Cyhalothrin_gamma_CONF76_gas

Title:	Cyhalothrin_gamma_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456280
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_CONF76_gas
Cl	-3.876858	3.043025	-2.556292
F	-5.065912	3.388460	0.176868
F	-3.622844	4.933367	-0.205221
F	-3.198718	3.402044	1.247422
O	2.064550	0.651256	-0.907888
O	0.427892	1.125953	0.547027
O	2.525354	-4.029713	1.204572
N	4.786473	2.530552	-0.615444
C	-1.260512	-0.342140	-1.656702
C	-1.509553	1.127640	-1.845273
C	-0.083930	0.610080	-1.741649
C	-1.615315	-1.026563	-0.359845
C	-1.466566	-1.225310	-2.863890
C	-2.132642	1.954780	-0.806685
C	0.777460	0.845343	-0.567780
C	-3.141563	2.792223	-1.016039
C	3.048237	0.724921	0.118639
C	-3.759540	3.633596	0.060714
C	3.655839	-0.642697	0.342541
C	4.025373	1.730650	-0.300074
C	2.787347	-1.678682	0.682415
C	5.015773	-0.874502	0.236745
C	3.291980	-2.949301	0.909080
C	5.508771	-2.152361	0.475041
C	4.661022	-3.187604	0.809466
C	1.201628	-3.893721	1.521470
C	0.271457	-4.531249	0.714881
C	0.799164	-3.198344	2.654006
C	-1.073473	-4.480693	1.052378
C	-0.548952	-3.140866	2.971063
C	-1.488615	-3.781647	2.175651
H	-1.773610	1.414529	-2.856554
H	0.460863	0.588951	-2.677848
H	-1.506341	-0.402905	0.522294
H	-2.652944	-1.361021	-0.399071
H	-0.993806	-1.911758	-0.215648
H	-2.509967	-1.535809	-2.935104
H	-1.207217	-0.719487	-3.794290
H	-0.853441	-2.125041	-2.791189
H	-1.750732	1.884929	0.201701
H	2.589753	1.077911	1.048144
H	1.725075	-1.491791	0.775907
H	5.697126	-0.077569	-0.028710
H	6.571133	-2.338345	0.394040
H	5.041895	-4.183929	0.990356
H	0.605972	-5.075484	-0.158649
H	1.532610	-2.713238	3.285470
H	-1.798601	-4.987222	0.429184
H	-0.864170	-2.598556	3.852407
H	-2.538044	-3.739290	2.433543

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	1.725091
F2	C18	1.334238
F3	C18	1.333721
F4	C18	1.332822
O5	C15	1.345342
O5	C17	1.423666
O6	C15	1.201555
O7	C23	1.357321
O7	C26	1.367907
N8	C20	1.148292
C9	C11	1.516009
C9	C10	1.502609
C9	C13	1.509884
C9	C12	1.508694
C10	C11	1.520200
C10	H32	1.083845
C10	C14	1.466651
C11	C15	1.474893
C11	H33	1.083381
C12	H35	1.090905
C12	H36	1.091163
C12	H34	1.085815
C13	H38	1.090304
C13	H39	1.091203
C13	H37	1.090948
C14	C16	1.327803
C14	H40	1.080545
C16	C18	1.499734
C17	C19	1.513173
C17	H41	1.094892
C17	C20	1.463423
C19	C22	1.383599
C19	C21	1.393936
C21	H42	1.082631
C21	C23	1.385823
C22	H43	1.081578
C22	C24	1.390236
C23	C25	1.393193
C24	C25	1.379220
C24	H44	1.081556
C25	H45	1.081873
C26	C28	1.388584
C26	C27	1.386451
C27	H46	1.082195
C27	C29	1.387551
C28	H47	1.082598
C28	C30	1.386090
C29	H48	1.082013
C29	C31	1.386633
C30	H49	1.081772
C30	C31	1.387893
C31	H50	1.081482

Total SCF energy

	Value	Units
Total Energy	-1928.16376647	Eh
Nuclear Repulsion	3195.17245256	Eh
Electronic Energy	-5123.33621903	Eh
One Electron Energy	-8996.83985107	Eh
Two Electron Energy	3873.50363204	Eh
Potential Energy	-3849.83373779	Eh
Kinetic Energy	1921.66997132	Eh
Virial Ratio	2.00337925
Dispersion correction	-0.027446160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.93216	-22.19969	-0.26754
y	-43.84667	41.50917	-2.33750
z	1.16892	-1.32302	-0.15410
μ [Debye]			5.99306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16376647	Eh
Final Single Point Energy	-1928.19121263
Nuclear Repulsion	3195.17245256	Eh
Dispersion correction	-0.027446160	Eh

Report data

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