nuarimol_CONF5_water

Title:	nuarimol_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212677
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12ClFN2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
nuarimol_CONF5_water
Cl	-0.483369	0.451632	-2.178459
F	5.126772	-0.574118	-0.325127
O	-0.448589	0.008124	2.334113
N	-3.333310	-1.991976	-0.392476
N	-1.765777	-3.516195	0.499042
C	-0.350020	-0.052462	0.924209
C	1.120524	-0.245877	0.539391
C	-0.801110	1.312150	0.400937
C	-1.267127	-1.182552	0.474549
C	2.056466	0.587275	1.152845
C	1.575246	-1.187142	-0.376011
C	-0.848381	1.629453	-0.958543
C	-1.142999	2.325578	1.294700
C	-2.510656	-0.990022	-0.106684
C	-0.959591	-2.502265	0.781455
C	3.407118	0.487164	0.867149
C	2.926570	-1.308226	-0.671104
C	-1.207598	2.891624	-1.406445
C	-1.502454	3.592413	0.860146
C	3.819420	-0.466996	-0.043061
C	-1.532727	3.880578	-0.493490
C	-2.912125	-3.207276	-0.086415
H	1.737687	1.338295	1.863872
H	0.888308	-1.844499	-0.889625
H	-1.125893	2.130974	2.355902
H	0.001105	-0.758628	2.708184
H	-2.876616	0.001982	-0.342206
H	-0.028639	-2.762021	1.273826
H	4.124334	1.140512	1.345788
H	3.269635	-2.046158	-1.383783
H	-1.232542	3.098013	-2.467614
H	-1.757085	4.351126	1.587475
H	-1.809402	4.864958	-0.845310
H	-3.573527	-4.029525	-0.328321

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	C12	1.734558
F2	C20	1.341717
O3	C6	1.414643
O3	H26	0.964397
N4	C14	1.327535
N4	C22	1.322129
N5	C15	1.325801
N5	C22	1.323746
C6	C7	1.532317
C6	C8	1.529530
C6	C9	1.523280
C7	C10	1.395154
C7	C11	1.389501
C8	C12	1.396818
C8	C13	1.393821
C9	C15	1.389393
C9	C14	1.386097
C10	C16	1.384162
C10	H23	1.082225
C11	C17	1.388459
C11	H24	1.080649
C12	C18	1.386625
C13	C19	1.386692
C13	H25	1.079033
C14	H27	1.083268
C15	H28	1.084700
C16	C20	1.381628
C16	H29	1.081831
C17	C20	1.378146
C17	H30	1.081734
C18	C21	1.384639
C18	H31	1.081341
C19	C21	1.384300
C19	H32	1.081430
C21	H33	1.081356
C22	H34	1.082619

Solvation input


CPCM Dielectric	-0.02733974Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1399.88145288	Eh
Nuclear Repulsion	1912.39520604	Eh
Electronic Energy	-3312.27665893	Eh
One Electron Energy	-5715.93402590	Eh
Two Electron Energy	2403.65736698	Eh
Potential Energy	-2795.26547305	Eh
Kinetic Energy	1395.38402017	Eh
Virial Ratio	2.00322308
Dispersion correction	-0.019540419	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.30566	6.70303	0.39737
y	5.02907	-3.90260	1.12647
z	7.88782	-7.22979	0.65803
μ [Debye]			3.46642

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88145288	Eh
Final Single Point Energy	-1399.9009933
CPCM Dielectric	-0.02733974	Eh
Nuclear Repulsion	1912.39520604	Eh
Dispersion correction	-0.019540419	Eh

Report data

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