Cyfluthrin_CONF197_gas

Title:	Cyfluthrin_CONF197_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454922
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_CONF197_gas
Cl	-2.223297	-0.492553	0.175128
Cl	-5.099197	-0.278302	0.133456
F	3.211999	-3.176493	-1.248027
O	0.991681	2.263093	0.919516
O	0.687567	2.372140	-1.290799
O	2.231878	-2.818312	1.266223
N	3.590158	3.946098	-0.536026
C	-1.962832	3.813010	-0.349202
C	-2.234682	2.446372	-0.884919
C	-1.183492	2.617146	0.180913
C	-2.944386	4.415986	0.627313
C	-1.300069	4.832059	-1.242370
C	-3.500778	1.739757	-0.591881
C	0.229985	2.403833	-0.183501
C	-3.590341	0.491494	-0.153632
C	2.373975	2.002825	0.720992
C	2.632028	0.630989	0.142761
C	3.029396	3.086627	-0.020307
C	2.299218	-0.465847	0.931063
C	3.160750	0.428232	-1.122642
C	2.500519	-1.752648	0.468504
C	3.367747	-0.859097	-1.595380
C	3.033272	-1.936273	-0.802392
C	1.084675	-3.532927	1.061914
C	0.936551	-4.676118	1.837314
C	0.096065	-3.155589	0.164824
C	-0.210165	-5.440035	1.713181
C	-1.048801	-3.933884	0.053691
C	-1.210183	-5.074535	0.821850
H	-1.831914	2.253657	-1.876660
H	-1.442984	2.311600	1.187855
H	-3.749691	4.927468	0.096534
H	-3.398298	3.670499	1.280787
H	-2.447970	5.153181	1.259584
H	-0.631760	4.386122	-1.974865
H	-2.062504	5.391672	-1.786802
H	-0.723776	5.548141	-0.654178
H	-4.429594	2.265604	-0.781212
H	2.787616	2.038620	1.732335
H	1.882543	-0.335225	1.922885
H	3.413105	1.269916	-1.752670
H	3.780915	-1.027463	-2.580598
H	1.719885	-4.956183	2.529247
H	0.200512	-2.267907	-0.445773
H	-0.320910	-6.330047	2.318621
H	-1.820374	-3.633763	-0.642600
H	-2.105540	-5.673476	0.729084

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	1.716170
Cl2	C15	1.718037
F3	C23	1.329917
O4	C16	1.420524
O4	C14	1.347826
O5	C14	1.198539
O6	C21	1.358000
O6	C24	1.366928
N7	C18	1.148525
C8	C11	1.510169
C8	C10	1.522657
C8	C12	1.508464
C8	C9	1.492848
C9	C10	1.506706
C9	C13	1.479248
C9	H30	1.087617
C10	H31	1.083802
C10	C14	1.475201
C11	H34	1.090712
C11	H32	1.091722
C11	H33	1.090328
C12	H37	1.091264
C12	H35	1.087219
C12	H36	1.091275
C13	H38	1.084002
C13	C15	1.325988
C16	C18	1.467558
C16	H39	1.093250
C16	C17	1.510919
C17	C19	1.391126
C17	C20	1.386327
C19	H40	1.083693
C19	C21	1.382150
C20	H41	1.081226
C20	C22	1.386919
C21	C23	1.390223
C22	H42	1.081531
C22	C23	1.378772
C24	C26	1.387265
C24	C25	1.389270
C25	C27	1.383451
C25	H43	1.082044
C26	H44	1.082459
C26	C28	1.388817
C27	C29	1.388559
C27	H45	1.082101
C28	C29	1.384629
C28	H46	1.081766
C29	H47	1.081203

Total SCF energy

	Value	Units
Total Energy	-2149.90981652	Eh
Nuclear Repulsion	3062.23940545	Eh
Electronic Energy	-5212.14922197	Eh
One Electron Energy	-9037.96387184	Eh
Two Electron Energy	3825.81464988	Eh
Potential Energy	-4293.44776509	Eh
Kinetic Energy	2143.53794857	Eh
Virial Ratio	2.00297259
Dispersion correction	-0.026950332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.63205	1.41413	-1.21792
y	18.43761	-18.30943	0.12819
z	0.78948	-0.17553	0.61395
μ [Debye]			3.48206

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.90981652	Eh
Final Single Point Energy	-2149.93676685
Nuclear Repulsion	3062.23940545	Eh
Dispersion correction	-0.026950332	Eh

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