fluopimomide_CONF67_octanol

Title:	fluopimomide_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396820
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_CONF67_octanol
Cl	1.923026	2.418136	-0.729341
F	-1.346085	-1.376168	-1.154970
F	-2.942775	1.429752	2.253891
F	-5.386133	1.319816	1.243677
F	-3.808842	-1.460612	-2.222067
F	5.688168	-2.592685	-0.221571
F	4.759687	-1.980095	-2.061318
F	6.324824	-0.785570	-1.205183
O	-5.846064	-0.208945	-1.140784
O	-0.262284	-1.097462	1.591376
N	-0.097488	1.143288	1.374866
N	2.909906	-0.437186	1.808232
C	1.186898	1.242568	2.031259
C	2.293110	0.588228	1.244127
C	-2.072705	0.034531	0.578666
C	-0.723669	-0.030038	1.229982
C	2.661013	1.025040	-0.029135
C	4.231586	-0.750444	-0.139994
C	-2.334244	-0.713482	-0.559766
C	-3.130425	0.722231	1.140564
C	3.631162	0.348165	-0.738296
C	-4.664694	-0.063154	-0.544081
C	-4.406259	0.671994	0.608741
C	-3.591992	-0.751482	-1.116135
C	3.853148	-1.091226	1.148129
C	5.254934	-1.530915	-0.901848
C	-6.780515	0.869295	-1.179306
H	1.148336	0.776011	3.015797
H	1.397291	2.301614	2.180151
H	-0.519000	1.980308	1.003287
H	3.908200	0.673569	-1.733335
H	4.309875	-1.920435	1.673380
H	-6.287310	1.828113	-1.347410
H	-7.385613	0.912872	-0.274393
H	-7.435163	0.663146	-2.023476

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	1.725001
F2	C19	1.330368
F3	C20	1.332402
F4	C23	1.335279
F5	C24	1.331531
F6	C26	1.333351
F7	C26	1.338433
F8	C26	1.338737
O9	C22	1.331520
O9	C27	1.427335
O10	C16	1.217734
N11	C13	1.445806
N11	H30	1.008140
N11	C16	1.337830
N12	C25	1.324088
N12	C14	1.322923
C13	H29	1.089960
C13	H28	1.090173
C13	C14	1.507131
C14	C17	1.395476
C15	C19	1.387067
C15	C16	1.499426
C15	C20	1.381098
C17	C21	1.379224
C18	C21	1.387594
C18	C25	1.385138
C18	C26	1.495593
C19	C24	1.375834
C20	C23	1.383153
C21	H31	1.082931
C22	C24	1.397044
C22	C23	1.391485
C25	H32	1.082624
C27	H35	1.087973
C27	H33	1.091257
C27	H34	1.089454

Solvation input


CPCM Dielectric	-0.03493426Eh
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	-1995.67463640	Eh
Nuclear Repulsion	2701.89866330	Eh
Electronic Energy	-4697.57329970	Eh
One Electron Energy	-8125.74572025	Eh
Two Electron Energy	3428.17242054	Eh
Potential Energy	-3985.25585804	Eh
Kinetic Energy	1989.58122164	Eh
Virial Ratio	2.00306266
Dispersion correction	-0.017043040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.89074	14.75493	-1.13582
y	8.54367	-5.48488	3.05879
z	6.46157	-6.90847	-0.44690
μ [Debye]			8.37097

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6746364	Eh
Final Single Point Energy	-1995.69167944
CPCM Dielectric	-0.03493426	Eh
Nuclear Repulsion	2701.8986633	Eh
Dispersion correction	-0.017043040	Eh

Report data

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