cyflufenamid_CONF36_water

Title:	cyflufenamid_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402147
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_CONF36_water
F	2.463152	1.036536	2.154718
F	0.588891	-2.635363	-1.278372
F	-0.002149	-0.658251	-1.876673
F	1.506280	-1.706785	-2.985066
F	5.046346	0.647338	1.542778
O	-1.413152	-0.647939	1.802983
O	1.253394	2.262091	-0.841729
N	-0.137366	-0.925960	1.397788
N	-0.296873	1.202241	0.439496
C	-2.450561	-2.812566	1.366951
C	-1.509666	-3.903630	0.957911
C	-2.675807	-4.216919	1.840592
C	-2.034824	-1.791333	2.379982
C	0.371275	0.031283	0.726953
C	1.770793	-0.177621	0.279070
C	2.117228	-0.894856	-0.866302
C	2.779579	0.331205	1.069600
C	0.129571	2.206706	-0.384045
C	-0.895822	3.288144	-0.646002
C	3.453224	-1.095500	-1.182503
C	1.053839	-1.472385	-1.752154
C	-2.323706	2.820660	-0.683356
C	4.109753	0.133913	0.749739
C	4.454613	-0.582086	-0.373894
C	-2.740482	1.923477	-1.666739
C	-3.245849	3.258776	0.261012
C	-4.052205	1.477975	-1.704277
C	-4.562751	2.816901	0.222321
C	-4.968292	1.924635	-0.758734
H	-3.133684	-2.447663	0.606653
H	-0.521671	-3.914637	1.399842
H	-1.543859	-4.241619	-0.069541
H	-2.479679	-4.435048	2.883662
H	-3.509040	-4.765857	1.422057
H	-1.378514	-2.234325	3.135673
H	-2.907598	-1.385734	2.894279
H	-1.255034	1.246376	0.763267
H	-0.618509	3.762593	-1.588303
H	-0.765416	4.044604	0.133733
H	3.739735	-1.652146	-2.063029
H	5.496721	-0.735737	-0.619118
H	-2.031514	1.570998	-2.407396
H	-2.932458	3.952841	1.031626
H	-4.361741	0.781428	-2.472522
H	-5.269987	3.171078	0.960993
H	-5.993048	1.578363	-0.789769

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	1.332328
F2	C21	1.339091
F3	C21	1.339190
F4	C21	1.334061
F5	C23	1.330309
O6	C13	1.423641
O6	N8	1.367153
O7	C18	1.214710
N8	C14	1.274774
N9	C14	1.378476
N9	C18	1.367123
N9	H37	1.012348
C10	C11	1.497671
C10	H30	1.085295
C10	C13	1.497326
C10	C12	1.499093
C11	H32	1.082157
C11	C12	1.495714
C11	H31	1.082385
C12	H33	1.083532
C12	H34	1.082027
C13	H35	1.094556
C13	H36	1.091213
C14	C15	1.484214
C15	C17	1.378946
C15	C16	1.395106
C16	C20	1.387489
C16	C21	1.499690
C17	C23	1.382244
C18	C19	1.513129
C19	H39	1.094177
C19	H38	1.090842
C19	C22	1.502927
C20	C24	1.385721
C20	H40	1.080402
C22	C26	1.390728
C22	C25	1.394877
C23	C24	1.376275
C24	H41	1.081542
C25	C27	1.385820
C25	H42	1.084182
C26	H43	1.083414
C26	C28	1.389598
C27	H44	1.082216
C27	C29	1.390242
C28	H45	1.082248
C28	C29	1.386748
C29	H46	1.082124

Solvation input


CPCM Dielectric	-0.03406357Eh
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	-1531.65920203	Eh
Nuclear Repulsion	2960.09706745	Eh
Electronic Energy	-4491.75626948	Eh
One Electron Energy	-7990.66655478	Eh
Two Electron Energy	3498.91028530	Eh
Potential Energy	-3057.45447894	Eh
Kinetic Energy	1525.79527691	Eh
Virial Ratio	2.00384319
Dispersion correction	-0.024373145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.80228	35.44011	-1.36216
y	-2.25835	2.18997	-0.06839
z	7.24171	-7.09948	0.14223
μ [Debye]			3.48550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65920203	Eh
Final Single Point Energy	-1531.68357518
CPCM Dielectric	-0.03406357	Eh
Nuclear Repulsion	2960.09706745	Eh
Dispersion correction	-0.024373145	Eh

Report data

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