fluopimomide_CONF24_water

Title:	fluopimomide_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396805
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_CONF24_water
Cl	3.932882	2.852966	0.885823
F	-1.276795	-0.989239	-0.878619
F	-3.632606	2.472512	1.226685
F	-5.895915	1.057934	0.992564
F	-3.476061	-2.379648	-1.166997
F	4.436685	-2.875043	-1.601898
F	5.944667	-1.339771	-1.693442
F	5.683131	-2.486243	0.103185
O	-5.984493	-1.274953	-0.153835
O	-1.043320	2.624305	-0.406398
N	-0.209671	1.169360	1.122549
N	1.807718	-0.410895	0.283582
C	1.113317	1.725984	1.203845
C	2.162195	0.819261	0.612288
C	-2.380578	0.772747	0.203451
C	-1.137724	1.610436	0.267829
C	3.479873	1.247416	0.446049
C	4.030958	-0.899616	-0.401081
C	-2.401117	-0.469915	-0.392733
C	-3.592327	1.274872	0.647721
C	4.429300	0.387091	-0.065914
C	-4.781990	-0.707527	-0.080198
C	-4.754766	0.552948	0.527048
C	-3.566481	-1.201464	-0.545160
C	2.706135	-1.250704	-0.208058
C	5.023233	-1.899089	-0.904238
C	-6.165434	-2.633146	-0.554409
H	1.363736	1.919107	2.250312
H	1.119933	2.693743	0.705286
H	-0.372075	0.289041	1.588481
H	5.450892	0.719793	-0.197548
H	2.342276	-2.240737	-0.452436
H	-7.220230	-2.839128	-0.394110
H	-5.579925	-3.318815	0.057676
H	-5.939607	-2.777975	-1.609837

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	1.725227
F2	C19	1.330369
F3	C20	1.330851
F4	C23	1.331892
F5	C24	1.335281
F6	C26	1.335385
F7	C26	1.335934
F8	C26	1.339819
O9	C22	1.331694
O9	C27	1.427546
O10	C16	1.221239
N11	H30	1.009173
N11	C13	1.437615
N11	C16	1.336554
N12	C25	1.324440
N12	C14	1.321736
C13	H28	1.093206
C13	H29	1.088652
C13	C14	1.507392
C14	C17	1.395431
C15	C16	1.500184
C15	C19	1.378429
C15	C20	1.384861
C17	C21	1.379738
C18	C21	1.388030
C18	C25	1.384080
C18	C26	1.495568
C19	C24	1.384367
C20	C23	1.373681
C21	H31	1.082436
C22	C23	1.399388
C22	C24	1.391986
C25	H32	1.082718
C27	H35	1.088991
C27	H33	1.086609
C27	H34	1.089776

Solvation input


CPCM Dielectric	-0.03772686Eh
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	-1995.66788598	Eh
Nuclear Repulsion	2656.16663162	Eh
Electronic Energy	-4651.83451760	Eh
One Electron Energy	-8033.98016771	Eh
Two Electron Energy	3382.14565011	Eh
Potential Energy	-3985.24741084	Eh
Kinetic Energy	1989.57952486	Eh
Virial Ratio	2.00306012
Dispersion correction	-0.016357286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.31189	15.63455	0.32265
y	-2.96069	0.85310	-2.10759
z	3.43185	-2.21895	1.21290
μ [Debye]			6.23500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66788598	Eh
Final Single Point Energy	-1995.68424327
CPCM Dielectric	-0.03772686	Eh
Nuclear Repulsion	2656.16663162	Eh
Dispersion correction	-0.016357286	Eh

Report data

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