Cyfluthrin_beta_CONF62_gas

Title:	Cyfluthrin_beta_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455446
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_beta_CONF62_gas
Cl	-2.700731	3.890895	1.388564
Cl	-5.481038	3.688625	0.642258
F	4.372386	-2.330408	-2.465927
O	0.581268	0.889750	1.300020
O	0.753462	2.237484	-0.477691
O	2.289729	-3.276707	-1.169959
N	2.534413	0.013096	3.821792
C	-1.822784	0.513158	-1.203871
C	-2.160473	1.950927	-0.968127
C	-1.346734	1.216361	0.059056
C	-0.845024	0.164465	-2.298550
C	-2.883725	-0.538823	-0.988738
C	-3.542230	2.377242	-0.654972
C	0.082561	1.537504	0.227022
C	-3.862897	3.206522	0.328964
C	1.993587	0.906617	1.426202
C	2.654300	0.038168	0.381469
C	2.277108	0.407322	2.774258
C	2.133813	-1.228739	0.127954
C	3.751712	0.498847	-0.319135
C	2.714416	-2.037809	-0.833507
C	4.345435	-0.310419	-1.279031
C	3.824799	-1.557237	-1.530571
C	1.135641	-3.762781	-0.609931
C	-0.030145	-3.730284	-1.358087
C	1.151522	-4.312178	0.663031
C	-1.195647	-4.259558	-0.823109
C	-0.021637	-4.830396	1.190797
C	-1.196397	-4.804045	0.452462
H	-1.593683	2.661318	-1.565694
H	-1.850403	0.908695	0.968359
H	-1.385341	-0.022070	-3.228359
H	-0.119986	0.951827	-2.492054
H	-0.293199	-0.743651	-2.048752
H	-3.460642	-0.697420	-1.902253
H	-2.423020	-1.490214	-0.717144
H	-3.582641	-0.271008	-0.195971
H	-4.346896	2.015848	-1.284773
H	2.382676	1.927988	1.355353
H	1.271081	-1.579209	0.680182
H	4.143806	1.490339	-0.137151
H	5.201331	0.031188	-1.844888
H	-0.015564	-3.311494	-2.355952
H	2.072029	-4.336823	1.232006
H	-2.105199	-4.247042	-1.409152
H	-0.014973	-5.258294	2.184195
H	-2.107107	-5.214113	0.867451

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	1.715153
Cl2	C15	1.717253
F3	C23	1.331366
O4	C16	1.418045
O4	C14	1.348932
O5	C14	1.198624
O6	C24	1.371794
O6	C21	1.352193
N7	C18	1.148454
C8	C11	1.508616
C8	C9	1.495590
C8	C10	1.521875
C8	C12	1.509484
C9	C13	1.479548
C9	H30	1.087655
C9	C10	1.502286
C10	H31	1.084054
C10	C14	1.474527
C11	H33	1.087687
C11	H32	1.091459
C11	H34	1.091597
C12	H37	1.090270
C12	H36	1.091401
C12	H35	1.092015
C13	C15	1.326146
C13	H38	1.083855
C16	C17	1.510699
C16	C18	1.465242
C16	H39	1.095266
C17	C20	1.381081
C17	C19	1.392921
C19	H40	1.082632
C19	C21	1.384233
C20	C22	1.388819
C20	H41	1.081625
C21	C23	1.396352
C22	H42	1.081410
C22	C23	1.374369
C24	C26	1.386550
C24	C25	1.385587
C25	C27	1.387345
C25	H43	1.082281
C26	C28	1.386863
C26	H44	1.082438
C27	C29	1.386920
C27	H45	1.082076
C28	H46	1.081656
C28	C29	1.387766
C29	H47	1.081556

Total SCF energy

	Value	Units
Total Energy	-2149.91032763	Eh
Nuclear Repulsion	3034.20515010	Eh
Electronic Energy	-5184.11547773	Eh
One Electron Energy	-8981.47945499	Eh
Two Electron Energy	3797.36397726	Eh
Potential Energy	-4293.45189634	Eh
Kinetic Energy	2143.54156871	Eh
Virial Ratio	2.00297114
Dispersion correction	-0.028178991	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.37879	-1.37945	-1.00067
y	-23.58714	23.11048	-0.47666
z	-11.53024	10.41757	-1.11267
μ [Debye]			3.99199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91032763	Eh
Final Single Point Energy	-2149.93850662
Nuclear Repulsion	3034.2051501	Eh
Dispersion correction	-0.028178991	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License