cyflufenamid_CONF185_water

Title:	cyflufenamid_CONF185_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402200
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_CONF185_water
F	0.944582	0.765491	1.724706
F	1.220476	-1.087629	-2.902619
F	3.256948	-1.738227	-3.099423
F	1.852169	-2.949056	-2.025189
F	3.516440	1.112486	2.419533
O	-1.699370	-1.862780	-0.468640
O	0.943313	1.927694	-1.459666
N	-0.353695	-1.778930	-0.182909
N	-0.659309	0.440174	-0.845618
C	-2.632692	-1.690333	1.763086
C	-2.828103	-2.347484	3.095206
C	-1.584142	-1.560685	2.826296
C	-2.390708	-2.556445	0.565775
C	0.114056	-0.623117	-0.450153
C	1.560926	-0.437690	-0.185025
C	2.575711	-0.957655	-0.987592
C	1.907222	0.252008	0.958802
C	-0.222357	1.678853	-1.225579
C	-1.320939	2.710791	-1.357291
C	3.903439	-0.788013	-0.622573
C	2.228522	-1.686042	-2.252281
C	-2.423854	2.557015	-0.346249
C	3.231181	0.430687	1.313399
C	4.234622	-0.093461	0.530635
C	-3.692231	2.130730	-0.725346
C	-2.168037	2.796528	1.003553
C	-4.689131	1.944077	0.225169
C	-3.161204	2.613013	1.952695
C	-4.425433	2.183699	1.565379
H	-3.236362	-0.808130	1.570960
H	-2.744898	-3.426124	3.142372
H	-3.571288	-1.930578	3.761102
H	-0.658981	-2.107638	2.697843
H	-1.471572	-0.599214	3.309524
H	-3.334650	-2.859124	0.109745
H	-1.842743	-3.463825	0.840422
H	-1.658996	0.300483	-0.755916
H	-1.720218	2.630801	-2.373033
H	-0.849856	3.691210	-1.281165
H	4.703743	-1.185926	-1.229565
H	5.268913	0.046011	0.814750
H	-3.900564	1.938254	-1.770997
H	-1.183083	3.127342	1.312108
H	-5.671012	1.611479	-0.084806
H	-2.949558	2.803305	2.996770
H	-5.200462	2.039164	2.306568

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	1.333023
F2	C21	1.340595
F3	C21	1.333429
F4	C21	1.337317
F5	C23	1.330321
O6	C13	1.424477
O6	N8	1.378229
O7	C18	1.214704
N8	C14	1.275192
N9	C18	1.367342
N9	C14	1.372980
N9	H37	1.013378
C10	C12	1.498893
C10	C11	1.498191
C10	C13	1.497418
C10	H30	1.086099
C11	H31	1.082872
C11	H32	1.081458
C11	C12	1.496263
C12	H34	1.081946
C12	H33	1.082396
C13	H36	1.095005
C13	H35	1.091148
C14	C15	1.482602
C15	C16	1.394369
C15	C17	1.379835
C16	C20	1.387400
C16	C21	1.500175
C17	C23	1.382220
C18	C19	1.512986
C19	H39	1.090383
C19	H38	1.094328
C19	C22	1.504086
C20	C24	1.386353
C20	H40	1.080398
C22	C25	1.390760
C22	C26	1.394552
C23	C24	1.376352
C24	H41	1.081634
C25	C27	1.390010
C25	H42	1.083437
C26	C28	1.385976
C26	H43	1.083872
C27	C29	1.386765
C27	H44	1.082033
C28	H45	1.082173
C28	C29	1.390180
C29	H46	1.082091

Solvation input


CPCM Dielectric	-0.03587688Eh
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	-1531.65740473	Eh
Nuclear Repulsion	2993.45471410	Eh
Electronic Energy	-4525.11211883	Eh
One Electron Energy	-8057.05378164	Eh
Two Electron Energy	3531.94166281	Eh
Potential Energy	-3057.45878347	Eh
Kinetic Energy	1525.80137874	Eh
Virial Ratio	2.00383800
Dispersion correction	-0.026594383	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.37092	37.03023	-1.34068
y	5.60777	-5.20668	0.40108
z	18.30183	-17.35403	0.94780
μ [Debye]			4.29604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65740473	Eh
Final Single Point Energy	-1531.68399912
CPCM Dielectric	-0.03587688	Eh
Nuclear Repulsion	2993.4547141	Eh
Dispersion correction	-0.026594383	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License