nuarimol_CONF8_water

Title:	nuarimol_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212675
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_CONF8_water
Cl	-2.765815	1.165838	1.403911
F	4.946535	-1.678143	-1.548423
O	0.213382	0.466107	2.005552
N	-2.414858	-2.253868	-0.765125
N	-1.658776	-3.054274	1.323904
C	0.093171	0.206938	0.628382
C	1.426700	-0.258274	0.032597
C	-0.459989	1.462322	-0.051120
C	-0.843060	-0.981609	0.489631
C	2.553307	-0.403231	0.830467
C	1.514446	-0.617010	-1.312504
C	-1.730116	1.960128	0.261857
C	0.314207	2.221443	-0.924837
C	-1.645816	-1.182710	-0.621896
C	-0.889603	-1.980216	1.450792
C	3.747878	-0.881218	0.304509
C	2.695729	-1.088693	-1.855639
C	-2.221556	3.120202	-0.315587
C	-0.159085	3.392311	-1.498273
C	3.798363	-1.214152	-1.030919
C	-1.435615	3.837175	-1.203356
C	-2.384047	-3.136042	0.220243
H	2.524914	-0.156881	1.882015
H	0.656067	-0.525645	-1.965830
H	1.317095	1.901675	-1.167329
H	0.728558	1.272663	2.123145
H	-1.686665	-0.455535	-1.425700
H	-0.294561	-1.922726	2.353097
H	4.620710	-0.991709	0.933821
H	2.754110	-1.358379	-2.901544
H	-3.213779	3.467812	-0.063301
H	0.475503	3.950064	-2.173035
H	-1.822800	4.743038	-1.649129
H	-3.010556	-4.012239	0.111307

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	1.734317
F2	C20	1.342161
O3	C6	1.406491
O3	H26	0.964244
N4	C14	1.326393
N4	C22	1.322925
N5	C15	1.327150
N5	C22	1.323167
C6	C7	1.532867
C6	C8	1.530914
C6	C9	1.519350
C7	C11	1.394879
C7	C10	1.388111
C8	C12	1.399639
C8	C13	1.392489
C9	C15	1.386799
C9	C14	1.385767
C10	C16	1.390001
C10	H23	1.080392
C11	C17	1.383080
C11	H24	1.082588
C12	C18	1.385903
C13	C19	1.386999
C13	H25	1.080203
C14	H27	1.084690
C15	H28	1.082374
C16	C20	1.377230
C16	H29	1.081701
C17	C20	1.382644
C17	H30	1.081691
C18	C21	1.385600
C18	H31	1.081197
C19	C21	1.383622
C19	H32	1.081247
C21	H33	1.081302
C22	H34	1.082636

Solvation input


CPCM Dielectric	-0.02960265Eh
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	-1399.88211381	Eh
Nuclear Repulsion	1899.14727380	Eh
Electronic Energy	-3299.02938761	Eh
One Electron Energy	-5689.41387910	Eh
Two Electron Energy	2390.38449149	Eh
Potential Energy	-2795.27390157	Eh
Kinetic Energy	1395.39178776	Eh
Virial Ratio	2.00321797
Dispersion correction	-0.019292873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.03038	-0.95701	1.07337
y	5.45552	-3.07992	2.37560
z	-4.14711	3.48250	-0.66461
μ [Debye]			6.83800

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88211381	Eh
Final Single Point Energy	-1399.90140668
CPCM Dielectric	-0.02960265	Eh
Nuclear Repulsion	1899.1472738	Eh
Dispersion correction	-0.019292873	Eh

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