nuarimol_CONF1_water

Title:	nuarimol_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212685
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_CONF1_water
Cl	1.028598	2.585485	1.209288
F	4.752884	-1.425200	-0.965986
O	-0.555760	0.051602	2.056782
N	-3.060100	-2.823377	0.869645
N	-1.999092	-2.970039	-1.235071
C	-0.471496	-0.075073	0.655233
C	0.957543	-0.389836	0.212263
C	-0.998370	1.204703	-0.010260
C	-1.341388	-1.274258	0.306223
C	1.451526	0.017306	-1.021968
C	1.770711	-1.161117	1.037702
C	-0.382304	2.441883	0.199933
C	-2.127663	1.204932	-0.824207
C	-2.298516	-1.776802	1.174815
C	-1.238720	-1.933896	-0.911203
C	2.730650	-0.330891	-1.430672
C	3.054373	-1.511051	0.649902
C	-0.848545	3.609598	-0.379488
C	-2.612506	2.365482	-1.410775
C	3.511710	-1.088017	-0.582300
C	-1.970725	3.571197	-1.192349
C	-2.872638	-3.364929	-0.320954
H	0.845352	0.616555	-1.689328
H	1.412906	-1.502423	1.999744
H	-2.657167	0.282868	-1.014607
H	0.110917	0.679385	2.359670
H	-2.470985	-1.333790	2.145985
H	-0.521838	-1.619286	-1.660641
H	3.109734	-0.011098	-2.392077
H	3.684591	-2.105578	1.297889
H	-0.340196	4.545870	-0.194524
H	-3.492986	2.318340	-2.036542
H	-2.335029	4.483070	-1.645054
H	-3.492692	-4.215449	-0.574924

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	1.740708
F2	C20	1.342170
O3	C6	1.409782
O3	H26	0.964526
N4	C14	1.329834
N4	C22	1.321343
N5	C15	1.325386
N5	C22	1.324625
C6	C8	1.535677
C6	C7	1.528872
C6	C9	1.522027
C7	C11	1.391929
C7	C10	1.390363
C8	C12	1.397975
C8	C13	1.392053
C9	C15	1.388448
C9	C14	1.386758
C10	C16	1.387241
C10	H23	1.082551
C11	C17	1.385868
C11	H24	1.081683
C12	C18	1.384438
C13	C19	1.387808
C13	H25	1.080198
C14	H27	1.081285
C15	H28	1.083770
C16	C20	1.379503
C16	H29	1.081791
C17	C20	1.380738
C17	H30	1.081908
C18	C21	1.386184
C18	H31	1.081312
C19	C21	1.383236
C19	H32	1.081227
C21	H33	1.081282
C22	H34	1.082752

Solvation input


CPCM Dielectric	-0.02438526Eh
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	-1399.88409646	Eh
Nuclear Repulsion	1899.18786746	Eh
Electronic Energy	-3299.07196392	Eh
One Electron Energy	-5689.26261685	Eh
Two Electron Energy	2390.19065293	Eh
Potential Energy	-2795.26344438	Eh
Kinetic Energy	1395.37934793	Eh
Virial Ratio	2.00322833
Dispersion correction	-0.019258160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.48842	11.43187	-0.05655
y	-0.30489	2.04932	1.74443
z	-3.96976	3.42671	-0.54304
μ [Debye]			4.64609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1399.88409646	Eh
Final Single Point Energy	-1399.90335462
CPCM Dielectric	-0.02438526	Eh
Nuclear Repulsion	1899.18786746	Eh
Dispersion correction	-0.019258160	Eh

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