Cyfluthrin_CONF32_gas

Title:	Cyfluthrin_CONF32_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454969
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF32_gas
Cl	-5.236837	1.406887	0.425454
Cl	-5.650171	4.174095	-0.280303
F	4.494153	-2.798081	-1.754885
O	1.185527	2.076929	0.307976
O	-0.212736	0.375673	0.701445
O	3.144242	-3.357945	0.448657
N	3.920155	3.264198	1.735850
C	-1.519591	1.502362	-1.945345
C	-2.353404	1.827078	-0.740752
C	-0.879375	2.167289	-0.740935
C	-1.637108	2.353775	-3.187121
C	-1.252950	0.048653	-2.250482
C	-3.337046	2.917919	-0.736148
C	0.021495	1.421703	0.160617
C	-4.573196	2.835096	-0.259661
C	2.180866	1.424718	1.091101
C	2.836352	0.296431	0.334580
C	3.148374	2.466516	1.441331
C	2.669824	-1.007591	0.776757
C	3.568360	0.555858	-0.816832
C	3.222934	-2.064035	0.068120
C	4.135797	-0.491290	-1.522921
C	3.955166	-1.786114	-1.080824
C	2.000564	-3.877071	0.988326
C	2.170410	-4.945901	1.857038
C	0.728632	-3.423767	0.664457
C	1.059467	-5.565440	2.404139
C	-0.373299	-4.048447	1.230181
C	-0.217600	-5.118261	2.097570
H	-2.610712	0.969775	-0.129309
H	-0.610762	3.208648	-0.880233
H	-0.749263	2.238205	-3.810126
H	-2.501534	2.048215	-3.778488
H	-1.745444	3.415981	-2.971418
H	-0.294427	-0.070305	-2.759009
H	-1.243861	-0.578701	-1.362662
H	-2.029279	-0.331706	-2.915935
H	-3.042264	3.877238	-1.143194
H	1.747136	1.043860	2.021387
H	2.090393	-1.206648	1.669127
H	3.708938	1.571562	-1.163556
H	4.715657	-0.311356	-2.417996
H	3.170050	-5.287366	2.091254
H	0.584691	-2.592969	-0.013873
H	1.196204	-6.400038	3.078786
H	-1.363605	-3.690409	0.982502
H	-1.083538	-5.599608	2.530741

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	C15	1.717435
Cl2	C15	1.718493
F3	C23	1.330016
O4	C14	1.343877
O4	C16	1.424557
O5	C14	1.200641
O6	C21	1.351001
O6	C24	1.367016
N7	C18	1.148340
C8	C11	1.510206
C8	C10	1.517435
C8	C9	1.500576
C8	C12	1.509131
C9	C13	1.468845
C9	C10	1.512781
C9	H30	1.083992
C10	C14	1.476571
C10	H31	1.084429
C11	H34	1.089287
C11	H32	1.090761
C11	H33	1.091015
C12	H35	1.091566
C12	H36	1.087143
C12	H37	1.090957
C13	C15	1.327391
C13	H38	1.082994
C16	C17	1.508316
C16	H39	1.094809
C16	C18	1.464266
C17	C19	1.386984
C17	C20	1.388844
C19	H40	1.082445
C19	C21	1.387145
C20	H41	1.082421
C20	C22	1.384581
C21	C23	1.390495
C22	H42	1.081561
C22	C23	1.380089
C24	C26	1.388592
C24	C25	1.387770
C25	H43	1.082005
C25	C27	1.384681
C26	H44	1.082163
C26	C28	1.387271
C27	H45	1.081850
C27	C29	1.387391
C28	C29	1.386040
C28	H46	1.081777
C29	H47	1.081287

Total SCF energy

	Value	Units
Total Energy	-2149.91358419	Eh
Nuclear Repulsion	2922.44313511	Eh
Electronic Energy	-5072.35671930	Eh
One Electron Energy	-8757.77137108	Eh
Two Electron Energy	3685.41465177	Eh
Potential Energy	-4293.44503579	Eh
Kinetic Energy	2143.53145160	Eh
Virial Ratio	2.00297739
Dispersion correction	-0.024586181	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.26017	-11.01828	-0.75811
y	-12.66347	12.29438	-0.36910
z	-9.02734	8.11018	-0.91717
μ [Debye]			3.16671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91358419	Eh
Final Single Point Energy	-2149.93817038
Nuclear Repulsion	2922.44313511	Eh
Dispersion correction	-0.024586181	Eh

Report data

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