cyflufenamid_CONF278_gas

Title:	cyflufenamid_CONF278_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402398
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_CONF278_gas
F	1.584727	1.679414	1.434202
F	0.950455	-1.814482	-2.153470
F	2.931070	-2.608661	-2.418079
F	1.761653	-3.202341	-0.721711
F	4.223900	2.144947	1.354968
O	-1.400948	-1.453504	0.905332
O	0.867420	1.653484	-1.797387
N	-0.040844	-1.382192	0.826962
N	-0.530044	0.557892	-0.377663
C	-3.282978	-2.638292	1.665754
C	-4.072491	-3.037053	0.458327
C	-4.000681	-3.952883	1.638695
C	-1.789903	-2.631483	1.591661
C	0.339383	-0.374233	0.151385
C	1.802894	-0.179050	0.026993
C	2.635433	-1.013244	-0.718527
C	2.367029	0.873835	0.719893
C	-0.220798	1.528854	-1.294876
C	-1.391792	2.428694	-1.667570
C	4.002074	-0.776692	-0.746049
C	2.063940	-2.162707	-1.501587
C	-2.423318	2.622495	-0.591894
C	3.727179	1.113189	0.680585
C	4.552180	0.286255	-0.048805
C	-3.665496	2.000543	-0.663126
C	-2.133339	3.411341	0.520009
C	-4.599894	2.161755	0.351518
C	-3.063836	3.576195	1.531911
C	-4.301148	2.950456	1.450623
H	-3.712897	-1.865027	2.293832
H	-3.526213	-3.311541	-0.435503
H	-5.002468	-2.519830	0.263450
H	-3.410946	-4.856740	1.548891
H	-4.879037	-4.065846	2.259732
H	-1.425693	-3.513772	1.052816
H	-1.344249	-2.646421	2.591329
H	-1.482204	0.500536	-0.044188
H	-1.851855	1.999870	-2.563027
H	-0.962727	3.382726	-1.975936
H	4.657230	-1.411764	-1.323366
H	5.615795	0.478660	-0.075168
H	-3.907827	1.384727	-1.521494
H	-1.167468	3.897407	0.594186
H	-5.562130	1.671994	0.278655
H	-2.823523	4.193651	2.387372
H	-5.028377	3.080237	2.241114

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	1.330861
F2	C21	1.336436
F3	C21	1.338188
F4	C21	1.334325
F5	C23	1.328928
O6	C13	1.417733
O6	N8	1.364225
O7	C18	1.205101
N8	C14	1.271597
N9	C18	1.371014
N9	C14	1.380091
N9	H37	1.010497
C10	H30	1.085012
C10	C13	1.494928
C10	C12	1.497992
C10	C11	1.496737
C11	H31	1.082911
C11	H32	1.081829
C11	C12	1.495717
C12	H33	1.082963
C12	H34	1.081645
C13	H35	1.096101
C13	H36	1.094608
C14	C15	1.481700
C15	C16	1.394561
C15	C17	1.380915
C16	C21	1.503680
C16	C20	1.387235
C17	C23	1.381609
C18	C19	1.523102
C19	H39	1.090579
C19	C22	1.502892
C19	H38	1.094254
C20	C24	1.385143
C20	H40	1.079741
C22	C25	1.391008
C22	C26	1.393806
C23	C24	1.377119
C24	H41	1.081199
C25	C27	1.388737
C25	H42	1.083859
C26	C28	1.384539
C26	H43	1.083822
C27	C29	1.385399
C27	H44	1.082161
C28	H45	1.082042
C28	C29	1.388920
C29	H46	1.081934

Total SCF energy

	Value	Units
Total Energy	-1531.64765928	Eh
Nuclear Repulsion	2914.43624360	Eh
Electronic Energy	-4446.08390288	Eh
One Electron Energy	-7898.15098141	Eh
Two Electron Energy	3452.06707853	Eh
Potential Energy	-3057.48370896	Eh
Kinetic Energy	1525.83604967	Eh
Virial Ratio	2.00380880
Dispersion correction	-0.023024158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.31317	43.12626	-1.18691
y	0.41352	-0.26168	0.15184
z	9.55769	-9.08893	0.46876
μ [Debye]			3.26654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64765928	Eh
Final Single Point Energy	-1531.67068344
Nuclear Repulsion	2914.4362436	Eh
Dispersion correction	-0.023024158	Eh

Report data

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