Cyfluthrin_beta_CONF1_gas

Title:	Cyfluthrin_beta_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455329
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_CONF1_gas
Cl	-2.124717	-0.705983	1.527155
Cl	-4.572271	-1.105577	0.058854
F	4.024094	-3.073362	-0.525698
O	0.930922	2.349431	0.104105
O	1.188843	2.243313	-2.112753
O	1.604275	-2.639927	0.554997
N	2.884903	3.009217	2.687621
C	-1.904038	3.381589	-0.566725
C	-1.907709	1.967110	-0.076085
C	-1.010194	2.358344	-1.240614
C	-1.333135	4.448652	0.337055
C	-3.051482	3.889521	-1.409004
C	-3.030469	1.045194	-0.300958
C	0.464525	2.316782	-1.161269
C	-3.208005	-0.101732	0.343681
C	2.331115	2.207191	0.263145
C	2.789802	0.781730	0.058447
C	2.620001	2.655801	1.627606
C	1.971914	-0.273092	0.434771
C	4.034704	0.529437	-0.497490
C	2.379985	-1.579874	0.220585
C	4.468075	-0.773966	-0.676321
C	3.633952	-1.817580	-0.328435
C	0.394274	-2.806035	-0.062148
C	-0.453171	-3.745792	0.509446
C	0.009731	-2.111062	-1.201392
C	-1.692926	-3.982237	-0.057652
C	-1.240777	-2.355780	-1.751567
C	-2.097352	-3.286834	-1.188457
H	-1.385295	1.816960	0.861025
H	-1.345095	2.053553	-2.225414
H	-0.584274	4.074909	1.030250
H	-0.883368	5.252792	-0.247823
H	-2.136212	4.886138	0.932200
H	-3.894191	4.176390	-0.777623
H	-2.743149	4.771324	-1.972050
H	-3.409711	3.158758	-2.133504
H	-3.780193	1.308684	-1.036180
H	2.868844	2.864410	-0.429058
H	0.997413	-0.098513	0.875159
H	4.673365	1.348671	-0.801772
H	5.436563	-0.984313	-1.109370
H	-0.134364	-4.282007	1.393502
H	0.663634	-1.387009	-1.668972
H	-2.350889	-4.712842	0.393531
H	-1.538923	-1.810502	-2.637325
H	-3.070099	-3.467921	-1.623337

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	1.714422
Cl2	C15	1.717572
F3	C23	1.329704
O4	C16	1.416357
O4	C14	1.348986
O5	C14	1.198063
O6	C24	1.368416
O6	C21	1.355459
N7	C18	1.148350
C8	C11	1.510421
C8	C9	1.497161
C8	C10	1.516613
C8	C12	1.511310
C9	H30	1.083345
C9	C10	1.521422
C9	C13	1.470064
C10	H31	1.083922
C10	C14	1.477437
C11	H32	1.086736
C11	H33	1.091336
C11	H34	1.091111
C12	H35	1.091373
C12	H36	1.090718
C12	H37	1.089607
C13	C15	1.327598
C13	H38	1.082619
C16	C17	1.511368
C16	C18	1.465080
C16	H39	1.095552
C17	C19	1.386798
C17	C20	1.386542
C19	H40	1.083546
C19	C21	1.385668
C20	H41	1.082414
C20	C22	1.385154
C21	C23	1.389374
C22	C23	1.380549
C22	H42	1.081548
C24	C25	1.388534
C24	C26	1.388790
C25	H43	1.081998
C25	C27	1.383654
C26	H44	1.081884
C26	C28	1.387930
C27	H45	1.081788
C27	C29	1.387756
C28	C29	1.384801
C28	H46	1.082029
C29	H47	1.080810

Total SCF energy

	Value	Units
Total Energy	-2149.90873060	Eh
Nuclear Repulsion	3162.96871958	Eh
Electronic Energy	-5312.87745018	Eh
One Electron Energy	-9239.08407900	Eh
Two Electron Energy	3926.20662882	Eh
Potential Energy	-4293.44514847	Eh
Kinetic Energy	2143.53641787	Eh
Virial Ratio	2.00297280
Dispersion correction	-0.030799823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77953	4.80756	-0.97198
y	23.03225	-22.29539	0.73686
z	-11.17094	10.05610	-1.11484
μ [Debye]			4.20018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.9087306	Eh
Final Single Point Energy	-2149.93953042
Nuclear Repulsion	3162.96871958	Eh
Dispersion correction	-0.030799823	Eh

Report data

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