Cyhalothrin_CONF345_gas

Title:	Cyhalothrin_CONF345_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455782
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_CONF345_gas
Cl	2.969967	-0.403064	2.283626
F	5.570422	-1.834201	2.021222
F	4.762377	-3.725809	1.385686
F	4.292186	-2.946494	3.338864
O	-1.466285	-1.125504	0.003448
O	-2.004554	-3.269289	-0.304800
O	-2.347033	4.051670	-0.258605
N	-4.245322	-0.990399	-1.931268
C	1.081016	-1.783461	-1.551261
C	1.365697	-1.741756	-0.073509
C	0.251745	-2.625564	-0.609973
C	0.524945	-0.534059	-2.195426
C	1.998177	-2.549714	-2.476465
C	2.546594	-2.384265	0.508733
C	-1.177042	-2.403135	-0.296117
C	3.290193	-1.902449	1.498347
C	-2.830716	-0.816248	0.263336
C	4.486871	-2.609198	2.063237
C	-2.865549	0.585496	0.811858
C	-3.618104	-0.932747	-0.970899
C	-2.606700	1.660293	-0.031979
C	-3.103360	0.786857	2.160623
C	-2.577270	2.944750	0.489751
C	-3.081715	2.079269	2.669639
C	-2.816386	3.155590	1.845923
C	-1.862628	3.912145	-1.533979
C	-2.687451	4.233044	-2.598762
C	-0.556190	3.493294	-1.744989
C	-2.194201	4.139098	-3.892570
C	-0.077583	3.395049	-3.041814
C	-0.893531	3.715839	-4.118121
H	1.039557	-0.836217	0.423403
H	0.467065	-3.687472	-0.648976
H	0.014293	0.123367	-1.497294
H	1.343356	0.035085	-2.639322
H	-0.173082	-0.784561	-2.995990
H	2.334045	-3.500329	-2.064130
H	1.481810	-2.772125	-3.411098
H	2.883793	-1.959729	-2.716790
H	2.842255	-3.341790	0.098653
H	-3.249304	-1.518234	0.990799
H	-2.445600	1.491541	-1.089679
H	-3.301779	-0.052869	2.814195
H	-3.268086	2.247320	3.721683
H	-2.796531	4.163917	2.237593
H	-3.702784	4.557484	-2.412917
H	0.079049	3.253075	-0.901886
H	-2.834767	4.393022	-4.726478
H	0.940732	3.070525	-3.210754
H	-0.514778	3.640154	-5.128321

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	1.722604
F2	C18	1.332842
F3	C18	1.334840
F4	C18	1.333752
O5	C17	1.422973
O5	C15	1.343779
O6	C15	1.197946
O7	C26	1.371384
O7	C23	1.355846
N8	C20	1.148492
C9	C10	1.505501
C9	C12	1.511677
C9	C13	1.511400
C9	C11	1.510911
C10	H32	1.083185
C10	C11	1.519802
C10	C14	1.465040
C11	H33	1.084220
C11	C15	1.479666
C12	H35	1.091222
C12	H36	1.091282
C12	H34	1.086445
C13	H39	1.090942
C13	H37	1.089264
C13	H38	1.090706
C14	H40	1.082790
C14	C16	1.328315
C16	C18	1.500211
C17	C19	1.505648
C17	H41	1.094168
C17	C20	1.468635
C19	C22	1.384293
C19	C21	1.390774
C21	H42	1.083125
C21	C23	1.386686
C22	C24	1.389206
C22	H43	1.082435
C23	C25	1.393138
C24	C25	1.381077
C24	H44	1.081560
C25	H45	1.081907
C26	C28	1.388071
C26	C27	1.384584
C27	C29	1.387826
C27	H46	1.081989
C28	C30	1.385811
C28	H47	1.082616
C29	C31	1.386277
C29	H48	1.081760
C30	H49	1.082045
C30	C31	1.388205
C31	H50	1.081520

Total SCF energy

	Value	Units
Total Energy	-1928.16201443	Eh
Nuclear Repulsion	3183.52405411	Eh
Electronic Energy	-5111.68606854	Eh
One Electron Energy	-8973.49845633	Eh
Two Electron Energy	3861.81238779	Eh
Potential Energy	-3849.83588335	Eh
Kinetic Energy	1921.67386892	Eh
Virial Ratio	2.00337630
Dispersion correction	-0.026584540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.34549	26.91326	0.56777
y	17.04014	-16.14807	0.89208
z	-30.92932	30.72310	-0.20623
μ [Debye]			2.73841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16201443	Eh
Final Single Point Energy	-1928.18859897
Nuclear Repulsion	3183.52405411	Eh
Dispersion correction	-0.026584540	Eh

Report data

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