cyflufenamid_CONF186_water

Title:	cyflufenamid_CONF186_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402199
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_CONF186_water
F	0.942568	0.783428	1.794480
F	1.295336	-1.015829	-2.849043
F	3.328943	-1.686150	-3.011831
F	1.890205	-2.890329	-1.974130
F	3.506430	1.123654	2.529823
O	-1.676473	-1.802862	-0.463637
O	1.007045	1.983534	-1.373841
N	-0.339021	-1.727363	-0.145781
N	-0.614183	0.490827	-0.823797
C	-2.691573	-1.738732	1.736054
C	-2.904785	-2.448392	3.037757
C	-1.677455	-1.617483	2.832438
C	-2.388892	-2.552603	0.515400
C	0.144659	-0.577103	-0.408964
C	1.587354	-0.400539	-0.116744
C	2.613667	-0.914007	-0.908592
C	1.917023	0.277433	1.038434
C	-0.164915	1.732844	-1.175949
C	-1.256763	2.768995	-1.337852
C	3.935711	-0.749141	-0.522954
C	2.284560	-1.629678	-2.184602
C	-2.443619	2.556643	-0.440066
C	3.235868	0.452114	1.413932
C	4.250351	-0.065295	0.641234
C	-2.305558	2.699531	0.940462
C	-3.672823	2.159725	-0.956008
C	-3.374215	2.445067	1.785305
C	-4.745657	1.903096	-0.110322
C	-4.597742	2.041857	1.261586
H	-3.314588	-0.867428	1.556193
H	-2.790858	-3.525670	3.049381
H	-3.678284	-2.076740	3.696537
H	-0.733064	-2.132620	2.711616
H	-1.606828	-0.670057	3.350872
H	-3.309520	-2.855906	0.014146
H	-1.831343	-3.458945	0.773521
H	-1.615536	0.355570	-0.752540
H	-1.563780	2.751364	-2.387775
H	-0.797864	3.743038	-1.163405
H	4.744010	-1.141997	-1.122366
H	5.280405	0.070061	0.941692
H	-1.350991	3.002841	1.355482
H	-3.790119	2.043122	-2.026740
H	-3.253126	2.556948	2.854939
H	-5.695127	1.592640	-0.526426
H	-5.430811	1.839247	1.921770

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	1.333116
F2	C21	1.340469
F3	C21	1.333504
F4	C21	1.337556
F5	C23	1.330181
O6	C13	1.424137
O6	N8	1.376775
O7	C18	1.214700
N8	C14	1.275268
N9	C18	1.366916
N9	C14	1.374191
N9	H37	1.012956
C10	C12	1.498397
C10	C11	1.497834
C10	C13	1.497998
C10	H30	1.086125
C11	H31	1.083348
C11	H32	1.081858
C11	C12	1.496297
C12	H34	1.082302
C12	H33	1.082515
C13	H36	1.094963
C13	H35	1.091240
C14	C15	1.482544
C15	C16	1.394271
C15	C17	1.379407
C16	C20	1.386974
C16	C21	1.499566
C17	C23	1.382340
C18	C19	1.513920
C19	H39	1.090770
C19	H38	1.094033
C19	C22	1.503243
C20	C24	1.386354
C20	H40	1.080267
C22	C26	1.390929
C22	C25	1.394753
C23	C24	1.376209
C24	H41	1.081484
C25	H42	1.084176
C25	C27	1.385835
C26	C28	1.389970
C26	H43	1.083430
C27	H44	1.082265
C27	C29	1.390639
C28	C29	1.386818
C28	H45	1.082136
C29	H46	1.082080

Solvation input


CPCM Dielectric	-0.03547693Eh
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	-1531.65739352	Eh
Nuclear Repulsion	2989.01523446	Eh
Electronic Energy	-4520.67262798	Eh
One Electron Energy	-8048.19010563	Eh
Two Electron Energy	3527.51747765	Eh
Potential Energy	-3057.45836803	Eh
Kinetic Energy	1525.80097451	Eh
Virial Ratio	2.00383826
Dispersion correction	-0.026392493	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-39.17685	37.81079	-1.36606
y	4.75297	-4.42196	0.33101
z	16.88244	-16.00654	0.87591
μ [Debye]			4.20964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65739352	Eh
Final Single Point Energy	-1531.68378601
CPCM Dielectric	-0.03547693	Eh
Nuclear Repulsion	2989.01523446	Eh
Dispersion correction	-0.026392493	Eh

Report data

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