cyflufenamid_CONF20_gas

Title:	cyflufenamid_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402417
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_CONF20_gas
F	1.568718	1.424364	-1.921203
F	2.737143	-2.278630	2.554108
F	0.882505	-1.211878	2.326783
F	1.302732	-2.927904	1.098615
F	4.242297	1.544311	-2.106950
O	-1.657063	-1.213057	-0.798298
O	1.065140	1.999588	1.340179
N	-0.293975	-1.265207	-0.769387
N	-0.533577	0.838026	0.217081
C	-2.010079	-3.582181	-0.371641
C	-2.920709	-3.708927	0.807202
C	-3.058865	-4.651773	-0.346860
C	-2.176652	-2.427957	-1.312920
C	0.214037	-0.229339	-0.235290
C	1.695779	-0.170562	-0.212469
C	2.488671	-0.946458	0.632395
C	2.313238	0.665457	-1.120639
C	-0.072195	1.896745	0.953957
C	-1.125034	2.949930	1.282366
C	3.870415	-0.875537	0.540900
C	1.848989	-1.843679	1.654000
C	-2.371980	2.916190	0.446357
C	3.691017	0.733091	-1.210333
C	4.475812	-0.038822	-0.382846
C	-2.359938	3.420430	-0.852526
C	-3.543754	2.341219	0.927697
C	-3.490256	3.349090	-1.649604
C	-4.678100	2.267974	0.131212
C	-4.653197	2.771119	-1.159498
H	-0.985426	-3.904202	-0.228204
H	-3.685985	-2.954939	0.944764
H	-2.505002	-4.083575	1.732789
H	-3.919790	-4.541454	-0.995185
H	-2.739142	-5.677348	-0.220178
H	-3.235842	-2.223389	-1.485558
H	-1.713660	-2.645050	-2.280255
H	-1.514680	0.811277	-0.021984
H	-0.625373	3.916595	1.200612
H	-1.368910	2.829570	2.341543
H	4.495782	-1.465875	1.193850
H	5.552861	0.020898	-0.456856
H	-1.453558	3.866644	-1.244592
H	-3.569994	1.945050	1.935982
H	-3.463824	3.743525	-2.656667
H	-5.581115	1.818308	0.522308
H	-5.535750	2.714647	-1.782593

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	1.330847
F2	C21	1.337234
F3	C21	1.336376
F4	C21	1.335063
F5	C23	1.328875
O6	C13	1.418023
O6	N8	1.364392
O7	C18	1.205519
N8	C14	1.271361
N9	C18	1.369944
N9	C14	1.379433
N9	H37	1.010164
C10	C11	1.494986
C10	C12	1.498197
C10	C13	1.498661
C10	H30	1.083598
C11	H32	1.081612
C11	H31	1.083083
C11	C12	1.496631
C12	H34	1.081700
C12	H33	1.083369
C13	H36	1.094179
C13	H35	1.092490
C14	C15	1.483083
C15	C16	1.394449
C15	C17	1.380201
C16	C21	1.502623
C16	C20	1.386585
C17	C23	1.382351
C18	C19	1.524966
C19	H39	1.093535
C19	H38	1.091231
C19	C22	1.501640
C20	C24	1.385606
C20	H40	1.079781
C22	C25	1.393377
C22	C26	1.391163
C23	C24	1.377130
C24	H41	1.081239
C25	C27	1.384934
C25	H42	1.083673
C26	H43	1.083641
C26	C28	1.387982
C27	H44	1.081875
C27	C29	1.388051
C28	H45	1.081939
C28	C29	1.385535
C29	H46	1.081821

Total SCF energy

	Value	Units
Total Energy	-1531.64783862	Eh
Nuclear Repulsion	2932.88178833	Eh
Electronic Energy	-4464.52962694	Eh
One Electron Energy	-7935.12437374	Eh
Two Electron Energy	3470.59474680	Eh
Potential Energy	-3057.49172582	Eh
Kinetic Energy	1525.84388721	Eh
Virial Ratio	2.00380376
Dispersion correction	-0.023452332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-40.06610	38.98318	-1.08293
y	-2.07804	2.14940	0.07137
z	-3.72646	3.43316	-0.29331
μ [Debye]			2.85752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64783862	Eh
Final Single Point Energy	-1531.67129095
Nuclear Repulsion	2932.88178833	Eh
Dispersion correction	-0.023452332	Eh

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