Cyhalothrin_gamma_CONF228_gas

Title:	Cyhalothrin_gamma_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456166
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_CONF228_gas
Cl	-3.708221	3.740494	-1.799023
F	-4.102617	0.647147	0.510362
F	-5.461175	1.431002	-0.964368
F	-4.905312	2.634295	0.726422
O	2.094556	1.429422	0.159478
O	0.207292	0.237705	0.252769
O	2.415124	-4.221495	0.490297
N	4.459730	2.109823	2.368540
C	-0.147474	1.352123	-2.659075
C	-0.962154	2.249201	-1.770565
C	0.486745	1.942503	-1.417531
C	-0.462138	-0.120497	-2.757306
C	0.319835	1.943147	-3.968122
C	-2.091787	1.739730	-0.986132
C	0.863411	1.103378	-0.262350
C	-3.293481	2.302769	-0.942557
C	2.641401	0.634551	1.210760
C	-4.445420	1.748420	-0.158807
C	3.225129	-0.650900	0.676590
C	3.659939	1.471333	1.847720
C	2.530362	-1.836682	0.880000
C	4.408960	-0.636935	-0.046826
C	3.030672	-3.020745	0.353669
C	4.897810	-1.826593	-0.564746
C	4.218411	-3.015453	-0.370005
C	1.288852	-4.310295	1.269155
C	0.041087	-4.206996	0.675411
C	1.414217	-4.533607	2.631456
C	-1.096176	-4.338121	1.458451
C	0.270436	-4.662741	3.404912
C	-0.985045	-4.564493	2.822448
H	-1.097787	3.257712	-2.143289
H	1.175325	2.759490	-1.596875
H	0.418162	-0.669856	-3.094225
H	-0.790103	-0.569906	-1.825027
H	-1.250415	-0.272891	-3.495911
H	-0.448063	1.827970	-4.734551
H	0.544867	3.006698	-3.883113
H	1.221636	1.438966	-4.318687
H	-1.946646	0.840399	-0.404690
H	1.875142	0.413785	1.960096
H	1.599697	-1.825322	1.431105
H	4.954984	0.285786	-0.195962
H	5.824219	-1.829598	-1.123069
H	4.600533	-3.945070	-0.770726
H	-0.034844	-4.031391	-0.389737
H	2.397278	-4.612636	3.077478
H	-2.072460	-4.260104	0.999034
H	0.362801	-4.841574	4.467883
H	-1.874204	-4.667127	3.429534

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	1.724122
F2	C18	1.333455
F3	C18	1.334706
F4	C18	1.334131
O5	C17	1.426903
O5	C15	1.341626
O6	C15	1.202177
O7	C23	1.356233
O7	C26	1.372222
N8	C20	1.148298
C9	C13	1.510394
C9	C10	1.502632
C9	C12	1.509063
C9	C11	1.514006
C10	C14	1.466617
C10	H32	1.083704
C10	C11	1.522500
C11	C15	1.476635
C11	H33	1.083409
C12	H34	1.090980
C12	H36	1.090936
C12	H35	1.085667
C13	H37	1.091030
C13	H38	1.090416
C13	H39	1.091027
C14	C16	1.327773
C14	H40	1.080711
C16	C18	1.499510
C17	C20	1.464016
C17	H41	1.094255
C17	C19	1.509457
C19	C22	1.387437
C19	C21	1.389300
C21	H42	1.081658
C21	C23	1.389007
C22	H43	1.082496
C22	C24	1.386543
C23	C25	1.390847
C24	H44	1.081650
C24	C25	1.383075
C25	H45	1.082027
C26	C28	1.386163
C26	C27	1.385684
C27	H46	1.082194
C27	C29	1.386980
C28	H47	1.082400
C28	C30	1.386775
C29	H48	1.081795
C29	C31	1.387113
C30	C31	1.387498
C30	H49	1.081859
C31	H50	1.081522

Total SCF energy

	Value	Units
Total Energy	-1928.16488728	Eh
Nuclear Repulsion	3167.64616452	Eh
Electronic Energy	-5095.81105180	Eh
One Electron Energy	-8942.17433605	Eh
Two Electron Energy	3846.36328425	Eh
Potential Energy	-3849.84565924	Eh
Kinetic Energy	1921.68077197	Eh
Virial Ratio	2.00337419
Dispersion correction	-0.025241307	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.43604	-33.22426	0.21178
y	-24.11540	23.19742	-0.91798
z	-9.40495	8.17715	-1.22781
μ [Debye]			3.93366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16488728	Eh
Final Single Point Energy	-1928.19012859
Nuclear Repulsion	3167.64616452	Eh
Dispersion correction	-0.025241307	Eh

Report data

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