cyflufenamid_CONF62_gas

Title:	cyflufenamid_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402369
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF62_gas
F	2.360174	0.821882	2.286380
F	1.635916	-1.518002	-3.100628
F	0.696356	-2.549854	-1.468208
F	0.060984	-0.565179	-1.993067
F	4.966584	0.659458	1.673225
O	-1.447908	-0.790035	1.727406
O	1.227883	2.289297	-0.684473
N	-0.169792	-1.060399	1.318224
N	-0.351838	1.091543	0.434787
C	-2.649349	-2.752406	0.945258
C	-1.771163	-3.733116	0.236003
C	-2.879017	-4.225172	1.110186
C	-2.119792	-1.975651	2.112106
C	0.338593	-0.073727	0.697697
C	1.755656	-0.212019	0.276601
C	2.153902	-0.792713	-0.926543
C	2.723397	0.261126	1.138434
C	0.094113	2.162626	-0.295426
C	-0.962879	3.230494	-0.553755
C	3.501475	-0.880791	-1.239312
C	1.134078	-1.354462	-1.873525
C	-2.389387	2.767847	-0.473778
C	4.067382	0.178702	0.820825
C	4.461899	-0.392214	-0.368124
C	-3.181669	3.062211	0.631043
C	-2.930009	1.990445	-1.496557
C	-4.484506	2.590504	0.716005
C	-4.230182	1.520577	-1.415591
C	-5.011164	1.818352	-0.306803
H	-3.370500	-2.215501	0.337105
H	-0.754014	-3.843116	0.586809
H	-1.881361	-3.828132	-0.835604
H	-2.615563	-4.679362	2.057925
H	-3.753945	-4.661252	0.647201
H	-1.454964	-2.596304	2.722154
H	-2.938948	-1.635144	2.748902
H	-1.326859	1.070567	0.699876
H	-0.741199	3.647429	-1.537351
H	-0.780611	4.037502	0.161807
H	3.822757	-1.326119	-2.169141
H	5.513853	-0.451435	-0.610778
H	-2.776301	3.665819	1.434610
H	-2.323249	1.747284	-2.361037
H	-5.087021	2.828389	1.582631
H	-4.635508	0.919029	-2.218501
H	-6.026487	1.450173	-0.242510

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C17	1.328216
F2	C21	1.335803
F3	C21	1.335981
F4	C21	1.337456
F5	C23	1.329013
O6	C13	1.416018
O6	N8	1.368980
O7	C18	1.205337
N8	C14	1.271625
N9	C14	1.379736
N9	C18	1.370876
N9	H37	1.010633
C10	C12	1.499663
C10	C11	1.495341
C10	H30	1.085438
C10	C13	1.498437
C11	C12	1.494542
C11	H32	1.081440
C11	H31	1.081553
C12	H33	1.083469
C12	H34	1.081675
C13	H35	1.095155
C13	H36	1.092003
C14	C15	1.484761
C15	C17	1.379545
C15	C16	1.394045
C16	C20	1.386194
C16	C21	1.500792
C17	C23	1.383461
C18	C19	1.524568
C19	H39	1.093852
C19	H38	1.091072
C19	C22	1.501787
C20	C24	1.385673
C20	H40	1.079871
C22	C26	1.393809
C22	C25	1.391039
C23	C24	1.376658
C24	H41	1.081201
C25	H42	1.083691
C25	C27	1.388204
C26	H43	1.083795
C26	C28	1.384840
C27	H44	1.081968
C27	C29	1.385541
C28	H45	1.082041
C28	C29	1.388529
C29	H46	1.081929

Total SCF energy

	Value	Units
Total Energy	-1531.64700125	Eh
Nuclear Repulsion	2971.33556177	Eh
Electronic Energy	-4502.98256302	Eh
One Electron Energy	-8011.96493204	Eh
Two Electron Energy	3508.98236901	Eh
Potential Energy	-3057.49288870	Eh
Kinetic Energy	1525.84588745	Eh
Virial Ratio	2.00380190
Dispersion correction	-0.024836799	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.04597	36.87991	-1.16606
y	-2.48082	2.50133	0.02051
z	5.48471	-5.57701	-0.09230
μ [Debye]			2.97362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64700125	Eh
Final Single Point Energy	-1531.67183805
Nuclear Repulsion	2971.33556177	Eh
Dispersion correction	-0.024836799	Eh

Report data

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