cyflufenamid_CONF210_water

Title:	cyflufenamid_CONF210_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402191
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_CONF210_water
F	2.469740	0.901632	2.248686
F	0.423954	-0.510301	-2.137663
F	2.062417	-1.428046	-3.178342
F	1.078873	-2.481415	-1.586954
F	5.102588	0.863287	1.745280
O	-1.209031	-1.135475	1.389300
O	1.208605	2.327944	-0.748207
N	0.122422	-1.222938	1.095813
N	-0.216273	0.978448	0.402056
C	-3.194947	-2.239053	1.994282
C	-4.044915	-2.302610	0.761235
C	-4.053151	-3.438935	1.734639
C	-1.713691	-2.384202	1.858017
C	0.565764	-0.140180	0.588134
C	1.999470	-0.143823	0.210114
C	2.474460	-0.687209	-0.984603
C	2.908288	0.373497	1.107842
C	0.096131	2.096897	-0.317960
C	-1.055841	3.063061	-0.505134
C	3.835623	-0.702315	-1.248115
C	1.512173	-1.275987	-1.973536
C	-2.418923	2.429608	-0.503072
C	4.265763	0.356640	0.843320
C	4.736815	-0.178678	-0.333178
C	-3.295488	2.617899	0.560908
C	-2.804064	1.597784	-1.554841
C	-4.536009	1.991475	0.575332
C	-4.040037	0.970305	-1.541401
C	-4.909707	1.165494	-0.474203
H	-3.526032	-1.570232	2.781392
H	-3.546789	-2.449058	-0.189670
H	-4.916101	-1.662357	0.713548
H	-3.562070	-4.360521	1.446850
H	-4.928008	-3.576963	2.355852
H	-1.470426	-3.175141	1.141942
H	-1.248703	-2.637425	2.815501
H	-1.179949	0.878346	0.695798
H	-0.872177	3.594418	-1.439902
H	-0.979787	3.805207	0.295249
H	4.220644	-1.118349	-2.167559
H	5.799122	-0.189317	-0.535993
H	-3.004186	3.255665	1.386790
H	-2.126725	1.435905	-2.385663
H	-5.207253	2.147553	1.409675
H	-4.326352	0.326572	-2.362933
H	-5.875034	0.676416	-0.464340

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	1.331456
F2	C21	1.340684
F3	C21	1.333210
F4	C21	1.338003
F5	C23	1.330601
O6	C13	1.426077
O6	N8	1.366218
O7	C18	1.214946
N8	C14	1.275404
N9	H37	1.012411
N9	C14	1.377511
N9	C18	1.366363
C10	C12	1.497880
C10	C13	1.494575
C10	H30	1.084657
C10	C11	1.498963
C11	C12	1.496268
C11	H32	1.082203
C11	H31	1.083419
C12	H34	1.081819
C12	H33	1.083191
C13	H36	1.094126
C13	H35	1.094315
C14	C15	1.482709
C15	C16	1.395791
C15	C17	1.378218
C16	C20	1.386518
C16	C21	1.500215
C17	C23	1.383110
C18	C19	1.515106
C19	H38	1.090809
C19	H39	1.094156
C19	C22	1.503083
C20	C24	1.386886
C20	H40	1.080140
C22	C26	1.395164
C22	C25	1.391357
C23	C24	1.375719
C24	H41	1.081547
C25	C27	1.389787
C25	H42	1.083367
C26	H43	1.084093
C26	C28	1.386196
C27	C29	1.386874
C27	H44	1.082154
C28	C29	1.390445
C28	H45	1.082258
C29	H46	1.082197

Solvation input


CPCM Dielectric	-0.03473801Eh
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	-1531.65989623	Eh
Nuclear Repulsion	2953.60827103	Eh
Electronic Energy	-4485.26816726	Eh
One Electron Energy	-7977.55909590	Eh
Two Electron Energy	3492.29092864	Eh
Potential Energy	-3057.45379593	Eh
Kinetic Energy	1525.79389970	Eh
Virial Ratio	2.00384455
Dispersion correction	-0.024982175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.04579	43.64409	-1.40169
y	-1.81993	1.61036	-0.20957
z	8.11498	-7.89376	0.22122
μ [Debye]			3.64604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65989623	Eh
Final Single Point Energy	-1531.6848784
CPCM Dielectric	-0.03473801	Eh
Nuclear Repulsion	2953.60827103	Eh
Dispersion correction	-0.024982175	Eh

Report data

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