cyflufenamid_CONF13_water

Title:	cyflufenamid_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402218
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_CONF13_water
F	2.836006	0.853867	2.163565
F	-0.222558	-0.265388	-1.672426
F	1.043994	-1.338317	-3.035594
F	0.310383	-2.308251	-1.267186
F	5.280927	0.544934	1.114216
O	-1.010110	-0.908153	2.270247
O	1.040253	2.442558	-0.416999
N	0.179958	-1.069582	1.614352
N	-0.207025	1.145385	0.975129
C	-2.001262	-3.006787	1.537403
C	-3.149761	-3.939742	1.768264
C	-3.337607	-2.715752	0.926407
C	-1.520369	-2.172193	2.684646
C	0.533490	-0.015459	0.989960
C	1.836219	-0.115357	0.284339
C	1.987895	-0.679777	-0.983347
C	2.963688	0.300537	0.959006
C	0.013983	2.254304	0.202774
C	-1.159979	3.206811	0.180552
C	3.251856	-0.820426	-1.535576
C	0.782752	-1.148620	-1.741914
C	-2.333594	2.557190	-0.509500
C	4.223803	0.149329	0.410866
C	4.376340	-0.408158	-0.837290
C	-3.422656	2.087228	0.217593
C	-2.310696	2.368424	-1.889957
C	-4.472052	1.439312	-0.421535
C	-3.357755	1.721823	-2.529585
C	-4.441305	1.253584	-1.796466
H	-1.226403	-3.356928	0.864064
H	-3.600826	-3.952798	2.753250
H	-3.124566	-4.904811	1.279477
H	-3.918610	-1.899496	1.339128
H	-3.444382	-2.841219	-0.143320
H	-0.759848	-2.700392	3.266656
H	-2.346091	-1.928630	3.355624
H	-1.092895	1.094065	1.462056
H	-0.852064	4.112357	-0.340703
H	-1.425880	3.481703	1.204032
H	3.386177	-1.256606	-2.514696
H	5.364240	-0.522778	-1.262089
H	-3.451778	2.228895	1.291745
H	-1.467959	2.730318	-2.467281
H	-5.313818	1.081062	0.156745
H	-3.327631	1.581951	-3.602349
H	-5.258103	0.749122	-2.295797

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	1.331705
F2	C21	1.339991
F3	C21	1.333357
F4	C21	1.339120
F5	C23	1.329931
O6	N8	1.368400
O6	C13	1.424741
O7	C18	1.213585
N8	C14	1.275157
N9	H37	1.012175
N9	C14	1.377004
N9	C18	1.369335
C10	C13	1.497989
C10	C11	1.497582
C10	C12	1.497944
C10	H30	1.084615
C11	H31	1.083433
C11	C12	1.497385
C11	H32	1.082084
C12	H33	1.083594
C12	H34	1.082339
C13	H36	1.091490
C13	H35	1.093674
C14	C15	1.484919
C15	C17	1.378162
C15	C16	1.395924
C16	C20	1.386483
C16	C21	1.499202
C17	C23	1.382466
C18	C19	1.511936
C19	C22	1.508493
C19	H39	1.092603
C19	H38	1.089280
C20	H40	1.080264
C20	C24	1.386374
C22	C25	1.391253
C22	C26	1.393491
C23	C24	1.375483
C24	H41	1.081452
C25	H42	1.083845
C25	C27	1.389069
C26	H43	1.083732
C26	C28	1.386921
C27	H44	1.082276
C27	C29	1.387759
C28	H45	1.082263
C28	C29	1.389529
C29	H46	1.082115

Solvation input


CPCM Dielectric	-0.03658332Eh
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	-1531.65941118	Eh
Nuclear Repulsion	2985.08426259	Eh
Electronic Energy	-4516.74367376	Eh
One Electron Energy	-8040.79328852	Eh
Two Electron Energy	3524.04961475	Eh
Potential Energy	-3057.45463818	Eh
Kinetic Energy	1525.79522700	Eh
Virial Ratio	2.00384336
Dispersion correction	-0.024882003	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.60083	37.29661	-1.30422
y	-3.54440	3.25350	-0.29090
z	6.78308	-6.57177	0.21131
μ [Debye]			3.43873

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65941118	Eh
Final Single Point Energy	-1531.68429318
CPCM Dielectric	-0.03658332	Eh
Nuclear Repulsion	2985.08426259	Eh
Dispersion correction	-0.024882003	Eh

Report data

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