	H32	1.086641
C11	H35	1.090736
C11	H36	1.089364
C11	H34	1.091031
C12	C14	1.327460
C12	H37	1.082849
C15	C16	1.508861
C15	H38	1.094440
C15	C17	1.464718
C16	C19	1.386069
C16	C18	1.389990
C18	C20	1.387253
C18	H39	1.083535
C19	H40	1.081435
C19	C21	1.387564
C20	C22	1.390888
C21	H41	1.081628
C21	C22	1.382790
C22	H42	1.082063
C23	C25	1.389011
C23	C24	1.385609
C24	C26	1.387227
C24	H43	1.082061
C25	H44	1.082509
C25	C27	1.385419
C26	H45	1.081939
C26	C28	1.386319
C27	H46	1.081734
C27	C28	1.387676
C28	H47	1.081416

Total SCF energy

	Value	Units
Total Energy	-2050.66218440	Eh
Nuclear Repulsion	2696.92606296	Eh
Electronic Energy	-4747.58824736	Eh
One Electron Energy	-8169.23104117	Eh
Two Electron Energy	3421.64279382	Eh
Potential Energy	-4095.19960796	Eh
Kinetic Energy	2044.53742356	Eh
Virial Ratio	2.00299567
Dispersion correction	-0.023346840	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.60943	5.84484	0.23541
y	31.56365	-31.35400	0.20966
z	21.14774	-19.78554	1.36220
μ [Debye]			3.55395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6621844	Eh
Final Single Point Energy	-2050.68553124
Nuclear Repulsion	2696.92606296	Eh
Dispersion correction	-0.023346840	Eh

Report data

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