Cyhalothrin_CONF83_gas

Title:	Cyhalothrin_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455826
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_CONF83_gas
Cl	5.071723	-1.829775	-1.579674
F	4.307545	-5.433729	-0.361619
F	5.864867	-4.105677	0.310195
F	5.792385	-4.715354	-1.747191
O	-0.792114	-0.886163	1.073103
O	0.611150	0.409344	-0.095215
O	-3.615397	4.162093	-0.447961
N	-2.716522	-0.439352	3.737942
C	0.686915	-2.197311	-1.876650
C	1.970730	-2.038173	-1.109624
C	0.648137	-1.970617	-0.379581
C	0.300468	-1.093657	-2.831397
C	0.262889	-3.566543	-2.352995
C	2.857342	-3.176367	-0.853199
C	0.198479	-0.680326	0.182291
C	4.174815	-3.186952	-1.017235
C	-1.426031	0.274779	1.580784
C	5.039900	-4.370793	-0.702988
C	-2.395371	0.876369	0.587740
C	-2.140476	-0.149721	2.787594
C	-2.529940	2.253241	0.531577
C	-3.164308	0.057402	-0.229476
C	-3.456605	2.817176	-0.337600
C	-4.060118	0.633530	-1.115137
C	-4.218137	2.009465	-1.168990
C	-3.639766	4.938933	0.677395
C	-4.266058	4.529293	1.848644
C	-3.055750	6.194046	0.591326
C	-4.295062	5.387066	2.937291
C	-3.103001	7.045018	1.684645
C	-3.716025	6.645399	2.863104
H	2.463772	-1.082250	-1.244456
H	0.366381	-2.836391	0.209717
H	-0.785136	-1.021175	-2.919685
H	0.676758	-0.118351	-2.533772
H	0.699781	-1.314971	-3.822164
H	-0.807587	-3.575448	-2.562441
H	0.784441	-3.829394	-3.274490
H	0.455324	-4.356151	-1.627660
H	2.403223	-4.090645	-0.492229
H	-0.684842	1.026449	1.872881
H	-1.915800	2.888513	1.158833
H	-3.070653	-1.019124	-0.177605
H	-4.658634	0.003673	-1.759515
H	-4.926626	2.462960	-1.849194
H	-4.732564	3.554744	1.915177
H	-2.575060	6.498011	-0.329329
H	-4.781918	5.065719	3.848662
H	-2.649053	8.024597	1.614332
H	-3.745177	7.309400	3.716172

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	C16	1.721253
F2	C18	1.335181
F3	C18	1.333190
F4	C18	1.332410
O5	C15	1.348032
O5	C17	1.416819
O6	C15	1.197784
O7	C26	1.367662
O7	C23	1.358748
N8	C20	1.148423
C9	C10	1.503940
C9	C13	1.510463
C9	C12	1.509614
C9	C11	1.514632
C10	H32	1.084001
C10	C11	1.512210
C10	C14	1.465374
C11	C15	1.477411
C11	H33	1.084538
C12	H35	1.086921
C12	H34	1.091597
C12	H36	1.090894
C13	H37	1.090810
C13	H38	1.090990
C13	H39	1.089322
C14	H40	1.082787
C14	C16	1.327688
C16	C18	1.499534
C17	C19	1.512504
C17	C20	1.465272
C17	H41	1.095303
C19	C21	1.384572
C19	C22	1.389177
C21	H42	1.083600
C21	C23	1.390036
C22	H43	1.081836
C22	C24	1.385206
C23	C25	1.386917
C24	C25	1.386026
C24	H44	1.081741
C25	H45	1.081800
C26	C27	1.389918
C26	C28	1.387008
C27	C29	1.386278
C27	H46	1.082497
C28	H47	1.082157
C28	C30	1.386266
C29	C31	1.387152
C29	H48	1.082077
C30	H49	1.081937
C30	C31	1.387177
C31	H50	1.081421

Total SCF energy

	Value	Units
Total Energy	-1928.16458554	Eh
Nuclear Repulsion	3035.73725940	Eh
Electronic Energy	-4963.90184494	Eh
One Electron Energy	-8678.04659315	Eh
Two Electron Energy	3714.14474822	Eh
Potential Energy	-3849.84349087	Eh
Kinetic Energy	1921.67890534	Eh
Virial Ratio	2.00337501
Dispersion correction	-0.024677252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.58816	46.71111	-0.87705
y	28.89869	-28.59519	0.30350
z	-3.62341	2.47452	-1.14889
μ [Debye]			3.75402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16458554	Eh
Final Single Point Energy	-1928.18926279
Nuclear Repulsion	3035.7372594	Eh
Dispersion correction	-0.024677252	Eh

Report data

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