cyflufenamid_CONF269_water

Title:	cyflufenamid_CONF269_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402170
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_CONF269_water
F	1.973724	1.153117	2.054345
F	0.812268	-1.005862	-2.332626
F	2.681089	-1.812497	-3.017780
F	1.584114	-2.817556	-1.470601
F	4.648421	1.333652	1.974712
O	-1.249713	-1.489626	0.995210
O	1.033595	2.068886	-1.148550
N	0.107404	-1.415490	0.869865
N	-0.397956	0.649057	-0.102375
C	-3.137070	-2.801801	1.609175
C	-3.971426	-1.594859	1.903759
C	-4.012584	-2.225684	0.541168
C	-1.637546	-2.744947	1.532099
C	0.478127	-0.332841	0.306664
C	1.945432	-0.186638	0.135414
C	2.661089	-0.807026	-0.890156
C	2.641383	0.538423	1.079333
C	-0.100356	1.754899	-0.846195
C	-1.292911	2.560061	-1.318246
C	4.042607	-0.698543	-0.940148
C	1.937543	-1.610560	-1.928967
C	-2.581689	2.339195	-0.579935
C	4.019768	0.637584	1.031874
C	4.727536	0.021418	0.025591
C	-2.803207	2.965083	0.645507
C	-3.561001	1.489239	-1.087614
C	-3.979189	2.747328	1.347265
C	-4.739771	1.269870	-0.386388
C	-4.951262	1.898431	0.832306
H	-3.473244	-3.733761	2.050524
H	-3.482798	-0.633346	2.002028
H	-4.830429	-1.718823	2.550614
H	-3.548053	-1.689651	-0.277475
H	-4.898983	-2.778787	0.257996
H	-1.264020	-3.553025	0.895013
H	-1.203601	-2.875025	2.528516
H	-1.374219	0.471519	0.098564
H	-1.417066	2.311958	-2.376823
H	-0.998833	3.610145	-1.281213
H	4.609526	-1.173209	-1.727461
H	5.805543	0.102236	-0.004723
H	-2.047753	3.627669	1.051174
H	-3.400091	0.994895	-2.038397
H	-4.138393	3.241650	2.296734
H	-5.491691	0.606426	-0.793388
H	-5.869473	1.729082	1.379256

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	1.332016
F2	C21	1.339718
F3	C21	1.333849
F4	C21	1.338600
F5	C23	1.329909
O6	N8	1.364908
O6	C13	1.419329
O7	C18	1.214846
N8	C14	1.275445
N9	C18	1.365548
N9	C14	1.378027
N9	H37	1.012416
C10	C13	1.502580
C10	H30	1.084597
C10	C11	1.496542
C10	C12	1.496354
C11	H31	1.083015
C11	H32	1.082439
C11	C12	1.502095
C12	H33	1.083188
C12	H34	1.082503
C13	H35	1.094710
C13	H36	1.094566
C14	C15	1.484482
C15	C17	1.378784
C15	C16	1.396009
C16	C20	1.386672
C16	C21	1.499438
C17	C23	1.382762
C18	C19	1.514366
C19	C22	1.501610
C19	H38	1.094328
C19	H39	1.091114
C20	H40	1.080077
C20	C24	1.385685
C22	C25	1.393741
C22	C26	1.392557
C23	C24	1.375937
C24	H41	1.081457
C25	H42	1.083650
C25	C27	1.386656
C26	H43	1.083631
C26	C28	1.389007
C27	H44	1.082216
C27	C29	1.389509
C28	C29	1.387455
C28	H45	1.082216
C29	H46	1.082102

Solvation input


CPCM Dielectric	-0.03323981Eh
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	-1531.65771882	Eh
Nuclear Repulsion	2952.17938780	Eh
Electronic Energy	-4483.83710662	Eh
One Electron Energy	-7974.44272697	Eh
Two Electron Energy	3490.60562034	Eh
Potential Energy	-3057.44410561	Eh
Kinetic Energy	1525.78638678	Eh
Virial Ratio	2.00384807
Dispersion correction	-0.025765837	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.73074	44.38640	-1.34435
y	1.55473	-1.85840	-0.30367
z	8.84328	-8.72788	0.11540
μ [Debye]			3.51541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65771882	Eh
Final Single Point Energy	-1531.68348466
CPCM Dielectric	-0.03323981	Eh
Nuclear Repulsion	2952.1793878	Eh
Dispersion correction	-0.025765837	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License