fluopimomide_CONF6_octanol

Title:	fluopimomide_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/273901
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H8ClF7N2O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

35
fluopimomide_CONF6_octanol
Cl	3.862827	2.826290	-1.048246
F	-3.857273	2.554555	-0.436108
F	-1.191760	-1.314210	-0.221233
F	-3.370791	-2.767492	0.218538
F	-6.012621	1.140543	-0.025019
F	4.951525	-2.649822	1.741829
F	5.255113	-2.699293	-0.384988
F	6.436204	-1.381869	0.832935
O	-5.754639	-1.748364	0.331403
O	-1.275221	2.270796	-1.643739
N	-0.203131	1.401693	0.149887
N	1.917743	-0.117789	0.705271
C	1.074947	2.008105	-0.102617
C	2.197867	1.026905	0.106076
C	-2.439081	0.685551	-0.331244
C	-1.248790	1.529139	-0.676084
C	3.500126	1.314642	-0.301517
C	4.179518	-0.813810	0.500085
C	-3.704244	1.243306	-0.287082
C	-2.365917	-0.689811	-0.155637
C	4.504164	0.386300	-0.115494
C	-4.768176	-0.886717	0.115912
C	-3.489939	-1.450016	0.063316
C	-4.844525	0.493128	-0.061233
C	2.868982	-1.016339	0.902609
C	5.208795	-1.885502	0.677105
C	-7.125112	-1.362881	0.385681
H	1.231106	2.877359	0.545806
H	1.092318	2.381834	-1.126117
H	-0.272060	0.792465	0.950881
H	5.510838	0.602602	-0.448873
H	2.562717	-1.930698	1.396239
H	-7.463750	-0.925902	-0.553548
H	-7.326209	-0.685681	1.215331
H	-7.672055	-2.287226	0.554027

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	1.724597
F2	C19	1.328533
F3	C20	1.331473
F4	C23	1.331928
F5	C24	1.336004
F6	C26	1.335668
F7	C26	1.338821
F8	C26	1.335838
O9	C27	1.424689
O9	C22	1.327396
O10	C16	1.219471
N11	C13	1.437003
N11	C16	1.338609
N11	H30	1.008713
N12	C25	1.323325
N12	C14	1.322055
C13	C14	1.505741
C13	H28	1.095646
C13	H29	1.089737
C14	C17	1.394562
C15	C16	1.499116
C15	C20	1.388456
C15	C19	1.383358
C17	C21	1.380042
C18	C26	1.496419
C18	C21	1.387298
C18	C25	1.385838
C19	C24	1.383480
C20	C23	1.374510
C21	H31	1.082276
C22	C23	1.397842
C22	C24	1.393263
C25	H32	1.083292
C27	H33	1.089852
C27	H34	1.089660
C27	H35	1.087153

Solvation input


CPCM Dielectric	-0.02967682Eh
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	-1995.67603330	Eh
Nuclear Repulsion	2642.99731694	Eh
Electronic Energy	-4638.67335024	Eh
One Electron Energy	-8007.62641784	Eh
Two Electron Energy	3368.95306759	Eh
Potential Energy	-3985.25384657	Eh
Kinetic Energy	1989.57781327	Eh
Virial Ratio	2.00306508
Dispersion correction	-0.016033326	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.90124	18.54979	-0.35145
y	3.58920	-3.95440	-0.36520
z	2.16873	-0.65601	1.51272
μ [Debye]			4.05511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1995.6760333	Eh
CPCM Dielectric	-0.02967682	Eh
Nuclear Repulsion	2642.99731694	Eh
Dispersion correction	-0.016033326	Eh

Report data

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