Cyhalothrin_CONF212_gas

Title:	Cyhalothrin_CONF212_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455751
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_CONF212_gas
Cl	1.460778	-0.249919	-0.995483
F	3.877938	0.646007	0.624983
F	4.438942	-0.041932	-1.329101
F	4.950114	-1.206316	0.409300
O	-1.828990	-1.266299	0.382163
O	-1.737674	-3.203252	-0.726578
O	-1.847431	3.769453	0.767495
N	-2.497678	-0.663704	-2.910925
C	0.622722	-3.932168	1.180626
C	1.207799	-3.133889	0.064815
C	0.004571	-2.598326	0.814641
C	-0.077202	-5.231476	0.862818
C	1.343437	-3.951558	2.508722
C	2.498440	-2.419340	0.181042
C	-1.261822	-2.445193	0.071009
C	2.698053	-1.179184	-0.248020
C	-2.978028	-0.870362	-0.345865
C	4.002528	-0.443822	-0.136450
C	-3.373718	0.498106	0.151288
C	-2.690452	-0.792163	-1.785704
C	-2.392946	1.479216	0.241928
C	-4.689555	0.779173	0.471464
C	-2.741740	2.756754	0.649145
C	-5.025470	2.062511	0.886691
C	-4.064248	3.050286	0.975692
C	-0.589047	3.601458	0.243439
C	0.479878	3.442425	1.109305
C	-0.397204	3.609872	-1.130764
C	1.757826	3.288004	0.590928
C	0.883165	3.449109	-1.636822
C	1.962309	3.283904	-0.780045
H	0.986019	-3.496064	-0.936476
H	0.209811	-1.788339	1.505036
H	0.639991	-6.052312	0.913443
H	-0.862274	-5.435619	1.592316
H	-0.530406	-5.241910	-0.124256
H	1.824983	-3.000959	2.741125
H	0.644984	-4.171611	3.316894
H	2.112194	-4.726507	2.518232
H	3.332924	-2.948099	0.626664
H	-3.795487	-1.584798	-0.203868
H	-1.366679	1.241789	-0.005875
H	-5.450854	0.013195	0.397442
H	-6.051208	2.294508	1.139472
H	-4.324052	4.051110	1.294213
H	0.308745	3.438842	2.177822
H	-1.241965	3.733579	-1.796352
H	2.594401	3.161209	1.264232
H	1.035274	3.447128	-2.707863
H	2.957591	3.147629	-1.180258

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	1.718454
F2	C18	1.335302
F3	C18	1.332062
F4	C18	1.333101
O5	C15	1.344726
O5	C17	1.416714
O6	C15	1.198847
O7	C23	1.356228
O7	C26	1.373458
N8	C20	1.148819
C9	C13	1.511173
C9	C10	1.491509
C9	C11	1.514989
C9	C12	1.509668
C10	C14	1.479812
C10	H32	1.087631
C10	C11	1.515528
C11	H33	1.083904
C11	C15	1.476546
C12	H35	1.090954
C12	H36	1.086194
C12	H34	1.091192
C13	H37	1.090659
C13	H39	1.091615
C13	H38	1.090597
C14	C16	1.327376
C14	H40	1.083757
C16	C18	1.501619
C17	C19	1.508786
C17	C20	1.470358
C17	H41	1.094907
C19	C22	1.383090
C19	C21	1.390218
C21	C23	1.385491
C21	H42	1.082128
C22	C24	1.390039
C22	H43	1.082487
C23	C25	1.393493
C24	H44	1.081600
C24	C25	1.381147
C25	H45	1.081944
C26	C28	1.387555
C26	C27	1.384780
C27	C29	1.387700
C27	H46	1.082140
C28	H47	1.082558
C28	C30	1.386104
C29	C31	1.386145
C29	H48	1.081329
C30	C31	1.387772
C30	H49	1.081790
C31	H50	1.081355

Total SCF energy

	Value	Units
Total Energy	-1928.15954908	Eh
Nuclear Repulsion	3344.51837228	Eh
Electronic Energy	-5272.67792137	Eh
One Electron Energy	-9296.43528702	Eh
Two Electron Energy	4023.75736565	Eh
Potential Energy	-3849.84607063	Eh
Kinetic Energy	1921.68652154	Eh
Virial Ratio	2.00336841
Dispersion correction	-0.029309960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.53996	21.60759	0.06763
y	-12.08138	11.45348	-0.62790
z	13.44638	-11.66977	1.77661
μ [Debye]			4.79261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15954908	Eh
Final Single Point Energy	-1928.18885904
Nuclear Repulsion	3344.51837228	Eh
Dispersion correction	-0.029309960	Eh

Report data

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