cyflufenamid_CONF144_water

Title:	cyflufenamid_CONF144_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402215
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_CONF144_water
F	2.276953	0.140091	2.309822
F	1.009253	-0.475031	-3.440468
F	0.163148	-1.919700	-2.097600
F	-0.412607	0.145030	-1.954731
F	4.814764	0.161527	1.442612
O	-1.579830	-1.512413	1.470639
O	0.809633	2.415539	0.222843
N	-0.311507	-1.504719	0.963523
N	-0.623801	0.816038	0.976519
C	-1.371078	-3.282358	3.132050
C	-1.259057	-4.755932	3.382048
C	-0.026109	-3.941851	3.148666
C	-1.975062	-2.830182	1.839126
C	0.107553	-0.325154	0.723986
C	1.473820	-0.247017	0.148210
C	1.749832	-0.425711	-1.208369
C	2.526818	-0.045573	1.014978
C	-0.291203	2.096021	0.623153
C	-1.443800	3.067540	0.723528
C	3.061581	-0.403255	-1.658939
C	0.629608	-0.668218	-2.176596
C	-2.348959	2.859994	-0.466663
C	3.833532	-0.027024	0.564013
C	4.109016	-0.203998	-0.772556
C	-1.933348	3.251440	-1.737658
C	-3.578731	2.225487	-0.324447
C	-2.732861	3.009602	-2.844964
C	-4.382033	1.986349	-1.431866
C	-3.959571	2.374589	-2.695173
H	-1.622530	-2.669632	3.991520
H	-1.579989	-5.428017	2.595214
H	-1.458916	-5.116345	4.382465
H	0.490215	-4.064689	2.205247
H	0.624113	-3.743381	3.990714
H	-3.061355	-2.770000	1.922608
H	-1.740462	-3.529964	1.030921
H	-1.564608	0.669010	1.320066
H	-1.038626	4.078645	0.735810
H	-1.996764	2.912128	1.651719
H	3.295257	-0.542020	-2.704479
H	5.132701	-0.187874	-1.120971
H	-0.977926	3.746988	-1.863360
H	-3.910675	1.917035	0.659834
H	-2.397904	3.317359	-3.827001
H	-5.337852	1.494765	-1.305459
H	-4.583360	2.186164	-3.559121

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	1.331737
F2	C21	1.333726
F3	C21	1.337921
F4	C21	1.340451
F5	C23	1.330528
O6	C13	1.424256
O6	N8	1.365968
O7	C18	1.214158
N8	C14	1.274505
N9	C18	1.368885
N9	C14	1.378757
N9	H37	1.012304
C10	C11	1.498822
C10	H30	1.085058
C10	C13	1.496968
C10	C12	1.498048
C11	H32	1.081978
C11	H31	1.083422
C11	C12	1.495779
C12	H34	1.082231
C12	H33	1.082460
C13	H35	1.091157
C13	H36	1.094499
C14	C15	1.484692
C15	C17	1.378648
C15	C16	1.395858
C16	C20	1.387156
C16	C21	1.500392
C17	C23	1.382467
C18	C19	1.510763
C19	H39	1.091540
C19	H38	1.089335
C19	C22	1.509617
C20	H40	1.080284
C20	C24	1.386542
C22	C26	1.391102
C22	C25	1.393338
C23	C24	1.376092
C24	H41	1.081473
C25	H42	1.083605
C25	C27	1.387023
C26	H43	1.083577
C26	C28	1.388833
C27	H44	1.082269
C27	C29	1.389423
C28	C29	1.387497
C28	H45	1.082231
C29	H46	1.082138

Solvation input


CPCM Dielectric	-0.03717757Eh
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	-1531.65875281	Eh
Nuclear Repulsion	2951.04434686	Eh
Electronic Energy	-4482.70309967	Eh
One Electron Energy	-7972.93745526	Eh
Two Electron Energy	3490.23435559	Eh
Potential Energy	-3057.45057301	Eh
Kinetic Energy	1525.79182020	Eh
Virial Ratio	2.00384517
Dispersion correction	-0.023757544	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.89774	26.68123	-1.21651
y	-5.56463	5.27032	-0.29432
z	13.16994	-12.82981	0.34013
μ [Debye]			3.29672

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65875281	Eh
Final Single Point Energy	-1531.68251036
CPCM Dielectric	-0.03717757	Eh
Nuclear Repulsion	2951.04434686	Eh
Dispersion correction	-0.023757544	Eh

Report data

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