cyflufenamid_CONF450_water

Title:	cyflufenamid_CONF450_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402120
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_CONF450_water
F	1.515978	0.950072	2.092233
F	0.283559	-1.529420	-2.115194
F	2.144858	-1.676643	-3.173799
F	1.752119	-2.986893	-1.521985
F	3.851402	2.086311	1.456719
O	-0.942308	-2.571059	1.428099
O	-0.226222	1.475830	-0.882437
N	0.287073	-2.120902	1.040761
N	-0.897486	-0.159545	0.546936
C	-2.252029	-4.391836	2.143097
C	-2.506362	-5.406033	3.215698
C	-3.000302	-4.003487	3.382697
C	-0.855348	-3.900418	1.938950
C	0.245223	-0.932535	0.581487
C	1.541197	-0.356068	0.146897
C	2.205927	-0.724287	-1.024888
C	2.128761	0.586737	0.966115
C	-1.078049	0.996650	-0.163621
C	-2.447587	1.606750	0.030626
C	3.427455	-0.148381	-1.341729
C	1.597973	-1.730785	-1.957104
C	-2.571034	2.952407	-0.616086
C	3.338344	1.170671	0.638746
C	3.996335	0.806148	-0.512983
C	-2.084699	4.087870	0.026932
C	-3.151670	3.088357	-1.872485
C	-2.179787	5.335250	-0.572623
C	-3.249968	4.335813	-2.475297
C	-2.764006	5.462538	-1.826779
H	-2.835040	-4.500065	1.234501
H	-1.668807	-5.726560	3.823242
H	-3.227681	-6.185150	3.007234
H	-2.494033	-3.370763	4.101709
H	-4.063063	-3.818647	3.296282
H	-0.319702	-4.532213	1.224735
H	-0.299455	-3.906830	2.882398
H	-1.695329	-0.515792	1.057126
H	-2.654313	1.668511	1.102413
H	-3.184359	0.909799	-0.379689
H	3.954563	-0.423563	-2.243529
H	4.943957	1.262475	-0.765168
H	-1.631997	3.995584	1.007291
H	-3.535180	2.212542	-2.382226
H	-1.800205	6.209543	-0.059660
H	-3.708151	4.426596	-3.451639
H	-2.842712	6.435646	-2.293963

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	1.332538
F2	C21	1.339113
F3	C21	1.335051
F4	C21	1.338244
F5	C23	1.330678
O6	C13	1.426789
O6	N8	1.365302
O7	C18	1.213227
N8	C14	1.274716
N9	C18	1.369044
N9	C14	1.380033
N9	H37	1.011810
C10	H30	1.084971
C10	C11	1.497916
C10	C12	1.499112
C10	C13	1.494619
C11	H32	1.082027
C11	H31	1.083211
C11	C12	1.496329
C12	H34	1.082171
C12	H33	1.083340
C13	H35	1.093702
C13	H36	1.095058
C14	C15	1.483486
C15	C17	1.380301
C15	C16	1.396614
C16	C21	1.500558
C16	C20	1.387151
C17	C23	1.382476
C18	C19	1.511816
C19	H38	1.093287
C19	H39	1.094044
C19	C22	1.498088
C20	H40	1.080190
C20	C24	1.386207
C22	C25	1.392577
C22	C26	1.390740
C23	C24	1.375612
C24	H41	1.081582
C25	H42	1.083771
C25	C27	1.387251
C26	C28	1.388953
C26	H43	1.083498
C27	C29	1.389396
C27	H44	1.082406
C28	C29	1.387892
C28	H45	1.082320
C29	H46	1.082310

Solvation input


CPCM Dielectric	-0.04143233Eh
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	-1531.66115736	Eh
Nuclear Repulsion	2845.55892321	Eh
Electronic Energy	-4377.22008057	Eh
One Electron Energy	-7761.86968978	Eh
Two Electron Energy	3384.64960921	Eh
Potential Energy	-3057.43446788	Eh
Kinetic Energy	1525.77331052	Eh
Virial Ratio	2.00385893
Dispersion correction	-0.021258604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.55429	33.49698	-1.05731
y	-2.34689	1.88965	-0.45724
z	13.82016	-12.93517	0.88499
μ [Debye]			3.69233

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66115736	Eh
Final Single Point Energy	-1531.68241596
CPCM Dielectric	-0.04143233	Eh
Nuclear Repulsion	2845.55892321	Eh
Dispersion correction	-0.021258604	Eh

Report data

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