cyflufenamid_CONF299_water

Title:	cyflufenamid_CONF299_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402160
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_CONF299_water
F	0.949074	1.359188	1.573020
F	1.424526	-1.509578	-2.514483
F	3.526222	-1.942310	-2.589929
F	2.261644	-3.041605	-1.252801
F	3.462373	2.055823	2.149245
O	-1.395863	-1.998333	0.150028
O	0.774748	1.683108	-1.825555
N	-0.068157	-1.723123	0.312959
N	-0.649283	0.278365	-0.751665
C	-3.204149	-3.424291	0.633923
C	-4.083469	-3.949319	1.727144
C	-4.284103	-2.559690	1.210893
C	-1.778313	-3.113885	0.952740
C	0.254067	-0.596163	-0.189807
C	1.673165	-0.203498	-0.018016
C	2.738678	-0.798282	-0.695265
C	1.952404	0.762825	0.927833
C	-0.353420	1.399892	-1.476689
C	-1.561269	2.245086	-1.814124
C	4.043528	-0.437240	-0.392012
C	2.486370	-1.824384	-1.760980
C	-2.379309	2.583789	-0.595275
C	3.253244	1.124549	1.222491
C	4.306726	0.522601	0.572462
C	-1.860028	3.441195	0.373985
C	-3.639459	2.028519	-0.398396
C	-2.590018	3.738499	1.514702
C	-4.370739	2.322755	0.746039
C	-3.847975	3.178449	1.704489
H	-3.378414	-3.825526	-0.358840
H	-3.651175	-4.069372	2.712833
H	-4.811974	-4.705042	1.466115
H	-3.984725	-1.733679	1.844664
H	-5.153497	-2.359676	0.598690
H	-1.129500	-3.966250	0.732641
H	-1.665473	-2.865676	2.013195
H	-1.625833	0.078440	-0.574023
H	-2.170802	1.697502	-2.538461
H	-1.202566	3.147704	-2.307895
H	4.879316	-0.893039	-0.903112
H	5.323699	0.803549	0.810080
H	-0.879449	3.881182	0.232263
H	-4.052121	1.360240	-1.144992
H	-2.176997	4.408030	2.258222
H	-5.349752	1.882893	0.885309
H	-4.417001	3.410356	2.595355

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	1.333636
F2	C21	1.339546
F3	C21	1.335049
F4	C21	1.338049
F5	C23	1.330368
O6	N8	1.365683
O6	C13	1.426559
O7	C18	1.214365
N8	C14	1.275398
N9	C18	1.367851
N9	C14	1.377144
N9	H37	1.012510
C10	C12	1.498910
C10	C13	1.493655
C10	H30	1.084867
C10	C11	1.497995
C11	C12	1.495940
C11	H32	1.081653
C11	H31	1.082993
C12	H33	1.083322
C12	H34	1.081963
C13	H36	1.094945
C13	H35	1.093585
C14	C15	1.482409
C15	C16	1.395619
C15	C17	1.380719
C16	C20	1.387425
C16	C21	1.500764
C17	C23	1.381974
C18	C19	1.512321
C19	H38	1.093637
C19	C22	1.506487
C19	H39	1.089586
C20	H40	1.080517
C20	C24	1.385921
C22	C26	1.391066
C22	C25	1.394368
C23	C24	1.376482
C24	H41	1.081493
C25	C27	1.386546
C25	H42	1.084071
C26	H43	1.083648
C26	C28	1.389632
C27	C29	1.390011
C27	H44	1.082442
C28	C29	1.387127
C28	H45	1.082285
C29	H46	1.082226

Solvation input


CPCM Dielectric	-0.03642531Eh
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	-1531.66015892	Eh
Nuclear Repulsion	2915.11748150	Eh
Electronic Energy	-4446.77764042	Eh
One Electron Energy	-7900.59099514	Eh
Two Electron Energy	3453.81335472	Eh
Potential Energy	-3057.43977194	Eh
Kinetic Energy	1525.77961301	Eh
Virial Ratio	2.00385413
Dispersion correction	-0.023160745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.20419	42.79562	-1.40857
y	-0.39668	0.34216	-0.05452
z	10.87229	-10.18081	0.69148
μ [Debye]			3.99084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66015892	Eh
Final Single Point Energy	-1531.68331967
CPCM Dielectric	-0.03642531	Eh
Nuclear Repulsion	2915.1174815	Eh
Dispersion correction	-0.023160745	Eh

Report data

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