fluopimomide_CONF12_water

Title:	fluopimomide_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396814
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_CONF12_water
Cl	3.802475	2.990806	-0.454127
F	-3.612352	1.778406	-1.962907
F	-1.644772	-0.555670	1.613446
F	-3.896465	-1.946483	1.919086
F	-5.826326	0.427038	-1.678597
F	5.145333	-2.895529	1.174803
F	6.002622	-2.252994	-0.687262
F	6.523699	-1.241815	1.135828
O	-5.992346	-1.582828	0.437036
O	-1.464316	2.756790	-0.432329
N	-0.157643	0.924670	-0.395455
N	2.041751	-0.502891	0.008752
C	1.070182	1.673299	-0.454318
C	2.252323	0.786123	-0.198772
C	-2.540777	0.664951	-0.192650
C	-1.338200	1.541952	-0.343596
C	3.544977	1.308983	-0.182108
C	4.373705	-0.867375	0.271228
C	-3.653402	0.875307	-0.988338
C	-2.659743	-0.311621	0.786972
C	4.621295	0.480801	0.052830
C	-4.943339	-0.818303	0.150614
C	-3.819949	-1.029244	0.955158
C	-4.824310	0.154359	-0.839612
C	3.064643	-1.314550	0.238450
C	5.511257	-1.816243	0.479509
C	-7.228312	-1.498881	-0.271674
H	1.058688	2.477481	0.286566
H	1.185863	2.154567	-1.430515
H	-0.080652	-0.079092	-0.302702
H	5.625079	0.884407	0.066548
H	2.815068	-2.355614	0.398302
H	-7.688176	-0.516614	-0.170691
H	-7.874148	-2.234835	0.199337
H	-7.111954	-1.759752	-1.322613

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	1.723029
F2	C19	1.329307
F3	C20	1.331460
F4	C23	1.332794
F5	C24	1.335023
F6	C26	1.334988
F7	C26	1.339233
F8	C26	1.336324
O9	C22	1.329267
O9	C27	1.427210
O10	C16	1.224586
N11	H30	1.010974
N11	C13	1.439258
N11	C16	1.333207
N12	C25	1.325843
N12	C14	1.322484
C13	C14	1.499947
C13	H29	1.094514
C13	H28	1.093503
C14	C17	1.394494
C15	C16	1.496030
C15	C20	1.388346
C15	C19	1.383945
C17	C21	1.378239
C18	C25	1.383721
C18	C26	1.495913
C18	C21	1.388012
C19	C24	1.383080
C20	C23	1.374535
C21	H31	1.081974
C22	C23	1.397781
C22	C24	1.393121
C25	H32	1.082430
C27	H33	1.089275
C27	H35	1.089066
C27	H34	1.086547

Solvation input


CPCM Dielectric	-0.03471872Eh
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	-1995.67072640	Eh
Nuclear Repulsion	2620.36790437	Eh
Electronic Energy	-4616.03863077	Eh
One Electron Energy	-7962.06141928	Eh
Two Electron Energy	3346.02278851	Eh
Potential Energy	-3985.24229635	Eh
Kinetic Energy	1989.57156995	Eh
Virial Ratio	2.00306556
Dispersion correction	-0.015721980	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.02028	19.00298	-0.01730
y	0.86023	-2.32956	-1.46933
z	-2.93169	2.56213	-0.36956
μ [Debye]			3.85131

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6707264	Eh
Final Single Point Energy	-1995.68644838
CPCM Dielectric	-0.03471872	Eh
Nuclear Repulsion	2620.36790437	Eh
Dispersion correction	-0.015721980	Eh

Report data

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