Cypermethrin_zeta_CONF5_gas

Title:	Cypermethrin_zeta_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421173
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_CONF5_gas
Cl	-1.669250	0.162567	2.117267
Cl	-4.485123	0.451450	1.556873
O	1.580884	1.369415	-0.000809
O	1.721816	2.803962	1.711960
O	0.825741	-3.531443	-0.253721
N	4.599606	2.415609	-1.005614
C	-0.765512	3.202936	-0.874380
C	-1.198092	1.857371	-0.392620
C	-0.300462	2.700161	0.482091
C	0.189820	3.289065	-2.040469
C	-1.749014	4.347765	-0.824569
C	-2.584257	1.575636	0.040045
C	1.091107	2.329732	0.811533
C	-2.874516	0.835444	1.100775
C	2.886831	0.887918	0.249738
C	2.959226	-0.557423	-0.197945
C	3.849973	1.741781	-0.454983
C	1.836683	-1.359329	-0.032775
C	4.135959	-1.097071	-0.697168
C	1.891069	-2.698493	-0.394216
C	4.183005	-2.444101	-1.026764
C	3.066932	-3.248971	-0.887006
C	-0.439660	-3.023333	-0.376624
C	-1.351718	-3.289601	0.630677
C	-0.815271	-2.295163	-1.499582
C	-2.652577	-2.820072	0.514834
C	-2.115058	-1.826676	-1.599331
C	-3.037854	-2.085209	-0.594920
H	-0.714762	1.011232	-0.875309
H	-0.775131	3.190893	1.324103
H	-0.374194	3.377422	-2.970455
H	0.833970	2.418301	-2.132670
H	0.827249	4.170628	-1.957972
H	-2.367449	4.364443	-1.724172
H	-1.221029	5.300577	-0.770541
H	-2.415276	4.292130	0.036773
H	-3.408422	1.949567	-0.555974
H	3.113888	0.954956	1.319478
H	0.919336	-0.948773	0.368492
H	5.013275	-0.479706	-0.839011
H	5.099140	-2.866437	-1.416960
H	3.095519	-4.295587	-1.159285
H	-1.040569	-3.857530	1.497509
H	-0.099619	-2.099805	-2.288274
H	-3.363558	-3.020653	1.305000
H	-2.410233	-1.261131	-2.473504
H	-4.049959	-1.713770	-0.676418

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	1.714259
Cl2	C14	1.717420
O3	C13	1.349811
O3	C15	1.414253
O4	C13	1.197271
O5	C20	1.359584
O5	C23	1.369131
N6	C17	1.148559
C7	C11	1.510096
C7	C8	1.493239
C7	C10	1.509914
C7	C9	1.519562
C8	C12	1.479198
C8	H29	1.087450
C8	C9	1.510349
C9	C13	1.477232
C9	H30	1.084026
C10	H31	1.091234
C10	H32	1.087042
C10	H33	1.090997
C11	H35	1.090659
C11	H34	1.091799
C11	H36	1.090372
C12	H37	1.083656
C12	C14	1.325625
C15	H38	1.095624
C15	C17	1.467432
C15	C16	1.514817
C16	C19	1.387496
C16	C18	1.389402
C18	C20	1.388149
C18	H39	1.082172
C19	H40	1.082101
C19	C21	1.387565
C20	C22	1.388712
C21	H41	1.081630
C21	C22	1.383100
C22	H42	1.081831
C23	C24	1.384703
C23	C25	1.390090
C24	H43	1.082014
C24	C26	1.387844
C25	C27	1.385235
C25	H44	1.082755
C26	H45	1.081707
C26	C28	1.385646
C27	H46	1.082196
C27	C28	1.388248
C28	H47	1.081187

Total SCF energy

	Value	Units
Total Energy	-2050.65643301	Eh
Nuclear Repulsion	2982.45566375	Eh
Electronic Energy	-5033.11209676	Eh
One Electron Energy	-8739.94136259	Eh
Two Electron Energy	3706.82926583	Eh
Potential Energy	-4095.19746036	Eh
Kinetic Energy	2044.54102735	Eh
Virial Ratio	2.00299109
Dispersion correction	-0.031270635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.81855	-7.21919	-1.40064
y	7.99093	-8.57457	-0.58364
z	-19.08109	18.47601	-0.60508
μ [Debye]			4.15220

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65643301	Eh
Final Single Point Energy	-2050.68770365
Nuclear Repulsion	2982.45566375	Eh
Dispersion correction	-0.031270635	Eh

Report data

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