Cyfluthrin_beta_CONF336_gas

Title:	Cyfluthrin_beta_CONF336_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455418
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_beta_CONF336_gas
Cl	-2.299383	3.449510	2.676080
Cl	-5.045122	4.273921	2.343910
F	3.767708	-2.987270	-2.463272
O	0.169144	0.912007	0.758925
O	0.757515	2.820663	-0.259439
O	2.785987	-3.908808	-0.085410
N	1.448021	-0.165196	3.613298
C	-2.069824	2.588953	-1.571152
C	-2.132550	3.512286	-0.402337
C	-1.533225	2.136423	-0.221622
C	-1.134830	2.917583	-2.709208
C	-3.334349	1.894348	-2.017489
C	-3.406218	3.847975	0.271239
C	-0.090888	2.032256	0.062244
C	-3.562286	3.853895	1.588472
C	1.521362	0.667078	1.139049
C	2.159357	-0.332132	0.206210
C	1.473780	0.198819	2.524696
C	2.161155	-1.693274	0.486779
C	2.705379	0.124197	-0.987552
C	2.713155	-2.593416	-0.408237
C	3.245681	-0.771101	-1.896979
C	3.246816	-2.118360	-1.601358
C	2.050451	-4.818595	-0.794281
C	2.439692	-6.145338	-0.671692
C	0.951306	-4.473359	-1.566036
C	1.724998	-7.129086	-1.331598
C	0.249080	-5.472228	-2.226480
C	0.628413	-6.799357	-2.116569
H	-1.400272	4.316162	-0.411640
H	-2.146003	1.407243	0.294762
H	-1.661385	3.522398	-3.449170
H	-0.256975	3.473251	-2.390913
H	-0.796497	2.008366	-3.208800
H	-3.895327	2.526715	-2.708219
H	-3.095943	0.967370	-2.540186
H	-3.993632	1.644388	-1.185997
H	-4.255811	4.135560	-0.337036
H	2.091696	1.600505	1.123013
H	1.753044	-2.076680	1.414219
H	2.710786	1.182260	-1.213654
H	3.678375	-0.427520	-2.826831
H	3.298082	-6.393946	-0.062058
H	0.629577	-3.443726	-1.652341
H	2.031694	-8.161843	-1.234333
H	-0.606766	-5.201633	-2.830291
H	0.075757	-7.570586	-2.635063

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	1.715034
Cl2	C15	1.716366
F3	C23	1.330124
O4	C14	1.344596
O4	C16	1.425825
O5	C14	1.202020
O6	C21	1.356384
O6	C24	1.367927
N7	C18	1.148140
C8	C9	1.490841
C8	C11	1.509100
C8	C12	1.510204
C8	C10	1.521168
C9	C13	1.479399
C9	H30	1.087444
C9	C10	1.511571
C10	C14	1.473692
C10	H31	1.083445
C11	H33	1.086604
C11	H32	1.091149
C11	H34	1.091209
C12	H35	1.091647
C12	H37	1.090189
C12	H36	1.090568
C13	C15	1.326460
C13	H38	1.083749
C16	C17	1.508525
C16	H39	1.093995
C16	C18	1.463403
C17	C19	1.389759
C17	C20	1.389764
C19	H40	1.083374
C19	C21	1.384201
C20	H41	1.081965
C20	C22	1.385836
C21	C23	1.390687
C22	H42	1.081618
C22	C23	1.379311
C24	C25	1.388086
C24	C26	1.386692
C25	H43	1.081801
C25	C27	1.383482
C26	H44	1.082175
C26	C28	1.388181
C27	C29	1.388308
C27	H45	1.081716
C28	C29	1.384646
C28	H46	1.081796
C29	H47	1.081230

Total SCF energy

	Value	Units
Total Energy	-2149.91249655	Eh
Nuclear Repulsion	2897.88306998	Eh
Electronic Energy	-5047.79556653	Eh
One Electron Energy	-8708.92715628	Eh
Two Electron Energy	3661.13158975	Eh
Potential Energy	-4293.44985697	Eh
Kinetic Energy	2143.53736042	Eh
Virial Ratio	2.00297412
Dispersion correction	-0.024247191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.79241	-1.50991	-0.71750
y	-13.14995	13.45483	0.30487
z	-28.41772	26.40102	-2.01670
μ [Debye]			5.49571

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91249655	Eh
Final Single Point Energy	-2149.93674374
Nuclear Repulsion	2897.88306998	Eh
Dispersion correction	-0.024247191	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License