cyflufenamid_CONF146_water

Title:	cyflufenamid_CONF146_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402214
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_CONF146_water
F	1.282591	0.800698	2.014411
F	1.750862	-2.747957	-1.921497
F	1.163754	-0.849674	-2.740950
F	3.151303	-1.599687	-3.067900
F	3.899421	1.049699	2.516383
O	-1.586169	-1.670175	0.069091
O	1.070959	2.031115	-1.258634
N	-0.229125	-1.597715	0.217548
N	-0.540919	0.583175	-0.571679
C	-2.146821	-2.613546	2.239366
C	-3.229774	-1.760876	2.826357
C	-3.266425	-3.246184	3.008460
C	-2.102410	-2.808300	0.755173
C	0.239584	-0.469359	-0.145992
C	1.707571	-0.315959	0.001397
C	2.642334	-0.812380	-0.909093
C	2.163032	0.311095	1.141603
C	-0.103950	1.767845	-1.093178
C	-1.200214	2.728600	-1.503973
C	3.998032	-0.668007	-0.656331
C	2.179882	-1.502864	-2.159134
C	-2.486810	2.596679	-0.740703
C	3.515812	0.447192	1.394108
C	4.439845	-0.037053	0.497507
C	-2.614767	3.176303	0.520390
C	-3.550944	1.860039	-1.254095
C	-3.780772	3.018721	1.253856
C	-4.718036	1.696595	-0.518563
C	-4.835051	2.275166	0.736966
H	-1.182613	-2.583428	2.735866
H	-3.945934	-1.314655	2.146610
H	-2.985571	-1.144885	3.681999
H	-4.007591	-3.809641	2.454624
H	-3.040781	-3.650315	3.986476
H	-3.110160	-2.938013	0.356689
H	-1.517596	-3.692066	0.485566
H	-1.541412	0.452404	-0.486162
H	-1.371358	2.558943	-2.571657
H	-0.790840	3.734814	-1.409583
H	4.738003	-1.041012	-1.349279
H	5.497480	0.075226	0.693888
H	-1.794072	3.753846	0.929313
H	-3.463985	1.408539	-2.235402
H	-3.867942	3.476543	2.230625
H	-5.535820	1.119249	-0.929686
H	-5.743893	2.150415	1.310931

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	1.332922
F2	C21	1.338203
F3	C21	1.340777
F4	C21	1.333750
F5	C23	1.330290
O6	C13	1.425672
O6	N8	1.367062
O7	C18	1.215359
N8	C14	1.274769
N9	C18	1.366143
N9	C14	1.377760
N9	H37	1.012621
C10	C11	1.498129
C10	C12	1.498416
C10	C13	1.497575
C10	H30	1.084950
C11	H32	1.082221
C11	C12	1.496878
C11	H31	1.083538
C12	H33	1.083303
C12	H34	1.082013
C13	H36	1.093498
C13	H35	1.091410
C14	C15	1.483321
C15	C16	1.396140
C15	C17	1.378663
C16	C20	1.386596
C16	C21	1.501077
C17	C23	1.382858
C18	C19	1.514463
C19	H38	1.094542
C19	H39	1.090396
C19	C22	1.501770
C20	C24	1.387315
C20	H40	1.080216
C22	C25	1.393805
C22	C26	1.392333
C23	C24	1.375581
C24	H41	1.081556
C25	H42	1.083658
C25	C27	1.386496
C26	H43	1.083687
C26	C28	1.389181
C27	H44	1.082256
C27	C29	1.389803
C28	H45	1.082184
C28	C29	1.387368
C29	H46	1.082124

Solvation input


CPCM Dielectric	-0.03495791Eh
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	-1531.66004732	Eh
Nuclear Repulsion	2929.53734630	Eh
Electronic Energy	-4461.19739362	Eh
One Electron Energy	-7929.48953315	Eh
Two Electron Energy	3468.29213953	Eh
Potential Energy	-3057.43872205	Eh
Kinetic Energy	1525.77867473	Eh
Virial Ratio	2.00385467
Dispersion correction	-0.023498253	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-42.09294	40.74694	-1.34600
y	1.90273	-1.93705	-0.03432
z	14.44849	-14.00402	0.44447
μ [Debye]			3.60401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1531.66004732	Eh
Final Single Point Energy	-1531.68354557
CPCM Dielectric	-0.03495791	Eh
Nuclear Repulsion	2929.5373463	Eh
Dispersion correction	-0.023498253	Eh

Report data

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