fluopimomide_CONF27_water

Title:	fluopimomide_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396803
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_CONF27_water
Cl	1.426068	0.247048	-2.003446
F	-3.625122	2.890694	-0.496416
F	-0.999107	-0.968249	0.073428
F	-3.137308	-2.421390	0.405316
F	-5.822137	1.419145	-0.182409
F	4.997279	-2.869125	0.285004
F	6.466417	-1.327824	0.002168
F	5.779440	-1.803871	1.983589
O	-5.761369	-1.135201	0.246227
O	-0.957152	2.567749	-1.462621
N	-0.035209	1.743069	0.436544
N	3.181057	1.289864	1.376850
C	1.283703	2.316152	0.288781
C	2.348895	1.255224	0.344663
C	-2.224754	1.020025	-0.205994
C	-1.008232	1.848350	-0.476731
C	2.468382	0.266787	-0.632549
C	4.293666	-0.651786	0.572789
C	-3.491377	1.585749	-0.283412
C	-2.172631	-0.342054	0.024543
C	3.445338	-0.701084	-0.522273
C	-4.577081	-0.544707	0.118549
C	-3.309587	-1.115400	0.189627
C	-4.627763	0.833480	-0.116409
C	4.129884	0.371558	1.491544
C	5.384723	-1.664897	0.716137
C	-5.907621	-2.536231	0.474660
H	1.471136	3.032640	1.087747
H	1.331521	2.860537	-0.653101
H	-0.191860	1.173794	1.255663
H	3.537378	-1.468850	-1.279351
H	4.773902	0.462852	2.356835
H	-5.494926	-3.125491	-0.342904
H	-6.980268	-2.704462	0.516736
H	-5.469345	-2.839773	1.424172

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	1.722256
F2	C19	1.328962
F3	C20	1.331040
F4	C23	1.334845
F5	C24	1.331874
F6	C26	1.336471
F7	C26	1.339191
F8	C26	1.334747
O9	C22	1.329482
O9	C27	1.427045
O10	C16	1.221525
N11	H30	1.009737
N11	C13	1.445610
N11	C16	1.338630
N12	C25	1.325411
N12	C14	1.326312
C13	H28	1.089419
C13	H29	1.088937
C13	C14	1.504435
C14	C17	1.395073
C15	C20	1.382434
C15	C16	1.496445
C15	C19	1.389378
C17	C21	1.379630
C18	C26	1.495777
C18	C21	1.386092
C18	C25	1.384980
C19	C24	1.373016
C20	C23	1.384914
C21	H31	1.082175
C22	C24	1.398990
C22	C23	1.391863
C25	H32	1.082507
C27	H35	1.088943
C27	H34	1.086574
C27	H33	1.089016

Solvation input


CPCM Dielectric	-0.03910569Eh
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	-1995.66780919	Eh
Nuclear Repulsion	2713.16887324	Eh
Electronic Energy	-4708.83668244	Eh
One Electron Energy	-8147.73728214	Eh
Two Electron Energy	3438.90059970	Eh
Potential Energy	-3985.25173060	Eh
Kinetic Energy	1989.58392141	Eh
Virial Ratio	2.00305787
Dispersion correction	-0.017194163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.97372	11.87830	-0.09542
y	1.96506	-4.00247	-2.03741
z	4.86005	-3.21193	1.64812
μ [Debye]			6.66535

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66780919	Eh
Final Single Point Energy	-1995.68500336
CPCM Dielectric	-0.03910569	Eh
Nuclear Repulsion	2713.16887324	Eh
Dispersion correction	-0.017194163	Eh

Report data

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