Cypermethrin_zeta_CONF48_gas

Title:	Cypermethrin_zeta_CONF48_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421175
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF48_gas
Cl	-4.464778	3.127414	0.220356
Cl	-3.715288	5.869940	-0.270464
O	1.837114	1.325593	0.337314
O	-0.078765	0.210672	0.645775
O	1.979625	-4.438841	-0.163366
N	4.775487	1.361808	1.860980
C	-0.878898	1.870734	-1.909920
C	-1.535601	2.450992	-0.690346
C	-0.044318	2.202651	-0.686573
C	-1.189045	0.436236	-2.262557
C	-0.649585	2.739802	-3.123372
C	-2.023245	3.837836	-0.656476
C	0.517050	1.135341	0.166125
C	-3.239146	4.218786	-0.284782
C	2.539305	0.297920	1.028409
C	2.806774	-0.882650	0.126343
C	3.787973	0.910321	1.487174
C	2.249951	-2.113202	0.436500
C	3.577238	-0.720658	-1.018165
C	2.462057	-3.194798	-0.411053
C	3.789895	-1.807982	-1.848822
C	3.232458	-3.041811	-1.555967
C	0.841475	-4.615360	0.574415
C	0.862280	-5.603815	1.546239
C	-0.314244	-3.883543	0.332232
C	-0.285621	-5.865399	2.278562
C	-1.450458	-4.147217	1.080652
C	-1.443409	-5.136561	2.053378
H	-2.112136	1.740284	-0.108700
H	0.597138	3.070725	-0.792309
H	-1.429495	-0.172890	-1.394918
H	-0.344934	-0.027221	-2.776867
H	-2.045442	0.405659	-2.937658
H	0.139612	2.316713	-3.746252
H	-0.354098	3.757803	-2.872829
H	-1.556306	2.798777	-3.727175
H	-1.343437	4.626323	-0.955142
H	1.979212	-0.025682	1.911506
H	1.645497	-2.221578	1.327796
H	4.016512	0.239841	-1.255194
H	4.393730	-1.695781	-2.739221
H	3.393464	-3.892030	-2.205492
H	1.771749	-6.164318	1.718039
H	-0.329815	-3.111538	-0.426493
H	-0.269072	-6.639539	3.034176
H	-2.348744	-3.573290	0.896890
H	-2.335069	-5.337973	2.631108

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	1.717100
Cl2	C14	1.718495
O3	C13	1.344645
O3	C15	1.423656
O4	C13	1.200030
O5	C23	1.367796
O5	C20	1.357104
N6	C17	1.148371
C7	C10	1.509413
C7	C8	1.501772
C7	C11	1.510076
C7	C9	1.517653
C8	C12	1.470469
C8	H29	1.084348
C8	C9	1.511824
C9	C13	1.476949
C9	H30	1.084527
C10	H32	1.091710
C10	H33	1.090923
C10	H31	1.087036
C11	H35	1.089225
C11	H36	1.090962
C11	H34	1.090787
C12	C14	1.327288
C12	H37	1.083075
C15	C16	1.509638
C15	C17	1.464470
C15	H38	1.094661
C16	C19	1.389156
C16	C18	1.385824
C18	H39	1.082367
C18	C20	1.390390
C19	H40	1.082452
C19	C21	1.384734
C20	C22	1.388435
C21	H41	1.081673
C21	C22	1.385220
C22	H42	1.081979
C23	C24	1.386333
C23	C25	1.389207
C24	H43	1.082041
C24	C26	1.386506
C25	H44	1.082542
C25	C27	1.385871
C26	C28	1.386501
C26	H45	1.081905
C27	H46	1.081702
C27	C28	1.387461
C28	H47	1.081386

Total SCF energy

	Value	Units
Total Energy	-2050.66117731	Eh
Nuclear Repulsion	2736.35735480	Eh
Electronic Energy	-4787.01853212	Eh
One Electron Energy	-8247.80367628	Eh
Two Electron Energy	3460.78514416	Eh
Potential Energy	-4095.19279031	Eh
Kinetic Energy	2044.53161299	Eh
Virial Ratio	2.00299803
Dispersion correction	-0.024211717	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.18034	-14.89140	-0.71106
y	-26.12197	25.57697	-0.54500
z	-12.80927	11.65689	-1.15238
μ [Debye]			3.71016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66117731	Eh
Final Single Point Energy	-2050.68538903
Nuclear Repulsion	2736.3573548	Eh
Dispersion correction	-0.024211717	Eh

Report data

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