cyflufenamid_CONF266_water

Title:	cyflufenamid_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402171
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H17F5N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
cyflufenamid_CONF266_water
F	1.625567	1.371624	1.799926
F	1.037473	-1.312403	-2.415334
F	2.995464	-2.118333	-2.774673
F	1.742612	-2.988112	-1.266901
F	4.275636	1.758388	1.902017
O	-1.379114	-1.495879	0.802624
O	0.967819	1.873896	-1.538713
N	-0.016577	-1.425608	0.743184
N	-0.477954	0.585155	-0.350728
C	-3.288164	-2.631576	1.575829
C	-4.109006	-3.004743	0.379247
C	-4.044322	-3.924207	1.557575
C	-1.798014	-2.678883	1.481172
C	0.381140	-0.375755	0.137889
C	1.851060	-0.186921	0.069641
C	2.692683	-0.877644	-0.803593
C	2.415721	0.695442	0.967530
C	-0.161020	1.644397	-1.151421
C	-1.340810	2.497302	-1.570812
C	4.064492	-0.677332	-0.750146
C	2.118236	-1.826114	-1.813373
C	-2.473523	2.561564	-0.584978
C	3.782613	0.896450	1.016047
C	4.614589	0.209578	0.162212
C	-2.419519	3.456308	0.481652
C	-3.574922	1.716517	-0.698558
C	-3.444227	3.505351	1.414512
C	-4.599339	1.759471	0.238897
C	-4.536747	2.655176	1.296341
H	-3.684698	-1.849393	2.214422
H	-3.585251	-3.297677	-0.522610
H	-5.026213	-2.457480	0.204933
H	-3.477137	-4.841302	1.456771
H	-4.914519	-4.007523	2.194879
H	-1.472857	-3.563153	0.923382
H	-1.342553	-2.716365	2.474819
H	-1.452923	0.462306	-0.106683
H	-1.690288	2.089753	-2.524660
H	-0.952677	3.494219	-1.780353
H	4.729958	-1.203473	-1.418785
H	5.683816	0.367235	0.203282
H	-1.569295	4.120923	0.579376
H	-3.632239	1.019453	-1.526630
H	-3.391487	4.209320	2.234865
H	-5.447500	1.094779	0.138348
H	-5.335769	2.693012	2.025226

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	1.332084
F2	C21	1.339517
F3	C21	1.333799
F4	C21	1.337896
F5	C23	1.330771
O6	N8	1.365642
O6	C13	1.426676
O7	C18	1.215295
N8	C14	1.275442
N9	C18	1.365119
N9	C14	1.378455
N9	H37	1.012529
C10	H30	1.084827
C10	C13	1.493903
C10	C12	1.497666
C10	C11	1.498280
C11	H31	1.083271
C11	H32	1.082197
C11	C12	1.496013
C12	H33	1.083016
C12	H34	1.081823
C13	H35	1.094893
C13	H36	1.093702
C14	C15	1.483570
C15	C16	1.395695
C15	C17	1.379714
C16	C20	1.387387
C16	C21	1.499747
C17	C23	1.382444
C18	C19	1.515005
C19	H39	1.090137
C19	C22	1.503009
C19	H38	1.094558
C20	C24	1.386223
C20	H40	1.080161
C22	C25	1.393263
C22	C26	1.392869
C23	C24	1.375868
C24	H41	1.081568
C25	C27	1.386600
C25	H42	1.083579
C26	H43	1.083922
C26	C28	1.389279
C27	H44	1.082281
C27	C29	1.389375
C28	H45	1.082267
C28	C29	1.387225
C29	H46	1.082193

Solvation input


CPCM Dielectric	-0.03477087Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1531.66049327	Eh
Nuclear Repulsion	2910.08411220	Eh
Electronic Energy	-4441.74460547	Eh
One Electron Energy	-7890.45171753	Eh
Two Electron Energy	3448.70711207	Eh
Potential Energy	-3057.44363589	Eh
Kinetic Energy	1525.78314262	Eh
Virial Ratio	2.00385202
Dispersion correction	-0.023089877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.26371	43.86985	-1.39386
y	-0.85692	0.73989	-0.11703
z	9.19572	-8.74526	0.45046
μ [Debye]			3.73520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66049327	Eh
Final Single Point Energy	-1531.68358314
CPCM Dielectric	-0.03477087	Eh
Nuclear Repulsion	2910.0841122	Eh
Dispersion correction	-0.023089877	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License