Cyhalothrin_gamma_CONF339_gas

Title:	Cyhalothrin_gamma_CONF339_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456234
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_CONF339_gas
Cl	-2.814499	0.467575	1.244507
F	-1.990399	-1.778084	-0.477621
F	-1.183626	-0.617244	-2.099962
F	-3.287434	-0.528390	-1.644591
O	2.702552	2.124139	0.956028
O	1.944281	2.199353	-1.140644
O	0.433782	-2.243889	1.900966
N	5.358229	1.894243	-1.192811
C	-0.326578	4.027542	-0.126916
C	-0.731009	2.690206	0.434259
C	0.692697	3.229762	0.634110
C	-0.231556	4.259969	-1.616188
C	-0.865862	5.232815	0.610222
C	-0.969171	1.524893	-0.420582
C	1.813702	2.495430	0.012770
C	-1.825427	0.542158	-0.166774
C	3.616939	1.099755	0.586571
C	-2.067520	-0.602624	-1.104601
C	2.887469	-0.178654	0.234457
C	4.560635	1.551554	-0.440818
C	2.033873	-0.698355	1.199745
C	3.013875	-0.805936	-0.994228
C	1.285008	-1.832787	0.926825
C	2.269479	-1.947614	-1.250686
C	1.396755	-2.463024	-0.307869
C	0.073252	-3.561132	1.981355
C	1.028636	-4.566943	2.049626
C	-1.277860	-3.860001	2.049990
C	0.617871	-5.884071	2.176662
C	-1.674586	-5.182048	2.187247
C	-0.732412	-6.197564	2.243276
H	-1.329804	2.720948	1.336550
H	0.897453	3.555976	1.647180
H	0.131039	3.410434	-2.184201
H	-1.215706	4.530619	-2.001006
H	0.443339	5.092122	-1.819443
H	-1.873271	5.471534	0.266690
H	-0.911935	5.072503	1.688159
H	-0.235221	6.105139	0.431550
H	-0.401254	1.445865	-1.337419
H	4.206412	0.940743	1.493564
H	1.925110	-0.220639	2.166086
H	3.666982	-0.402305	-1.755684
H	2.351467	-2.432800	-2.213735
H	0.806120	-3.339781	-0.536432
H	2.082738	-4.323522	2.006447
H	-2.004773	-3.060517	2.000186
H	1.360626	-6.669076	2.228658
H	-2.729187	-5.417369	2.239655
H	-1.046922	-7.227513	2.342480

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	1.724975
F2	C18	1.334450
F3	C18	1.331250
F4	C18	1.336147
O5	C17	1.421958
O5	C15	1.348201
O6	C15	1.197947
O7	C23	1.357402
O7	C26	1.368055
N8	C20	1.148514
C9	C12	1.510292
C9	C13	1.512244
C9	C10	1.505639
C9	C11	1.501511
C10	H32	1.083342
C10	C14	1.464728
C10	C11	1.535578
C11	H33	1.083813
C11	C15	1.477146
C12	H34	1.084354
C12	H35	1.090820
C12	H36	1.090539
C13	H37	1.090813
C13	H39	1.091137
C13	H38	1.090766
C14	C16	1.327916
C14	H40	1.081372
C16	C18	1.499551
C17	C19	1.513420
C17	H41	1.093343
C17	C20	1.466360
C19	C22	1.385326
C19	C21	1.389423
C21	H42	1.083447
C21	C23	1.386442
C22	H43	1.081333
C22	C24	1.386840
C23	C25	1.390739
C24	H44	1.081476
C24	C25	1.384268
C25	H45	1.081570
C26	C28	1.385474
C26	C27	1.388912
C27	C29	1.385530
C27	H46	1.082705
C28	H47	1.081692
C28	C30	1.387097
C29	H48	1.081953
C29	C31	1.387797
C30	H49	1.081807
C30	C31	1.386400
C31	H50	1.081459

Total SCF energy

	Value	Units
Total Energy	-1928.15917558	Eh
Nuclear Repulsion	3377.38416101	Eh
Electronic Energy	-5305.54333659	Eh
One Electron Energy	-9362.24376061	Eh
Two Electron Energy	4056.70042402	Eh
Potential Energy	-3849.85006091	Eh
Kinetic Energy	1921.69088533	Eh
Virial Ratio	2.00336594
Dispersion correction	-0.029741031	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.09196	-12.87925	-0.78729
y	10.33711	-10.23362	0.10350
z	6.29129	-5.12831	1.16299
μ [Debye]			3.57941

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15917558	Eh
Final Single Point Energy	-1928.18891661
Nuclear Repulsion	3377.38416101	Eh
Dispersion correction	-0.029741031	Eh

Report data

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