fluopimomide_CONF21_octanol

Title:	fluopimomide_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396827
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_CONF21_octanol
Cl	1.498159	1.732774	1.127116
F	-3.629167	2.030260	-1.945234
F	-0.997751	-0.719735	0.816540
F	-3.201257	-1.927400	1.689426
F	-5.808268	0.833732	-1.117944
F	6.664113	-0.760189	0.792287
F	5.291603	-1.757470	2.109841
F	5.821617	-2.654567	0.228305
O	-5.589706	-1.300696	0.835913
O	-0.984323	2.667298	-0.991224
N	-0.023394	0.686407	-1.531931
N	3.196841	-0.270613	-1.818172
C	1.275812	1.188194	-1.914087
C	2.376660	0.516189	-1.135387
C	-2.231823	0.695863	-0.607979
C	-1.018915	1.452211	-1.060915
C	2.541900	0.691061	0.238464
C	4.401294	-0.784550	0.166039
C	-3.492944	1.064904	-1.041615
C	-2.171940	-0.330697	0.324420
C	3.564135	0.039857	0.901215
C	-4.580825	-0.595052	0.334772
C	-3.308005	-0.955220	0.784676
C	-4.642775	0.433305	-0.603544
C	4.180816	-0.902175	-1.198200
C	5.544105	-1.493029	0.825402
C	-6.935824	-0.829765	0.813130
H	1.296448	2.266947	-1.762140
H	1.451465	1.003318	-2.974360
H	-0.183587	-0.303264	-1.653285
H	3.694777	0.179251	1.966363
H	4.811419	-1.525790	-1.820616
H	-7.015656	0.194555	1.178710
H	-7.478992	-1.483028	1.491893
H	-7.379862	-0.914448	-0.177898

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	1.721704
F2	C19	1.329284
F3	C20	1.331260
F4	C23	1.332329
F5	C24	1.335411
F6	C26	1.338869
F7	C26	1.335466
F8	C26	1.335181
O9	C22	1.329254
O9	C27	1.426299
O10	C16	1.217575
N11	H30	1.009870
N11	C13	1.444219
N11	C16	1.341407
N12	C25	1.323421
N12	C14	1.325877
C13	C14	1.506596
C13	H28	1.089597
C13	H29	1.090510
C14	C17	1.394758
C15	C20	1.388085
C15	C19	1.383712
C15	C16	1.499453
C17	C21	1.381401
C18	C21	1.385989
C18	C25	1.386937
C18	C26	1.497571
C19	C24	1.383089
C20	C23	1.375685
C21	H31	1.082145
C22	C23	1.397213
C22	C24	1.393482
C25	H32	1.083493
C27	H35	1.089255
C27	H34	1.087430
C27	H33	1.090529

Solvation input


CPCM Dielectric	-0.03165185Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1995.67441927	Eh
Nuclear Repulsion	2700.42772726	Eh
Electronic Energy	-4696.10214653	Eh
One Electron Energy	-8122.44040945	Eh
Two Electron Energy	3426.33826292	Eh
Potential Energy	-3985.23969795	Eh
Kinetic Energy	1989.56527867	Eh
Virial Ratio	2.00307059
Dispersion correction	-0.017092697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.05916	15.18777	-0.87139
y	1.73938	-3.09052	-1.35114
z	-7.43882	7.27234	-0.16649
μ [Debye]			4.10846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67441927	Eh
Final Single Point Energy	-1995.69151197
CPCM Dielectric	-0.03165185	Eh
Nuclear Repulsion	2700.42772726	Eh
Dispersion correction	-0.017092697	Eh

Report data

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