Cyfluthrin_CONF3_gas

Title:	Cyfluthrin_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454955
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF3_gas
Cl	-1.739454	-0.363248	1.932007
Cl	-4.508588	-0.973144	1.401755
F	4.248668	-3.205155	-0.798034
O	0.870901	1.985682	-0.109685
O	0.609646	3.287152	1.696316
O	1.726184	-2.914414	-0.006567
N	3.277838	3.759178	-1.589647
C	-1.988682	3.036211	-0.771244
C	-1.924135	1.581920	-0.436513
C	-1.319760	2.583703	0.517062
C	-3.297430	3.766731	-0.586467
C	-1.170310	3.560290	-1.926039
C	-3.122489	0.816129	-0.029007
C	0.129935	2.679963	0.783337
C	-3.123433	-0.056129	0.969102
C	2.275228	1.978471	0.044098
C	2.803111	0.585734	-0.235308
C	2.839469	2.974243	-0.874876
C	1.986325	-0.513421	-0.005337
C	4.115021	0.397456	-0.645812
C	2.464261	-1.799251	-0.213297
C	4.608048	-0.885993	-0.824304
C	3.784888	-1.970881	-0.613944
C	0.378350	-2.892319	-0.248574
C	-0.442630	-3.523972	0.670950
C	-0.155976	-2.306887	-1.389938
C	-1.811373	-3.561419	0.451204
C	-1.526628	-2.342678	-1.590567
C	-2.360415	-2.965866	-0.673096
H	-1.210195	0.999850	-1.014045
H	-1.889294	2.801442	1.413281
H	-3.923569	3.665597	-1.475199
H	-3.867053	3.395698	0.265979
H	-3.121123	4.831060	-0.426523
H	-0.868838	4.594188	-1.751692
H	-0.272212	2.977907	-2.116675
H	-1.768964	3.542362	-2.838209
H	-4.039214	0.938380	-0.593722
H	2.543048	2.281063	1.062536
H	0.964984	-0.383779	0.327029
H	4.763418	1.242236	-0.838293
H	5.628341	-1.047147	-1.144814
H	-0.008468	-3.978078	1.551757
H	0.488116	-1.831846	-2.118880
H	-2.452253	-4.048177	1.173927
H	-1.943154	-1.886568	-2.479077
H	-3.429278	-2.986415	-0.833840

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	C15	1.713740
Cl2	C15	1.716613
F3	C23	1.331320
O4	C16	1.412740
O4	C14	1.352237
O5	C14	1.196801
O6	C21	1.353175
O6	C24	1.369566
N7	C18	1.148559
C8	C11	1.510173
C8	C12	1.509286
C8	C9	1.493711
C8	C10	1.520511
C9	H30	1.087225
C9	C10	1.509352
C9	C13	1.479375
C10	H31	1.083969
C10	C14	1.477086
C11	H34	1.090625
C11	H33	1.090321
C11	H32	1.091844
C12	H37	1.091220
C12	H35	1.090975
C12	H36	1.087241
C13	C15	1.325540
C13	H38	1.083620
C16	C17	1.515402
C16	H39	1.095676
C16	C18	1.467802
C17	C20	1.387469
C17	C19	1.388585
C19	H40	1.081856
C19	C21	1.387454
C20	H41	1.082183
C20	C22	1.386426
C21	C23	1.390694
C22	C23	1.377979
C22	H42	1.081524
C24	C25	1.385106
C24	C26	1.389585
C25	H43	1.081910
C25	C27	1.386776
C26	H44	1.082532
C26	C28	1.385720
C27	H45	1.081660
C27	C29	1.385706
C28	C29	1.387558
C28	H46	1.082118
C29	H47	1.081078

Total SCF energy

	Value	Units
Total Energy	-2149.90830665	Eh
Nuclear Repulsion	3162.53257756	Eh
Electronic Energy	-5312.44088421	Eh
One Electron Energy	-9237.95690868	Eh
Two Electron Energy	3925.51602447	Eh
Potential Energy	-4293.44447434	Eh
Kinetic Energy	2143.53616768	Eh
Virial Ratio	2.00297272
Dispersion correction	-0.031460745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37499	6.99034	-1.38465
y	18.65330	-18.99927	-0.34597
z	-14.90156	14.58129	-0.32027
μ [Debye]			3.71792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90830665	Eh
Final Single Point Energy	-2149.9397674
Nuclear Repulsion	3162.53257756	Eh
Dispersion correction	-0.031460745	Eh

Report data

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