Cyfluthrin_beta_CONF142_gas

Title:	Cyfluthrin_beta_CONF142_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455355
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_CONF142_gas
Cl	-4.950472	2.634517	-1.285122
Cl	-5.323127	4.822172	0.556980
F	3.833416	-3.727178	0.827229
O	1.262855	1.954559	0.562527
O	-0.028939	0.940464	-0.956814
O	2.803698	-3.052624	-1.615604
N	4.275119	3.285627	0.534367
C	-2.034539	0.925694	1.477275
C	-2.432648	1.953058	0.458444
C	-1.014875	1.935846	0.984628
C	-1.959452	-0.515522	1.035764
C	-2.483129	1.085085	2.910427
C	-3.299871	3.092891	0.789851
C	0.079769	1.543328	0.075527
C	-4.378597	3.458813	0.108143
C	2.420328	1.592673	-0.186654
C	2.832175	0.167711	0.084381
C	3.454865	2.544169	0.223883
C	2.622727	-0.804256	-0.885357
C	3.363151	-0.189642	1.316882
C	2.960566	-2.123642	-0.640178
C	3.699946	-1.508101	1.574352
C	3.502695	-2.460162	0.595529
C	1.952903	-4.103589	-1.396642
C	0.862759	-4.021401	-0.542626
C	2.207570	-5.265723	-2.109734
C	0.034983	-5.125143	-0.395329
C	1.367962	-6.355855	-1.956924
C	0.281421	-6.294895	-1.095610
H	-2.539997	1.567102	-0.549096
H	-0.745632	2.702681	1.702452
H	-2.927128	-0.994934	1.190936
H	-1.700131	-0.628161	-0.013965
H	-1.221951	-1.061915	1.627468
H	-1.839458	0.507494	3.575160
H	-2.460232	2.118524	3.253664
H	-3.503743	0.719767	3.033253
H	-3.047888	3.697588	1.652378
H	2.242981	1.731085	-1.257850
H	2.188842	-0.548529	-1.843151
H	3.533394	0.558699	2.080382
H	4.128252	-1.800133	2.523577
H	0.647232	-3.109043	-0.000808
H	3.061400	-5.309483	-2.772734
H	-0.813608	-5.061807	0.272957
H	1.570840	-7.262656	-2.511045
H	-0.368098	-7.150844	-0.974257

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	1.716884
Cl2	C15	1.718237
F3	C23	1.329809
O4	C16	1.425474
O4	C14	1.343865
O5	C14	1.200413
O6	C24	1.369790
O6	C21	1.356124
N7	C18	1.148467
C8	C12	1.510153
C8	C11	1.509196
C8	C10	1.517505
C8	C9	1.500661
C9	H30	1.084261
C9	C10	1.512364
C9	C13	1.470077
C10	H31	1.084343
C10	C14	1.476069
C11	H34	1.092047
C11	H32	1.091014
C11	H33	1.087137
C12	H36	1.089189
C12	H37	1.090961
C12	H35	1.090777
C13	H38	1.083101
C13	C15	1.327507
C16	C18	1.464292
C16	C17	1.507844
C16	H39	1.094564
C17	C19	1.388877
C17	C20	1.388775
C19	H40	1.082138
C19	C21	1.383845
C20	H41	1.082557
C20	C22	1.384939
C21	C23	1.390727
C22	H42	1.081553
C22	C23	1.379646
C24	C25	1.387268
C24	C26	1.387051
C25	H43	1.082781
C25	C27	1.387500
C26	H44	1.081901
C26	C28	1.384442
C27	C29	1.385440
C27	H45	1.082000
C28	C29	1.387858
C28	H46	1.081895
C29	H47	1.081319

Total SCF energy

	Value	Units
Total Energy	-2149.91385823	Eh
Nuclear Repulsion	2900.72482073	Eh
Electronic Energy	-5050.63867895	Eh
One Electron Energy	-8714.37322086	Eh
Two Electron Energy	3663.73454191	Eh
Potential Energy	-4293.44994619	Eh
Kinetic Energy	2143.53608797	Eh
Virial Ratio	2.00297535
Dispersion correction	-0.024318821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.82507	-7.65865	-0.83358
y	-23.80156	22.83273	-0.96882
z	10.32690	-9.48569	0.84121
μ [Debye]			3.88912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91385823	Eh
Final Single Point Energy	-2149.93817705
Nuclear Repulsion	2900.72482073	Eh
Dispersion correction	-0.024318821	Eh

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