cyflufenamid_CONF16_water

Title:	cyflufenamid_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402210
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_CONF16_water
F	1.243934	1.058597	-2.249966
F	0.953478	-1.069182	2.299325
F	1.515957	-2.888591	1.298231
F	2.912939	-1.895835	2.592889
F	3.876459	1.242636	-2.687701
O	-1.780785	-1.398820	-0.567152
O	1.060581	1.951584	1.212914
N	-0.417981	-1.400770	-0.672004
N	-0.614471	0.723310	0.292155
C	-1.979021	-3.748501	0.031174
C	-2.800667	-3.876165	1.276020
C	-2.942129	-4.884672	0.178370
C	-2.300774	-2.667855	-0.954789
C	0.108747	-0.334884	-0.214395
C	1.584142	-0.251916	-0.343394
C	2.480408	-0.890674	0.513715
C	2.087098	0.455256	-1.414000
C	-0.120689	1.800399	0.974049
C	-1.177315	2.773107	1.452500
C	3.845115	-0.804853	0.282483
C	1.967036	-1.685302	1.676585
C	-2.282995	3.021707	0.463658
C	3.447938	0.545794	-1.638935
C	4.334770	-0.081623	-0.794606
C	-3.545979	2.464161	0.638019
C	-2.039938	3.801435	-0.665880
C	-4.548787	2.679118	-0.299820
C	-3.039681	4.018958	-1.601040
C	-4.297809	3.455949	-1.421104
H	-0.926774	-3.996439	0.117988
H	-3.610569	-3.172145	1.424296
H	-2.298821	-4.176775	2.186577
H	-3.846401	-4.862072	-0.417781
H	-2.536261	-5.875764	0.332152
H	-3.379530	-2.515646	-1.020960
H	-1.935698	-2.922283	-1.953933
H	-1.618586	0.662863	0.180401
H	-0.667356	3.702255	1.706518
H	-1.585628	2.368393	2.383464
H	4.551984	-1.296467	0.935022
H	5.398729	-0.010817	-0.975316
H	-3.747485	1.857595	1.513000
H	-1.060205	4.241319	-0.812001
H	-5.526403	2.239501	-0.151176
H	-2.837658	4.628763	-2.472038
H	-5.078115	3.625790	-2.151339

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	1.331835
F2	C21	1.339667
F3	C21	1.339600
F4	C21	1.333668
F5	C23	1.330086
O6	C13	1.425167
O6	N8	1.366833
O7	C18	1.214624
N8	C14	1.273955
N9	C18	1.367085
N9	C14	1.378191
N9	H37	1.012121
C10	C11	1.497011
C10	C12	1.496706
C10	C13	1.497813
C10	H30	1.084543
C11	H32	1.082280
C11	H31	1.083315
C11	C12	1.497309
C12	H34	1.081962
C12	H33	1.083335
C13	H36	1.093756
C13	H35	1.091449
C14	C15	1.483346
C15	C16	1.394970
C15	C17	1.378134
C16	C21	1.499083
C16	C20	1.386816
C17	C23	1.382273
C18	C19	1.513782
C19	H38	1.089908
C19	C22	1.504041
C19	H39	1.094170
C20	C24	1.386703
C20	H40	1.080350
C22	C25	1.391542
C22	C26	1.393883
C23	C24	1.375869
C24	H41	1.081517
C25	C27	1.389738
C25	H42	1.083568
C26	C28	1.386119
C26	H43	1.083848
C27	H44	1.082170
C27	C29	1.386987
C28	H45	1.082272
C28	C29	1.390051
C29	H46	1.082112

Solvation input


CPCM Dielectric	-0.03515144Eh
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	-1531.66003902	Eh
Nuclear Repulsion	2921.98847690	Eh
Electronic Energy	-4453.64851592	Eh
One Electron Energy	-7914.41740862	Eh
Two Electron Energy	3460.76889270	Eh
Potential Energy	-3057.45960739	Eh
Kinetic Energy	1525.79956837	Eh
Virial Ratio	2.00384092
Dispersion correction	-0.023126607	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.76957	37.50366	-1.26591
y	-1.75185	1.66520	-0.08665
z	-0.58006	0.46158	-0.11848
μ [Debye]			3.23925

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66003902	Eh
Final Single Point Energy	-1531.68316563
CPCM Dielectric	-0.03515144	Eh
Nuclear Repulsion	2921.9884769	Eh
Dispersion correction	-0.023126607	Eh

Report data

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