Cyhalothrin_gamma_CONF41_gas

Title:	Cyhalothrin_gamma_CONF41_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456254
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_gamma_CONF41_gas
Cl	-3.950229	3.616981	-0.854108
F	-5.370245	0.988093	-0.857448
F	-4.829461	1.513447	1.153467
F	-3.840012	-0.126775	0.165947
O	2.146946	1.867380	0.636931
O	0.384552	0.504060	0.483631
O	2.518370	-3.819914	0.236899
N	4.751504	2.194450	2.646290
C	0.046963	2.151023	-2.207628
C	-0.997176	2.619891	-1.233370
C	0.459059	2.531997	-0.800735
C	0.086030	0.714046	-2.666975
C	0.442595	3.127148	-3.290282
C	-2.033451	1.719442	-0.719179
C	0.942901	1.517050	0.158033
C	-3.306959	2.048154	-0.538557
C	2.790297	0.917271	1.487382
C	-4.341739	1.097262	-0.015896
C	3.293273	-0.271941	0.704996
C	3.885614	1.647324	2.127495
C	2.687609	-1.503860	0.895198
C	4.301235	-0.116013	-0.238022
C	3.067830	-2.585491	0.110843
C	4.693252	-1.209131	-0.993546
C	4.074935	-2.438585	-0.833903
C	1.223772	-3.972586	0.653534
C	0.195643	-3.149682	0.210265
C	0.960400	-5.030871	1.510158
C	-1.097652	-3.382680	0.651289
C	-0.340982	-5.263590	1.928087
C	-1.372956	-4.437033	1.509544
H	-1.328542	3.641221	-1.379231
H	0.966597	3.485582	-0.712926
H	1.087599	0.459796	-3.017022
H	-0.182221	-0.007441	-1.900281
H	-0.601276	0.578141	-3.502903
H	-0.227254	3.037778	-4.146696
H	0.402730	4.160983	-2.946157
H	1.458060	2.930942	-3.637585
H	-1.751083	0.708023	-0.468799
H	2.104937	0.583528	2.273229
H	1.901555	-1.608158	1.631180
H	4.781597	0.844012	-0.378742
H	5.482729	-1.102287	-1.725123
H	4.368960	-3.289219	-1.434426
H	0.396717	-2.325450	-0.461106
H	1.772366	-5.665038	1.840831
H	-1.894676	-2.730163	0.319576
H	-0.544227	-6.090850	2.595035
H	-2.384871	-4.612966	1.847839

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	1.724699
F2	C18	1.333399
F3	C18	1.333601
F4	C18	1.335314
O5	C15	1.342311
O5	C17	1.428242
O6	C15	1.201631
O7	C26	1.368531
O7	C23	1.357054
N8	C20	1.148155
C9	C13	1.510458
C9	C12	1.509115
C9	C10	1.503078
C9	C11	1.514699
C10	H32	1.083602
C10	C14	1.465970
C10	C11	1.521683
C11	C15	1.477652
C11	H33	1.083803
C12	H35	1.086426
C12	H36	1.090704
C12	H34	1.091016
C13	H39	1.091002
C13	H38	1.090333
C13	H37	1.090931
C14	H40	1.079532
C14	C16	1.327591
C16	C18	1.499380
C17	C20	1.463708
C17	H41	1.094833
C17	C19	1.509748
C19	C22	1.389095
C19	C21	1.385868
C21	H42	1.081863
C21	C23	1.389139
C22	H43	1.082681
C22	C24	1.385424
C23	C25	1.388664
C24	H44	1.081617
C24	C25	1.385409
C25	H45	1.081969
C26	C28	1.386772
C26	C27	1.389499
C27	H46	1.081909
C27	C29	1.386147
C28	H47	1.082036
C28	C30	1.386513
C29	C31	1.387103
C29	H48	1.082155
C30	H49	1.081891
C30	C31	1.386847
C31	H50	1.081373

Total SCF energy

	Value	Units
Total Energy	-1928.16351913	Eh
Nuclear Repulsion	3221.38561474	Eh
Electronic Energy	-5149.54913387	Eh
One Electron Energy	-9049.41319879	Eh
Two Electron Energy	3899.86406492	Eh
Potential Energy	-3849.84002782	Eh
Kinetic Energy	1921.67650870	Eh
Virial Ratio	2.00337570
Dispersion correction	-0.026860723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.46810	-33.29786	0.17025
y	-14.07512	13.85911	-0.21601
z	-13.59728	12.15660	-1.44068
μ [Debye]			3.72805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16351913	Eh
Final Single Point Energy	-1928.19037985
Nuclear Repulsion	3221.38561474	Eh
Dispersion correction	-0.026860723	Eh

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