cyflufenamid_CONF39_water

Title:	cyflufenamid_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402132
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_CONF39_water
F	2.620725	-0.271336	-2.267014
F	1.168864	0.241875	3.443058
F	-0.207725	0.516882	1.817971
F	0.375884	-1.465993	2.411769
F	5.121296	-0.076101	-1.347370
O	-1.230604	-1.718866	-1.385867
O	1.156918	2.344722	-0.781115
N	-0.019801	-1.630610	-0.756712
N	-0.287246	0.643470	-1.221227
C	-2.353744	-3.295875	0.094404
C	-2.536212	-4.725443	0.506837
C	-1.495957	-3.882005	1.173073
C	-1.785001	-3.024363	-1.263208
C	0.406449	-0.430121	-0.710053
C	1.746624	-0.251407	-0.099422
C	1.978487	-0.170165	1.273772
C	2.827697	-0.214566	-0.953018
C	0.074477	1.961827	-1.176107
C	-0.994997	2.898354	-1.692776
C	3.276667	-0.065449	1.753105
C	0.830507	-0.218108	2.237566
C	-2.318190	2.670249	-1.010217
C	4.118872	-0.106891	-0.474199
C	4.352758	-0.035064	0.879945
C	-3.380965	2.072298	-1.679770
C	-2.474325	3.015661	0.331317
C	-4.578124	1.818809	-1.021370
C	-3.669231	2.767131	0.988436
C	-4.724383	2.163776	0.313983
H	-3.127877	-2.604207	0.410022
H	-2.204029	-5.495615	-0.179000
H	-3.428376	-4.980932	1.062656
H	-0.457993	-4.083520	0.942010
H	-1.674666	-3.562288	2.191061
H	-2.570743	-3.048487	-2.019741
H	-1.037516	-3.776839	-1.533341
H	-1.207624	0.431786	-1.585410
H	-1.093006	2.744912	-2.770785
H	-0.643361	3.917618	-1.538576
H	3.475393	-0.006289	2.813134
H	5.364351	0.046769	1.253413
H	-3.270791	1.800630	-2.723138
H	-1.654332	3.483201	0.863863
H	-5.395481	1.351469	-1.554974
H	-3.777872	3.042314	2.029452
H	-5.655806	1.966031	0.828056

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	1.331407
F2	C21	1.333897
F3	C21	1.339476
F4	C21	1.339495
F5	C23	1.329748
O6	C13	1.423630
O6	N8	1.367358
O7	C18	1.214210
N8	C14	1.274771
N9	C18	1.367825
N9	C14	1.376630
N9	H37	1.012193
C10	C11	1.499020
C10	C12	1.497623
C10	H30	1.085035
C10	C13	1.496762
C11	C12	1.495790
C11	H32	1.081742
C11	H31	1.083459
C12	H34	1.081876
C12	H33	1.082297
C13	H36	1.094498
C13	H35	1.091015
C14	C15	1.483536
C15	C16	1.394999
C15	C17	1.377934
C16	C20	1.387803
C16	C21	1.499685
C17	C23	1.381302
C18	C19	1.512549
C19	H39	1.089185
C19	H38	1.093277
C19	C22	1.506240
C20	C24	1.386111
C20	H40	1.080117
C22	C25	1.391164
C22	C26	1.394059
C23	C24	1.376070
C24	H41	1.081432
C25	H42	1.083771
C25	C27	1.389582
C26	C28	1.386136
C26	H43	1.083784
C27	H44	1.082226
C27	C29	1.386925
C28	C29	1.390061
C28	H45	1.082240
C29	H46	1.082092

Solvation input


CPCM Dielectric	-0.03517490Eh
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	-1531.65928669	Eh
Nuclear Repulsion	2965.22188395	Eh
Electronic Energy	-4496.88117063	Eh
One Electron Energy	-8001.06215652	Eh
Two Electron Energy	3504.18098589	Eh
Potential Energy	-3057.46929578	Eh
Kinetic Energy	1525.81000909	Eh
Virial Ratio	2.00383356
Dispersion correction	-0.024231484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.29437	33.96207	-1.33230
y	-7.32500	7.07929	-0.24571
z	-5.41015	5.27180	-0.13835
μ [Debye]			3.46145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65928669	Eh
Final Single Point Energy	-1531.68351817
CPCM Dielectric	-0.0351749	Eh
Nuclear Repulsion	2965.22188395	Eh
Dispersion correction	-0.024231484	Eh

Report data

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