cyflufenamid_CONF211_water

Title:	cyflufenamid_CONF211_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402190
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_CONF211_water
F	2.573501	-0.336094	-2.463797
F	0.287795	0.592705	1.935915
F	0.932310	-1.387647	2.472069
F	1.857620	0.326603	3.375594
F	5.170839	-0.032357	-1.867423
O	-1.160067	-1.778878	-0.903311
O	1.154736	2.350685	-0.737036
N	0.149065	-1.675132	-0.518053
N	-0.230645	0.568820	-1.017929
C	-3.125086	-3.064206	-0.997203
C	-4.100228	-3.888712	-0.214639
C	-4.157560	-2.395448	-0.140821
C	-1.696318	-3.053369	-0.558556
C	0.566522	-0.472146	-0.597568
C	1.978894	-0.247054	-0.201288
C	2.385062	-0.113109	1.128007
C	2.940315	-0.216042	-1.189065
C	0.048629	1.906441	-0.967432
C	-1.149633	2.784756	-1.264218
C	3.728579	0.037881	1.434562
C	1.367973	-0.145921	2.229136
C	-2.406082	2.323996	-0.573883
C	4.279681	-0.058358	-0.880290
C	4.681803	0.067199	0.428812
C	-3.445779	1.733465	-1.285565
C	-2.521624	2.446328	0.810215
C	-4.580009	1.271600	-0.628497
C	-3.652789	1.987721	1.467040
C	-4.684792	1.394930	0.749146
H	-3.278632	-3.022619	-2.070374
H	-3.728963	-4.426852	0.648981
H	-4.876079	-4.407576	-0.761515
H	-3.826311	-1.916542	0.772824
H	-4.975209	-1.889483	-0.637503
H	-1.123824	-3.843462	-1.053363
H	-1.627011	-3.209539	0.522918
H	-1.188816	0.310797	-1.218262
H	-1.292638	2.792875	-2.348797
H	-0.890152	3.800651	-0.967287
H	4.059263	0.136538	2.458098
H	5.730637	0.186857	0.663788
H	-3.368837	1.631724	-2.361614
H	-1.720323	2.906903	1.376320
H	-5.380762	0.815359	-1.195761
H	-3.729744	2.090894	2.541605
H	-5.567353	1.035693	1.262063

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	1.331881
F2	C21	1.341019
F3	C21	1.338171
F4	C21	1.333191
F5	C23	1.330139
O6	N8	1.368581
O6	C13	1.425043
O7	C18	1.214046
N8	C14	1.275840
N9	C18	1.367397
N9	C14	1.376876
N9	H37	1.012324
C10	C13	1.494626
C10	H30	1.084897
C10	C12	1.498876
C10	C11	1.497704
C11	C12	1.496186
C11	H31	1.083177
C11	H32	1.081775
C12	H33	1.083432
C12	H34	1.082240
C13	H36	1.094887
C13	H35	1.093997
C14	C15	1.484082
C15	C16	1.396402
C15	C17	1.378766
C16	C20	1.386294
C16	C21	1.499344
C17	C23	1.383513
C18	C19	1.515042
C19	H39	1.089744
C19	H38	1.093996
C19	C22	1.505831
C20	C24	1.386012
C20	H40	1.080144
C22	C25	1.391470
C22	C26	1.394289
C23	C24	1.375214
C24	H41	1.081473
C25	H42	1.083583
C25	C27	1.389797
C26	C28	1.386100
C26	H43	1.083830
C27	H44	1.082197
C27	C29	1.387116
C28	C29	1.389893
C28	H45	1.082246
C29	H46	1.082150

Solvation input


CPCM Dielectric	-0.03495321Eh
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	-1531.65985773	Eh
Nuclear Repulsion	2960.47691223	Eh
Electronic Energy	-4492.13676996	Eh
One Electron Energy	-7991.25502263	Eh
Two Electron Energy	3499.11825267	Eh
Potential Energy	-3057.45005117	Eh
Kinetic Energy	1525.79019344	Eh
Virial Ratio	2.00384697
Dispersion correction	-0.025103338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.66570	43.24524	-1.42047
y	-5.75047	5.46711	-0.28336
z	-5.46405	5.55052	0.08648
μ [Debye]			3.68823

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.65985773	Eh
Final Single Point Energy	-1531.68496107
CPCM Dielectric	-0.03495321	Eh
Nuclear Repulsion	2960.47691223	Eh
Dispersion correction	-0.025103338	Eh

Report data

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