fluopimomide_CONF57_water

Title:	fluopimomide_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396789
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_CONF57_water
Cl	1.627901	-0.724353	2.467256
F	-0.971323	-1.171819	0.057175
F	-3.231058	2.922747	-0.155297
F	-5.577692	1.614662	-0.234637
F	-3.247059	-2.492693	-0.036447
F	4.699459	-2.543579	-1.422306
F	5.305837	-0.840299	-2.586653
F	6.286126	-1.274749	-0.723275
O	-5.740956	-0.971549	-0.197233
O	-0.310820	2.179889	-1.043791
N	-0.084498	1.610861	1.134500
N	2.974182	1.658205	-0.379316
C	1.269871	2.098091	1.282670
C	2.281175	1.181907	0.645073
C	-2.040117	0.907489	-0.031731
C	-0.725645	1.628050	-0.037408
C	2.490005	-0.120377	1.100284
C	4.096493	-0.425855	-0.616427
C	-2.100888	-0.468713	-0.006001
C	-3.238386	1.592351	-0.129099
C	3.405314	-0.938915	0.470968
C	-4.508588	-0.471926	-0.144215
C	-4.439038	0.925848	-0.170558
C	-3.299544	-1.158693	-0.061056
C	3.855677	0.884277	-0.995627
C	5.097798	-1.270618	-1.340180
C	-6.005872	-2.373481	-0.208778
H	1.467180	2.204960	2.348682
H	1.363192	3.087585	0.839055
H	-0.501657	1.112942	1.906023
H	3.568585	-1.948207	0.826216
H	4.383143	1.337388	-1.825003
H	-5.563262	-2.863988	-1.074857
H	-7.086988	-2.456339	-0.278572
H	-5.678399	-2.855746	0.711354

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	1.725289
F2	C19	1.332016
F3	C20	1.330674
F4	C23	1.332330
F5	C24	1.335259
F6	C26	1.336356
F7	C26	1.334972
F8	C26	1.338922
O9	C22	1.330851
O9	C27	1.426789
O10	C16	1.220415
N11	C13	1.446949
N11	C16	1.335939
N11	H30	1.008560
N12	C25	1.325080
N12	C14	1.325327
C13	H29	1.088394
C13	H28	1.089373
C13	C14	1.506207
C14	C17	1.395267
C15	C16	1.499025
C15	C19	1.377783
C15	C20	1.383606
C17	C21	1.379795
C18	C21	1.386862
C18	C26	1.496681
C18	C25	1.385002
C19	C24	1.384153
C20	C23	1.373867
C21	H31	1.082372
C22	C23	1.399751
C22	C24	1.392965
C25	H32	1.082310
C27	H34	1.086530
C27	H33	1.089309
C27	H35	1.089248

Solvation input


CPCM Dielectric	-0.04187126Eh
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	-1995.66757199	Eh
Nuclear Repulsion	2723.89815423	Eh
Electronic Energy	-4719.56572622	Eh
One Electron Energy	-8169.50986151	Eh
Two Electron Energy	3449.94413530	Eh
Potential Energy	-3985.25415738	Eh
Kinetic Energy	1989.58658539	Eh
Virial Ratio	2.00305641
Dispersion correction	-0.017434765	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.82767	12.15017	-0.67750
y	2.27410	-4.18942	-1.91532
z	4.62804	-2.19254	2.43550
μ [Debye]			8.06160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66757199	Eh
Final Single Point Energy	-1995.68500676
CPCM Dielectric	-0.04187126	Eh
Nuclear Repulsion	2723.89815423	Eh
Dispersion correction	-0.017434765	Eh

Report data

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