fluopimomide_CONF33_water

Title:	fluopimomide_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396800
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_CONF33_water
Cl	1.258730	-0.259602	-2.289467
F	-3.038158	2.928751	0.049943
F	-1.184184	-1.366469	0.267460
F	-3.577375	-2.457007	-0.086474
F	-5.480592	1.854835	-0.252269
F	5.488139	-1.244850	2.154724
F	4.930613	-2.638341	0.612038
F	6.379014	-1.102369	0.202368
O	-5.868556	-0.739919	-0.372775
O	-0.107774	1.258060	1.459525
N	-0.141015	1.944905	-0.690783
N	3.111359	1.700654	0.599223
C	1.221042	2.426212	-0.706266
C	2.241891	1.377464	-0.349216
C	-2.049863	0.804000	0.169995
C	-0.675404	1.364366	0.383834
C	2.318047	0.141158	-0.988132
C	4.147510	-0.429534	0.409624
C	-3.167464	1.604116	0.020744
C	-2.238641	-0.562420	0.152068
C	3.270320	-0.782261	-0.601421
C	-4.616027	-0.324408	-0.166605
C	-3.486775	-1.127547	-0.027732
C	-4.421519	1.057054	-0.132823
C	4.040254	0.834585	0.967743
C	5.233271	-1.358688	0.847522
C	-6.341013	-1.956090	0.215595
H	1.341067	3.261918	-0.017271
H	1.415007	2.807583	-1.709141
H	-0.644195	1.904221	-1.563892
H	3.322147	-1.745848	-1.090471
H	4.719857	1.168010	1.742238
H	-5.979372	-2.078311	1.237586
H	-6.072565	-2.823789	-0.385372
H	-7.424511	-1.869204	0.236319

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	1.725176
F2	C19	1.331251
F3	C20	1.331048
F4	C23	1.333838
F5	C24	1.331299
F6	C26	1.336673
F7	C26	1.335877
F8	C26	1.339646
O9	C27	1.431247
O9	C22	1.335659
O10	C16	1.220908
N11	C13	1.444678
N11	H30	1.008546
N11	C16	1.333191
N12	C25	1.322395
N12	C14	1.326636
C13	H29	1.090332
C13	H28	1.089736
C13	C14	1.506483
C14	C17	1.393724
C15	C20	1.379515
C15	C19	1.382568
C15	C16	1.499625
C17	C21	1.381692
C18	C26	1.494643
C18	C21	1.384229
C18	C25	1.386001
C19	C24	1.376777
C20	C23	1.381859
C21	H31	1.081830
C22	C24	1.395497
C22	C23	1.392669
C25	H32	1.082994
C27	H33	1.090957
C27	H35	1.087174
C27	H34	1.089095

Solvation input


CPCM Dielectric	-0.04076107Eh
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	-1995.66691353	Eh
Nuclear Repulsion	2732.87093426	Eh
Electronic Energy	-4728.53784779	Eh
One Electron Energy	-8187.75341622	Eh
Two Electron Energy	3459.21556843	Eh
Potential Energy	-3985.26189555	Eh
Kinetic Energy	1989.59498202	Eh
Virial Ratio	2.00305184
Dispersion correction	-0.017771403	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.77102	12.67290	-1.09812
y	4.69941	-5.12320	-0.42379
z	-1.10250	-1.01613	-2.11863
μ [Debye]			6.16042

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.66691353	Eh
Final Single Point Energy	-1995.68468493
CPCM Dielectric	-0.04076107	Eh
Nuclear Repulsion	2732.87093426	Eh
Dispersion correction	-0.017771403	Eh

Report data

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