Cyfluthrin_CONF113_gas

Title:	Cyfluthrin_CONF113_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454882
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_CONF113_gas
Cl	-5.248715	2.836787	0.899623
Cl	-5.171534	5.426940	-0.368230
F	3.690614	-3.657659	-1.373442
O	1.086274	1.964531	-0.192627
O	-0.488706	0.697959	0.767583
O	3.329153	-3.325072	1.321724
N	4.128062	2.943083	0.625729
C	-2.068910	1.544053	-1.840090
C	-2.565263	2.306996	-0.646936
C	-1.081718	2.269192	-0.945226
C	-2.256312	2.120965	-3.223377
C	-2.170584	0.038795	-1.809675
C	-3.281473	3.583652	-0.777718
C	-0.182974	1.542716	-0.026028
C	-4.414325	3.898088	-0.161184
C	2.073959	1.327398	0.601079
C	2.472806	-0.022849	0.054623
C	3.218616	2.242324	0.604765
C	2.648688	-1.090024	0.922715
C	2.694296	-0.194371	-1.304893
C	3.070180	-2.321249	0.448880
C	3.093045	-1.428177	-1.792673
C	3.286186	-2.476021	-0.915697
C	2.572831	-4.465633	1.298085
C	3.133922	-5.581245	1.903762
C	1.299171	-4.521570	0.752403
C	2.411647	-6.760387	1.961536
C	0.590267	-5.713598	0.814470
C	1.137690	-6.835187	1.415228
H	-2.869308	1.686796	0.188851
H	-0.645297	3.164240	-1.374660
H	-2.097643	3.197746	-3.266403
H	-1.556342	1.662255	-3.922969
H	-3.266479	1.921916	-3.584111
H	-1.382704	-0.414001	-2.414519
H	-2.103134	-0.374570	-0.806446
H	-3.128343	-0.268714	-2.231946
H	-2.859269	4.343971	-1.423181
H	1.727713	1.216514	1.634293
H	2.471020	-0.978012	1.985165
H	2.566510	0.631590	-1.991920
H	3.275392	-1.578002	-2.848248
H	4.128746	-5.516581	2.324076
H	0.848876	-3.650352	0.293983
H	2.851732	-7.628808	2.433650
H	-0.403815	-5.757354	0.389641
H	0.577674	-7.759202	1.459421

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	1.716939
Cl2	C15	1.718610
F3	C23	1.330173
O4	C16	1.418249
O4	C14	1.347840
O5	C14	1.198710
O6	C21	1.355206
O6	C24	1.368744
N7	C18	1.148301
C8	C12	1.508994
C8	C10	1.516956
C8	C11	1.510440
C8	C9	1.500688
C9	H30	1.084265
C9	C10	1.513708
C9	C13	1.469664
C10	H31	1.084430
C10	C14	1.476629
C11	H32	1.089259
C11	H34	1.090957
C11	H33	1.090780
C12	H36	1.087147
C12	H37	1.090952
C12	H35	1.091611
C13	C15	1.327531
C13	H38	1.083034
C16	H39	1.095314
C16	C18	1.465381
C16	C17	1.510252
C17	C20	1.388078
C17	C19	1.386860
C19	H40	1.083011
C19	C21	1.384951
C20	H41	1.081918
C20	C22	1.385355
C21	C23	1.390210
C22	H42	1.081636
C22	C23	1.379988
C24	C26	1.386762
C24	C25	1.387897
C25	H43	1.081906
C25	C27	1.383978
C26	H44	1.082560
C26	C28	1.388282
C27	H45	1.081999
C27	C29	1.388169
C28	H46	1.081940
C28	C29	1.385115
C29	H47	1.081376

Total SCF energy

	Value	Units
Total Energy	-2149.91324779	Eh
Nuclear Repulsion	2855.84896258	Eh
Electronic Energy	-5005.76221037	Eh
One Electron Energy	-8624.59188060	Eh
Two Electron Energy	3618.82967023	Eh
Potential Energy	-4293.43683381	Eh
Kinetic Energy	2143.52358602	Eh
Virial Ratio	2.00298092
Dispersion correction	-0.023511261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.65860	-9.57441	-0.91581
y	-22.53205	21.82047	-0.71158
z	-11.33928	10.26961	-1.06967
μ [Debye]			4.01028

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91324779	Eh
Final Single Point Energy	-2149.93675905
Nuclear Repulsion	2855.84896258	Eh
Dispersion correction	-0.023511261	Eh

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