fluopimomide_CONF4_octanol

Title:	fluopimomide_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396823
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_CONF4_octanol
Cl	3.888797	3.010544	0.068021
F	-2.338512	0.559339	-2.294812
F	-2.850811	0.973487	2.344268
F	-4.939014	-0.641628	2.300392
F	-4.497373	-1.033162	-2.384557
F	4.953140	-3.064779	-0.874320
F	6.452670	-1.536510	-0.659960
F	5.541535	-2.404042	1.083739
O	-5.839056	-1.694350	-0.249986
O	-1.506811	2.928877	0.347982
N	-0.188476	1.157514	-0.145346
N	1.925234	-0.387039	-0.257887
C	1.060093	1.871109	-0.118777
C	2.206683	0.899752	-0.148152
C	-2.534507	0.808407	0.030280
C	-1.361273	1.745321	0.091678
C	3.529913	1.329585	-0.061843
C	4.231731	-0.935982	-0.190297
C	-2.979331	0.268812	-1.163885
C	-3.248334	0.493776	1.167439
C	4.556817	0.408475	-0.077283
C	-4.805890	-0.878137	-0.063144
C	-4.346886	-0.346664	1.140428
C	-4.086435	-0.546078	-1.214600
C	2.895217	-1.286910	-0.279409
C	5.297362	-1.986427	-0.164765
C	-6.904219	-1.802992	0.691721
H	1.127159	2.487628	0.782012
H	1.139501	2.555748	-0.969966
H	-0.141418	0.158250	-0.300840
H	5.583512	0.742419	-0.002854
H	2.582962	-2.320129	-0.368693
H	-7.697457	-2.332418	0.168737
H	-7.281921	-0.825814	0.996732
H	-6.617659	-2.387580	1.565586

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	1.723742
F2	C19	1.331935
F3	C20	1.331568
F4	C23	1.335341
F5	C24	1.332261
F6	C26	1.335964
F7	C26	1.335058
F8	C26	1.338949
O9	C27	1.425899
O9	C22	1.329867
O10	C16	1.219704
N11	H30	1.012384
N11	C13	1.438349
N11	C16	1.333098
N12	C25	1.323291
N12	C14	1.321774
C13	C14	1.503019
C13	H29	1.095244
C13	H28	1.093624
C14	C17	1.393967
C15	C19	1.383857
C15	C16	1.502683
C15	C20	1.379011
C17	C21	1.379570
C18	C26	1.496548
C18	C25	1.384688
C18	C21	1.387810
C19	C24	1.375608
C20	C23	1.383433
C21	H31	1.082202
C22	C24	1.397759
C22	C23	1.393461
C25	H32	1.083059
C27	H35	1.089725
C27	H34	1.091131
C27	H33	1.087672

Solvation input


CPCM Dielectric	-0.02886920Eh
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	-1995.67769041	Eh
Nuclear Repulsion	2622.84977593	Eh
Electronic Energy	-4618.52746635	Eh
One Electron Energy	-7966.80572294	Eh
Two Electron Energy	3348.27825659	Eh
Potential Energy	-3985.25138707	Eh
Kinetic Energy	1989.57369665	Eh
Virial Ratio	2.00306799
Dispersion correction	-0.015836338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.07649	18.39681	0.32032
y	0.80090	-2.22835	-1.42745
z	2.10357	-1.91210	0.19147
μ [Debye]			3.75023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.67769041	Eh
Final Single Point Energy	-1995.69352675
CPCM Dielectric	-0.0288692	Eh
Nuclear Repulsion	2622.84977593	Eh
Dispersion correction	-0.015836338	Eh

Report data

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