Cyfluthrin_beta_CONF212_gas

Title:	Cyfluthrin_beta_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455385
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_CONF212_gas
Cl	-1.747148	4.406279	2.196642
Cl	-4.568575	5.018101	2.163263
F	3.084936	-2.640991	-3.393072
O	0.419680	0.671327	1.216035
O	0.599671	2.194489	-0.411441
O	1.158866	-3.509265	-1.731912
N	2.501213	-0.851573	3.282951
C	-2.442307	1.255136	-0.725014
C	-2.311217	2.679515	-0.293432
C	-1.557041	1.617839	0.458517
C	-1.821442	0.830280	-2.033214
C	-3.703407	0.500481	-0.379557
C	-3.421839	3.400306	0.366184
C	-0.087415	1.565735	0.343974
C	-3.266117	4.170809	1.434358
C	1.814256	0.430843	1.111811
C	2.157589	-0.387747	-0.109017
C	2.183518	-0.283394	2.336887
C	1.506525	-1.594319	-0.331546
C	3.102530	0.064899	-1.015626
C	1.810943	-2.354659	-1.447717
C	3.420910	-0.693250	-2.131069
C	2.780771	-1.898425	-2.333256
C	1.349487	-4.611759	-0.945608
C	0.502279	-5.684143	-1.195258
C	2.323129	-4.697647	0.039322
C	0.633448	-6.845262	-0.454245
C	2.436210	-5.868558	0.777499
C	1.598806	-6.944957	0.538738
H	-1.687275	3.300759	-0.931510
H	-1.944486	1.322099	1.427018
H	-1.504290	-0.213283	-1.992575
H	-2.555214	0.920260	-2.835703
H	-0.957801	1.431216	-2.309282
H	-4.118850	0.798594	0.583294
H	-4.470574	0.665168	-1.138647
H	-3.507604	-0.571640	-0.337179
H	-4.416233	3.326121	-0.058375
H	2.370715	1.373922	1.089914
H	0.757674	-1.957829	0.362839
H	3.589829	1.018330	-0.862103
H	4.158905	-0.353193	-2.844649
H	-0.248494	-5.600761	-1.970027
H	2.994230	-3.873851	0.242271
H	-0.028015	-7.677836	-0.653792
H	3.194212	-5.930542	1.546934
H	1.695662	-7.852344	1.118778

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	1.715748
Cl2	C15	1.716276
F3	C23	1.329335
O4	C14	1.348184
O4	C16	1.418992
O5	C14	1.199196
O6	C24	1.367517
O6	C21	1.356129
N7	C18	1.148388
C8	C9	1.494089
C8	C10	1.521839
C8	C12	1.509708
C8	C11	1.509094
C9	C13	1.479228
C9	H30	1.087378
C9	C10	1.503783
C10	H31	1.084237
C10	C14	1.475004
C11	H32	1.091449
C11	H33	1.091103
C11	H34	1.087756
C12	H36	1.091735
C12	H37	1.090678
C12	H35	1.090205
C13	C15	1.326243
C13	H38	1.083777
C16	C18	1.465367
C16	C17	1.509433
C16	H39	1.095228
C17	C19	1.388963
C17	C20	1.385547
C19	H40	1.084015
C19	C21	1.384422
C20	C22	1.385774
C20	H41	1.081693
C21	C23	1.390286
C22	H42	1.081421
C22	C23	1.379530
C24	C26	1.387603
C24	C25	1.389278
C25	H43	1.082072
C25	C27	1.383656
C26	C28	1.388786
C26	H44	1.081760
C27	C29	1.388478
C27	H45	1.081911
C28	H46	1.081868
C28	C29	1.384517
C29	H47	1.081286

Total SCF energy

	Value	Units
Total Energy	-2149.91149451	Eh
Nuclear Repulsion	2936.16323712	Eh
Electronic Energy	-5086.07473163	Eh
One Electron Energy	-8785.55935350	Eh
Two Electron Energy	3699.48462187	Eh
Potential Energy	-4293.45565079	Eh
Kinetic Energy	2143.54415627	Eh
Virial Ratio	2.00297047
Dispersion correction	-0.025285894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.78613	0.06361	-0.72253
y	-26.93686	26.98152	0.04465
z	-12.89368	11.90425	-0.98944
μ [Debye]			3.11619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91149451	Eh
Final Single Point Energy	-2149.9367804
Nuclear Repulsion	2936.16323712	Eh
Dispersion correction	-0.025285894	Eh

Report data

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