cyflufenamid_CONF228_gas

Title:	cyflufenamid_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402410
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_CONF228_gas
F	1.913319	1.112981	1.955958
F	2.715920	-1.711815	-3.154232
F	1.757051	-2.904199	-1.645538
F	0.793322	-1.132643	-2.395563
F	4.594095	1.292505	1.935561
O	-1.323113	-1.474521	0.760819
O	1.094120	2.062512	-1.229742
N	0.042072	-1.438046	0.701592
N	-0.388328	0.657960	-0.227577
C	-3.234381	-2.714719	1.327451
C	-4.106061	-3.164085	2.460334
C	-4.180689	-1.751877	1.974351
C	-1.763733	-2.563777	1.552094
C	0.454752	-0.356952	0.173297
C	1.926230	-0.224425	0.035693
C	2.658476	-0.840337	-0.977103
C	2.601126	0.500418	0.997303
C	-0.037415	1.786181	-0.920438
C	-1.208208	2.677587	-1.319726
C	4.041203	-0.730521	-0.995287
C	1.974870	-1.648158	-2.043379
C	-2.498498	2.449713	-0.587073
C	3.979881	0.601593	0.980964
C	4.705782	-0.013961	-0.014525
C	-3.496278	1.641205	-1.124239
C	-2.700425	3.011816	0.671301
C	-4.667837	1.398532	-0.421603
C	-3.870123	2.773501	1.374169
C	-4.857739	1.965013	0.828989
H	-3.506953	-3.070074	0.339369
H	-3.642157	-3.351147	3.420883
H	-4.925238	-3.833512	2.235022
H	-3.763636	-0.969269	2.595517
H	-5.052132	-1.442887	1.412885
H	-1.224274	-3.471257	1.265851
H	-1.552083	-2.371451	2.611094
H	-1.365030	0.511812	-0.012665
H	-1.348723	2.532533	-2.394670
H	-0.866967	3.707017	-1.201107
H	4.619631	-1.199778	-1.777382
H	5.783509	0.072180	-0.022000
H	-3.355043	1.195016	-2.101699
H	-1.931836	3.640962	1.104427
H	-5.433341	0.768847	-0.855398
H	-4.012502	3.221082	2.348862
H	-5.772142	1.780093	1.376874

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	1.329410
F2	C21	1.336863
F3	C21	1.335426
F4	C21	1.336355
F5	C23	1.328862
O6	N8	1.366956
O6	C13	1.416595
O7	C18	1.205155
N8	C14	1.272071
N9	C18	1.369700
N9	C14	1.378960
N9	H37	1.010689
C10	C12	1.497011
C10	C13	1.495344
C10	H30	1.084840
C10	C11	1.498392
C11	C12	1.495353
C11	H32	1.081642
C11	H31	1.082984
C12	H33	1.082708
C12	H34	1.081726
C13	H36	1.096935
C13	H35	1.093833
C14	C15	1.483828
C15	C16	1.393301
C15	C17	1.380426
C16	C20	1.387200
C16	C21	1.502277
C17	C23	1.382559
C18	C19	1.524727
C19	H39	1.090982
C19	H38	1.093750
C19	C22	1.501185
C20	C24	1.384564
C20	H40	1.080025
C22	C26	1.392925
C22	C25	1.392048
C23	C24	1.377257
C24	H41	1.081190
C25	H42	1.083725
C25	C27	1.387493
C26	H43	1.083583
C26	C28	1.385284
C27	H44	1.081979
C27	C29	1.385981
C28	H45	1.081955
C28	C29	1.387897
C29	H46	1.081899

Total SCF energy

	Value	Units
Total Energy	-1531.64779399	Eh
Nuclear Repulsion	2923.96041212	Eh
Electronic Energy	-4455.60820611	Eh
One Electron Energy	-7917.12811691	Eh
Two Electron Energy	3461.51991080	Eh
Potential Energy	-3057.48848608	Eh
Kinetic Energy	1525.84069209	Eh
Virial Ratio	2.00380584
Dispersion correction	-0.024110943	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.11942	44.84709	-1.27232
y	1.23071	-1.20718	0.02352
z	12.91409	-12.61238	0.30170
μ [Debye]			3.32421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.64779399	Eh
Final Single Point Energy	-1531.67190493
Nuclear Repulsion	2923.96041212	Eh
Dispersion correction	-0.024110943	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License