fluopimomide_CONF6_water

Title:	fluopimomide_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396787
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF6_water
Cl	3.853322	2.827933	-1.038598
F	-3.862661	2.551227	-0.454549
F	-1.203445	-1.323452	-0.217449
F	-3.382893	-2.767265	0.226828
F	-6.018450	1.142751	-0.044140
F	4.958600	-2.684538	1.697560
F	5.288203	-2.648155	-0.427337
F	6.445964	-1.373690	0.857985
O	-5.766777	-1.744748	0.336351
O	-1.285233	2.298261	-1.616804
N	-0.204234	1.391246	0.151082
N	1.925687	-0.120247	0.728924
C	1.075652	1.993334	-0.111082
C	2.199958	1.021625	0.120330
C	-2.443367	0.681780	-0.337037
C	-1.253353	1.529105	-0.666231
C	3.500602	1.315895	-0.287801
C	4.190141	-0.807468	0.513390
C	-3.709457	1.240280	-0.299757
C	-2.374463	-0.693379	-0.155537
C	4.509553	0.393730	-0.103000
C	-4.777773	-0.885286	0.113876
C	-3.500356	-1.450057	0.065020
C	-4.851594	0.493343	-0.072946
C	2.884188	-1.013802	0.924508
C	5.223072	-1.877871	0.667238
C	-7.136835	-1.352009	0.391583
H	1.229240	2.877248	0.516414
H	1.098815	2.341823	-1.143229
H	-0.252399	0.735379	0.916155
H	5.514757	0.613664	-0.437661
H	2.584580	-1.925742	1.425355
H	-7.473840	-0.922625	-0.550989
H	-7.329369	-0.664794	1.214279
H	-7.686323	-2.271745	0.571397

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C17	1.724635
F2	C19	1.328915
F3	C20	1.331206
F4	C23	1.332297
F5	C24	1.335707
F6	C26	1.334998
F7	C26	1.340028
F8	C26	1.336431
O9	C27	1.426308
O9	C22	1.329022
O10	C16	1.223195
N11	H30	1.008870
N11	C13	1.438523
N11	C16	1.337033
N12	C25	1.324922
N12	C14	1.322680
C13	H28	1.094826
C13	C14	1.503939
C13	H29	1.089637
C14	C17	1.394575
C15	C20	1.388795
C15	C19	1.384303
C15	C16	1.497485
C17	C21	1.379319
C18	C21	1.387385
C18	C26	1.495453
C18	C25	1.384596
C19	C24	1.383414
C20	C23	1.374351
C21	H31	1.082037
C22	C23	1.397550
C22	C24	1.393187
C25	H32	1.082704
C27	H35	1.086363
C27	H33	1.089213
C27	H34	1.089111

Solvation input


CPCM Dielectric	-0.03548348Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.66869152	Eh
Nuclear Repulsion	2641.97708382	Eh
Electronic Energy	-4637.64577534	Eh
One Electron Energy	-8005.51028895	Eh
Two Electron Energy	3367.86451360	Eh
Potential Energy	-3985.23512976	Eh
Kinetic Energy	1989.56643823	Eh
Virial Ratio	2.00306713
Dispersion correction	-0.015993902	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.88173	18.56304	-0.31869
y	3.53547	-4.01558	-0.48011
z	2.21641	-0.63398	1.58243
μ [Debye]			4.28061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66869152	Eh
Final Single Point Energy	-1995.68468543
CPCM Dielectric	-0.03548348	Eh
Nuclear Repulsion	2641.97708382	Eh
Dispersion correction	-0.015993902	Eh

Report data

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