fluopimomide_CONF45_water

Title:	fluopimomide_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396794
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_CONF45_water
Cl	1.744799	-0.268108	2.484658
F	-0.962041	-1.167970	0.887605
F	-3.222816	2.532413	-0.889301
F	-5.554256	1.328550	-0.520445
F	-3.303601	-2.438174	1.208270
F	4.442425	-2.081322	-2.287819
F	6.061359	-0.708151	-1.961104
F	5.605827	-2.208689	-0.484795
O	-5.601175	-1.324087	0.584894
O	-0.319864	1.654458	-1.349689
N	-0.080899	1.766728	0.894669
N	2.940408	1.661421	-0.745623
C	1.259205	2.311739	0.869869
C	2.278314	1.330154	0.354960
C	-2.033506	0.723807	0.003518
C	-0.727595	1.423021	-0.222240
C	2.535010	0.122706	1.002490
C	4.110528	-0.408145	-0.686977
C	-2.089530	-0.549614	0.542546
C	-3.226345	1.305457	-0.374890
C	3.451402	-0.767078	0.477169
C	-4.498109	-0.613233	0.342212
C	-4.440484	0.671141	-0.192916
C	-3.287834	-1.207238	0.701687
C	3.832084	0.825648	-1.253643
C	5.061711	-1.351391	-1.351415
C	-6.749567	-1.202234	-0.257828
H	1.504363	2.615852	1.887063
H	1.293651	3.207048	0.251094
H	-0.482716	1.519872	1.786316
H	3.642582	-1.709605	0.972981
H	4.335897	1.159125	-2.152275
H	-6.473858	-1.124994	-1.309790
H	-7.372135	-0.357399	0.030536
H	-7.317838	-2.117715	-0.114264

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	1.724526
F2	C19	1.331413
F3	C20	1.330433
F4	C23	1.334148
F5	C24	1.331194
F6	C26	1.339092
F7	C26	1.335955
F8	C26	1.334935
O9	C22	1.334527
O9	C27	1.429627
O10	C16	1.221044
N11	C13	1.446904
N11	H30	1.008677
N11	C16	1.335603
N12	C14	1.326420
N12	C25	1.323513
C13	C14	1.505730
C13	H28	1.089620
C13	H29	1.088874
C14	C17	1.393958
C15	C19	1.383940
C15	C16	1.498423
C15	C20	1.379991
C17	C21	1.381105
C18	C26	1.495306
C18	C21	1.385105
C18	C25	1.385961
C19	C24	1.376128
C20	C23	1.381885
C21	H31	1.082006
C22	C24	1.395288
C22	C23	1.392587
C25	H32	1.082855
C27	H33	1.090232
C27	H35	1.087036
C27	H34	1.088343

Solvation input


CPCM Dielectric	-0.04141526Eh
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	-1995.66764734	Eh
Nuclear Repulsion	2728.35400323	Eh
Electronic Energy	-4724.02165057	Eh
One Electron Energy	-8178.64062869	Eh
Two Electron Energy	3454.61897812	Eh
Potential Energy	-3985.26654797	Eh
Kinetic Energy	1989.59890064	Eh
Virial Ratio	2.00305024
Dispersion correction	-0.017601163	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.45322	14.29047	-1.16275
y	7.76541	-7.89668	-0.13127
z	1.67417	0.43587	2.11003
μ [Debye]			6.13278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66764734	Eh
Final Single Point Energy	-1995.6852485
CPCM Dielectric	-0.04141526	Eh
Nuclear Repulsion	2728.35400323	Eh
Dispersion correction	-0.017601163	Eh

Report data

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