fluopimomide_CONF53_water

Title:	fluopimomide_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396792
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_CONF53_water
Cl	1.653848	-0.567219	2.532592
F	-0.881041	-0.997004	-0.012381
F	-3.385496	2.957907	-0.047700
F	-5.654924	1.508075	-0.087021
F	-3.074320	-2.450949	-0.063037
F	4.757861	-2.686527	-1.158658
F	5.198346	-1.129934	-2.577836
F	6.262020	-1.220519	-0.712034
O	-5.660294	-1.079958	-0.099299
O	-0.471724	2.439159	-1.032199
N	-0.080788	1.716203	1.081311
N	2.895172	1.573293	-0.545498
C	1.290230	2.170171	1.170646
C	2.253574	1.191772	0.550057
C	-2.075015	1.015219	-0.012246
C	-0.797606	1.798575	-0.045480
C	2.475725	-0.071421	1.098835
C	4.031993	-0.514898	-0.632111
C	-2.052971	-0.362807	-0.020587
C	-3.314267	1.629475	-0.053674
C	3.378019	-0.936214	0.514905
C	-4.458615	-0.508051	-0.080243
C	-4.473721	0.891670	-0.073753
C	-3.208688	-1.122590	-0.054323
C	3.757323	0.750333	-1.125073
C	5.059783	-1.390425	-1.276470
C	-5.840338	-2.487468	-0.243135
H	1.525138	2.321208	2.223732
H	1.397125	3.134658	0.679333
H	-0.442157	1.153986	1.836816
H	3.561734	-1.909785	0.950213
H	4.244867	1.126072	-2.015484
H	-6.916179	-2.632404	-0.291147
H	-5.453861	-3.036286	0.614392
H	-5.397214	-2.860499	-1.166007

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	1.725386
F2	C19	1.332551
F3	C20	1.330354
F4	C23	1.332431
F5	C24	1.335166
F6	C26	1.336008
F7	C26	1.334395
F8	C26	1.338966
O9	C22	1.330967
O9	C27	1.426250
O10	C16	1.220722
N11	H30	1.008694
N11	C13	1.446982
N11	C16	1.338010
N12	C25	1.325321
N12	C14	1.325687
C13	H29	1.087681
C13	H28	1.089488
C13	C14	1.506794
C14	C17	1.395050
C15	C19	1.378228
C15	C16	1.498841
C15	C20	1.383753
C17	C21	1.379484
C18	C21	1.385942
C18	C26	1.496028
C18	C25	1.385375
C19	C24	1.383506
C20	C23	1.374443
C21	H31	1.082167
C22	C23	1.399818
C22	C24	1.393071
C25	H32	1.082456
C27	H33	1.086621
C27	H35	1.089589
C27	H34	1.088999

Solvation input


CPCM Dielectric	-0.04108735Eh
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	-1995.66722634	Eh
Nuclear Repulsion	2724.67992204	Eh
Electronic Energy	-4720.34714838	Eh
One Electron Energy	-8170.86735748	Eh
Two Electron Energy	3450.52020910	Eh
Potential Energy	-3985.25226252	Eh
Kinetic Energy	1989.58503618	Eh
Virial Ratio	2.00305701
Dispersion correction	-0.017402076	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.29479	11.85469	-0.44010
y	1.98276	-4.08494	-2.10217
z	3.55347	-1.29890	2.25457
μ [Debye]			7.91472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66722634	Eh
Final Single Point Energy	-1995.68462842
CPCM Dielectric	-0.04108735	Eh
Nuclear Repulsion	2724.67992204	Eh
Dispersion correction	-0.017402076	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License