Cyhalothrin_CONF398_gas

Title:	Cyhalothrin_CONF398_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455795
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_CONF398_gas
Cl	2.094849	-3.345272	-2.611912
F	4.052659	-5.590716	-2.680460
F	4.886772	-5.267259	-0.721842
F	5.102520	-3.764977	-2.251383
O	-0.227046	-0.250135	-0.962947
O	-1.292814	-2.073422	-0.218949
O	-1.539830	4.223213	1.496196
N	-0.976753	1.781875	-3.472995
C	1.294186	-2.338831	1.529323
C	1.317419	-3.310569	0.397407
C	1.065179	-1.854523	0.103682
C	0.158532	-2.392370	2.520612
C	2.606618	-1.911456	2.142763
C	2.571631	-3.955814	-0.047388
C	-0.276727	-1.447832	-0.356403
C	2.983206	-4.024175	-1.305872
C	-1.472145	0.307890	-1.374436
C	4.266554	-4.670864	-1.741546
C	-2.097883	1.103240	-0.255611
C	-1.177448	1.136260	-2.544761
C	-1.568676	2.337006	0.103302
C	-3.178360	0.577077	0.437828
C	-2.124250	3.041973	1.159074
C	-3.726555	1.292234	1.492538
C	-3.207308	2.521140	1.860872
C	-2.324880	5.277310	1.874057
C	-3.465033	5.628996	1.162257
C	-1.916323	6.024379	2.968358
C	-4.198944	6.734835	1.561091
C	-2.655149	7.134473	3.350136
C	-3.800813	7.490704	2.654660
H	0.438341	-3.944800	0.308193
H	1.882110	-1.286441	-0.325604
H	-0.040871	-1.403490	2.936338
H	-0.765530	-2.767259	2.088702
H	0.428962	-3.049477	3.348849
H	2.512135	-0.923832	2.595551
H	2.908881	-2.606850	2.928175
H	3.415739	-1.862862	1.413130
H	3.184125	-4.426695	0.712896
H	-2.158018	-0.482588	-1.693726
H	-0.732458	2.765832	-0.436096
H	-3.582369	-0.388587	0.165753
H	-4.566262	0.884935	2.039379
H	-3.639309	3.070503	2.687334
H	-3.773659	5.051894	0.299884
H	-1.022717	5.738440	3.507365
H	-5.085286	7.010458	1.005256
H	-2.333660	7.718651	4.202169
H	-4.376647	8.354056	2.958813

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	1.719252
F2	C18	1.331705
F3	C18	1.334224
F4	C18	1.333943
O5	C15	1.343444
O5	C17	1.425127
O6	C15	1.201120
O7	C26	1.367554
O7	C23	1.360340
N8	C20	1.148353
C9	C13	1.510442
C9	C12	1.508387
C9	C11	1.522974
C9	C10	1.491995
C10	C14	1.478929
C10	H32	1.087652
C10	C11	1.506642
C11	H33	1.083688
C11	C15	1.475733
C12	H34	1.091088
C12	H35	1.086728
C12	H36	1.091283
C13	H38	1.091699
C13	H39	1.090597
C13	H37	1.090571
C14	H40	1.083932
C14	C16	1.325839
C16	C18	1.501666
C17	C20	1.463798
C17	C19	1.508608
C17	H41	1.094177
C19	C21	1.389625
C19	C22	1.387493
C21	C23	1.385747
C21	H42	1.083560
C22	H43	1.081552
C22	C24	1.387220
C23	C25	1.391690
C24	C25	1.384015
C24	H44	1.081682
C25	H45	1.082342
C26	C27	1.389349
C26	C28	1.386552
C27	C29	1.385848
C27	H46	1.082582
C28	H47	1.082045
C28	C30	1.387057
C29	C31	1.387710
C29	H48	1.081907
C30	C31	1.386771
C30	H49	1.081933
C31	H50	1.081421

Total SCF energy

	Value	Units
Total Energy	-1928.16302434	Eh
Nuclear Repulsion	3063.13786254	Eh
Electronic Energy	-4991.30088688	Eh
One Electron Energy	-8733.21953132	Eh
Two Electron Energy	3741.91864444	Eh
Potential Energy	-3849.83884479	Eh
Kinetic Energy	1921.67582045	Eh
Virial Ratio	2.00337581
Dispersion correction	-0.025028677	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.40283	31.60606	-0.79677
y	35.26828	-35.21512	0.05316
z	37.57563	-35.18043	2.39520
μ [Debye]			6.41755

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16302434	Eh
Final Single Point Energy	-1928.18805302
Nuclear Repulsion	3063.13786254	Eh
Dispersion correction	-0.025028677	Eh

Report data

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