Cyhalothrin_gamma_CONF332_gas

Title:	Cyhalothrin_gamma_CONF332_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456230
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_CONF332_gas
Cl	-3.879285	1.697624	-0.759172
F	-2.994820	-1.136719	-0.983495
F	-1.108570	-0.744568	-1.946842
F	-2.953714	-0.228778	-2.930501
O	1.435042	1.638290	0.471611
O	1.552288	2.772351	2.389439
O	1.358446	-3.929400	0.185315
N	4.764065	2.064581	0.639543
C	-0.066520	4.086720	-0.602261
C	-1.107758	3.072125	-0.217652
C	-0.025682	3.479533	0.780672
C	0.977928	3.778346	-1.648443
C	-0.525579	5.525825	-0.654861
C	-1.178477	1.745032	-0.832825
C	1.054096	2.617348	1.311421
C	-2.302402	1.091968	-1.105876
C	2.495980	0.786322	0.889674
C	-2.336363	-0.260271	-1.749403
C	2.451851	-0.439390	0.014429
C	3.768668	1.505180	0.763017
C	1.912339	-1.608393	0.531405
C	2.900107	-0.390332	-1.299156
C	1.824091	-2.740137	-0.272229
C	2.806162	-1.523740	-2.090103
C	2.267964	-2.696126	-1.586520
C	0.369005	-3.946090	1.132989
C	-0.825622	-3.270516	0.927238
C	0.572472	-4.698217	2.278173
C	-1.821445	-3.347397	1.887048
C	-0.436866	-4.775228	3.227330
C	-1.631573	-4.097414	3.039436
H	-2.075358	3.488471	0.036376
H	-0.385220	4.130530	1.568717
H	1.873580	4.375999	-1.473561
H	1.283926	2.737915	-1.691826
H	0.590231	4.045707	-2.632425
H	-0.949901	5.756571	-1.633106
H	-1.285894	5.742841	0.095794
H	0.312327	6.203263	-0.484149
H	-0.257588	1.250916	-1.104126
H	2.372160	0.508221	1.940207
H	1.567967	-1.641249	1.558120
H	3.335147	0.516627	-1.699622
H	3.154210	-1.495982	-3.113675
H	2.194043	-3.582739	-2.202004
H	-0.978299	-2.698130	0.022824
H	1.508564	-5.222839	2.416931
H	-2.753119	-2.821992	1.724904
H	-0.282575	-5.365596	4.120678
H	-2.413902	-4.157626	3.783799

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	1.724408
F2	C18	1.337289
F3	C18	1.334542
F4	C18	1.333082
O5	C17	1.423452
O5	C15	1.344974
O6	C15	1.197641
O7	C26	1.370167
O7	C23	1.356657
N8	C20	1.148473
C9	C13	1.511465
C9	C10	1.503830
C9	C11	1.510909
C9	C12	1.510120
C10	C11	1.527587
C10	H32	1.083570
C10	C14	1.464450
C11	H33	1.083550
C11	C15	1.480195
C12	H35	1.085363
C12	H36	1.090876
C12	H34	1.090855
C13	H39	1.090941
C13	H37	1.090989
C13	H38	1.090256
C14	C16	1.328253
C14	H40	1.079718
C16	C18	1.497942
C17	H41	1.093751
C17	C20	1.467152
C17	C19	1.506775
C19	C21	1.387410
C19	C22	1.388829
C21	H42	1.083428
C21	C23	1.390849
C22	C24	1.385293
C22	H43	1.082685
C23	C25	1.387920
C24	H44	1.081484
C24	C25	1.384826
C25	H45	1.081835
C26	C28	1.385114
C26	C27	1.387756
C27	H46	1.081157
C27	C29	1.385211
C28	H47	1.082012
C28	C30	1.387657
C29	H48	1.081831
C29	C31	1.388011
C30	C31	1.386384
C30	H49	1.081855
C31	H50	1.081545

Total SCF energy

	Value	Units
Total Energy	-1928.16053340	Eh
Nuclear Repulsion	3319.67863750	Eh
Electronic Energy	-5247.83917090	Eh
One Electron Energy	-9245.81385070	Eh
Two Electron Energy	3997.97467980	Eh
Potential Energy	-3849.84790409	Eh
Kinetic Energy	1921.68737069	Eh
Virial Ratio	2.00336848
Dispersion correction	-0.028248211	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.06162	-19.05359	-0.99197
y	10.88318	-10.76997	0.11321
z	8.34586	-8.71616	-0.37031
μ [Debye]			2.70668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1605334	Eh
Final Single Point Energy	-1928.18878162
Nuclear Repulsion	3319.6786375	Eh
Dispersion correction	-0.028248211	Eh

Report data

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