Cyhalothrin_CONF207_gas

Title:	Cyhalothrin_CONF207_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455747
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_CONF207_gas
Cl	3.364054	-4.701492	-2.130265
F	5.500098	-2.722708	-2.816258
F	6.095775	-3.830809	-1.074233
F	5.566623	-1.751452	-0.896493
O	-1.120595	-0.518242	0.191828
O	-1.301860	-2.546766	-0.732685
O	-1.757137	4.442581	0.979219
N	-2.444585	0.279588	-2.820844
C	1.109242	-3.145967	1.210829
C	1.610010	-2.967427	-0.196035
C	0.707533	-1.920020	0.419149
C	0.121773	-4.256810	1.470465
C	2.048960	-2.910910	2.369608
C	3.008240	-2.617497	-0.470512
C	-0.659314	-1.744311	-0.116080
C	3.829050	-3.282714	-1.274281
C	-2.431323	-0.189299	-0.246280
C	5.257308	-2.891919	-1.517695
C	-2.869157	1.037417	0.511044
C	-2.428997	0.056904	-1.694065
C	-2.147099	2.216493	0.390153
C	-3.984099	0.979270	1.333423
C	-2.536935	3.338544	1.105693
C	-4.369406	2.109171	2.039867
C	-3.653580	3.288977	1.936319
C	-2.305776	5.681921	1.175060
C	-1.733449	6.509669	2.127205
C	-3.375966	6.117512	0.404747
C	-2.237523	7.790155	2.306591
C	-3.875295	7.395327	0.599577
C	-3.311160	8.234691	1.550274
H	1.132258	-3.606535	-0.930227
H	1.179863	-0.996221	0.734936
H	0.661142	-5.169390	1.728073
H	-0.523923	-4.006982	2.314244
H	-0.510976	-4.475391	0.614296
H	1.481701	-2.726792	3.283172
H	2.673851	-3.789727	2.536392
H	2.710826	-2.058363	2.221523
H	3.409160	-1.741770	0.024446
H	-3.121604	-1.016180	-0.052947
H	-1.281392	2.278052	-0.258120
H	-4.549202	0.060844	1.427133
H	-5.235468	2.070087	2.686689
H	-3.960779	4.159919	2.500170
H	-0.896427	6.153299	2.713177
H	-3.808118	5.466974	-0.345047
H	-1.789190	8.439424	3.046769
H	-4.706589	7.738546	-0.001756
H	-3.702983	9.232273	1.695134

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	1.721006
F2	C18	1.331858
F3	C18	1.334616
F4	C18	1.335003
O5	C15	1.345672
O5	C17	1.420616
O6	C15	1.198750
O7	C23	1.357563
O7	C26	1.369424
N8	C20	1.148678
C9	C13	1.510328
C9	C12	1.508800
C9	C10	1.503965
C9	C11	1.513629
C10	H32	1.084317
C10	C14	1.467254
C10	C11	1.513267
C11	H33	1.084538
C11	C15	1.478382
C12	H34	1.090909
C12	H35	1.091467
C12	H36	1.086818
C13	H38	1.091158
C13	H39	1.089418
C13	H37	1.091000
C14	H40	1.082875
C14	C16	1.327512
C16	C18	1.500631
C17	C19	1.506675
C17	C20	1.468572
C17	H41	1.094348
C19	C22	1.386645
C19	C21	1.387877
C21	H42	1.083280
C21	C23	1.386711
C22	C24	1.387156
C22	H43	1.082418
C23	C25	1.392585
C24	C25	1.383861
C24	H44	1.081651
C25	H45	1.082053
C26	C28	1.388679
C26	C27	1.385390
C27	C29	1.387773
C27	H46	1.082113
C28	C30	1.385676
C28	H47	1.082657
C29	C31	1.386479
C29	H48	1.081858
C30	C31	1.388022
C30	H49	1.081874
C31	H50	1.081517

Total SCF energy

	Value	Units
Total Energy	-1928.16458371	Eh
Nuclear Repulsion	2982.20402849	Eh
Electronic Energy	-4910.36861219	Eh
One Electron Energy	-8571.27802944	Eh
Two Electron Energy	3660.90941724	Eh
Potential Energy	-3849.83468171	Eh
Kinetic Energy	1921.67009800	Eh
Virial Ratio	2.00337960
Dispersion correction	-0.023222048	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.02661	40.04621	-0.98040
y	27.09555	-26.22215	0.87340
z	31.23567	-28.56321	2.67246
μ [Debye]			7.56843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16458371	Eh
Final Single Point Energy	-1928.18780575
Nuclear Repulsion	2982.20402849	Eh
Dispersion correction	-0.023222048	Eh

Report data

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