cyflufenamid_CONF54_water

Title:	cyflufenamid_CONF54_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402108
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_CONF54_water
F	2.141919	1.263003	2.045976
F	0.424255	-1.107329	-2.044179
F	2.180854	-2.031198	-2.863162
F	1.202352	-2.911509	-1.169381
F	4.800901	1.276023	1.697847
O	-1.407970	-0.954300	1.451822
O	1.112357	2.019729	-1.246833
N	-0.073522	-1.096964	1.191390
N	-0.381147	0.935028	0.078016
C	-2.081367	-3.230959	0.938800
C	-3.213687	-4.202724	1.060924
C	-3.227864	-3.168948	-0.022086
C	-1.945795	-2.163494	1.979623
C	0.388037	-0.128455	0.503368
C	1.844887	-0.175303	0.224316
C	2.419160	-0.926617	-0.802000
C	2.674260	0.547028	1.056811
C	-0.013399	1.911371	-0.800901
C	-1.105428	2.877802	-1.213595
C	3.796122	-0.932919	-0.969749
C	1.557316	-1.743081	-1.719532
C	-2.457640	2.699600	-0.585830
C	4.045402	0.548406	0.879311
C	4.614187	-0.191245	-0.131641
C	-2.830009	3.458183	0.521256
C	-3.358241	1.762969	-1.091550
C	-4.076679	3.290023	1.107818
C	-4.602743	1.588529	-0.502673
C	-4.965868	2.353871	0.597784
H	-1.147816	-3.626336	0.553229
H	-3.899463	-4.079036	1.890353
H	-3.027553	-5.233074	0.788340
H	-3.924879	-2.344675	0.071264
H	-3.054049	-3.491800	-1.040288
H	-1.333080	-2.500650	2.820346
H	-2.925379	-1.881914	2.369998
H	-1.349183	0.918478	0.373331
H	-1.178220	2.794238	-2.301275
H	-0.720960	3.880174	-1.012174
H	4.258311	-1.510683	-1.756831
H	5.687406	-0.189278	-0.265109
H	-2.140418	4.190710	0.923184
H	-3.082472	1.167039	-1.953792
H	-4.354317	3.892021	1.963173
H	-5.291352	0.858445	-0.907768
H	-5.938346	2.222885	1.054063

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	1.332087
F2	C21	1.339180
F3	C21	1.334054
F4	C21	1.339362
F5	C23	1.330491
O6	C13	1.424774
O6	N8	1.367088
O7	C18	1.215699
N8	C14	1.274528
N9	C14	1.379697
N9	C18	1.364177
N9	H37	1.012215
C10	C11	1.497127
C10	C12	1.497198
C10	C13	1.497055
C10	H30	1.084668
C11	H31	1.083300
C11	C12	1.497266
C11	H32	1.081928
C12	H34	1.082211
C12	H33	1.083499
C13	H35	1.093576
C13	H36	1.091451
C14	C15	1.484074
C15	C17	1.379373
C15	C16	1.395560
C16	C20	1.387157
C16	C21	1.500418
C17	C23	1.382584
C18	C19	1.515530
C19	H38	1.093311
C19	H39	1.092308
C19	C22	1.501440
C20	C24	1.386267
C20	H40	1.080244
C22	C25	1.392748
C22	C26	1.394314
C23	C24	1.375727
C24	H41	1.081488
C25	H42	1.083364
C25	C27	1.387991
C26	H43	1.083809
C26	C28	1.387801
C27	H44	1.082181
C27	C29	1.388226
C28	H45	1.082269
C28	C29	1.388745
C29	H46	1.082156

Solvation input


CPCM Dielectric	-0.03414088Eh
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	-1531.66048586	Eh
Nuclear Repulsion	2938.33438185	Eh
Electronic Energy	-4469.99486772	Eh
One Electron Energy	-7947.00034701	Eh
Two Electron Energy	3477.00547929	Eh
Potential Energy	-3057.44366265	Eh
Kinetic Energy	1525.78317679	Eh
Virial Ratio	2.00385199
Dispersion correction	-0.023793329	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.56626	40.22489	-1.34137
y	-1.17425	1.07047	-0.10378
z	5.72150	-5.56932	0.15218
μ [Debye]			3.44150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66048586	Eh
Final Single Point Energy	-1531.68427919
CPCM Dielectric	-0.03414088	Eh
Nuclear Repulsion	2938.33438185	Eh
Dispersion correction	-0.023793329	Eh

Report data

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