fenarimol_CONF5_water

Title:	fenarimol_CONF5_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/437700
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF5_water
Cl	0.746332	0.601315	-2.122997
Cl	-5.247044	0.439655	-0.102094
O	0.842952	-0.395163	2.297724
N	1.395922	-3.840937	-0.020942
N	3.175149	-2.521846	-0.839787
C	0.673719	-0.260960	0.900810
C	-0.823057	-0.134986	0.595448
C	1.346500	1.055712	0.508436
C	1.341365	-1.471800	0.260814
C	-1.556193	0.774603	1.356880
C	-1.488352	-0.860347	-0.384009
C	1.386330	1.529985	-0.804524
C	1.914430	1.868121	1.487965
C	0.807467	-2.743126	0.433478
C	2.569711	-1.433169	-0.380835
C	-2.911724	0.959097	1.149210
C	-2.849534	-0.693959	-0.600473
C	1.953212	2.753522	-1.126767
C	2.482875	3.094643	1.179382
C	-3.550866	0.217125	0.167689
C	2.500984	3.543308	-0.130043
C	2.549485	-3.670631	-0.647364
H	-1.072861	1.363975	2.124871
H	-0.963905	-1.566139	-1.012338
H	1.913333	1.548146	2.518293
H	0.290449	-1.122004	2.610314
H	-0.129310	-2.893162	0.959509
H	3.102612	-0.501140	-0.525304
H	-3.458979	1.673228	1.748680
H	-3.345992	-1.272682	-1.366697
H	1.965690	3.085627	-2.155670
H	2.909703	3.695450	1.970644
H	2.938952	4.498962	-0.383139
H	3.032428	-4.560901	-1.030502

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	1.735049
Cl2	C20	1.731855
O3	C6	1.413513
O3	H26	0.965023
N4	C22	1.323675
N4	C14	1.325883
N5	C22	1.322191
N5	C15	1.327558
C6	C9	1.523640
C6	C7	1.532793
C6	C8	1.529777
C7	C10	1.394496
C7	C11	1.388561
C8	C12	1.396562
C8	C13	1.393567
C9	C15	1.386376
C9	C14	1.389651
C10	C16	1.383701
C10	H23	1.082026
C11	H24	1.080733
C11	C17	1.388293
C12	C18	1.386448
C13	H25	1.078870
C13	C19	1.386618
C14	H27	1.084791
C15	H28	1.083297
C16	H29	1.081127
C16	C20	1.386509
C17	H30	1.080967
C17	C20	1.382756
C18	C21	1.384657
C18	H31	1.081245
C19	C21	1.384277
C19	H32	1.081317
C21	H33	1.081272
C22	H34	1.082871

Solvation input


CPCM Dielectric	-0.02702808Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.23584443	Eh
Nuclear Repulsion	2020.28682484	Eh
Electronic Energy	-3780.52266928	Eh
One Electron Energy	-6427.60953054	Eh
Two Electron Energy	2647.08686126	Eh
Potential Energy	-3515.59086799	Eh
Kinetic Energy	1755.35502355	Eh
Virial Ratio	2.00278053
Dispersion correction	-0.020068188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77988	-12.72443	0.05545
y	2.27189	-1.21791	1.05398
z	8.16402	-7.32528	0.83874
μ [Debye]			3.42665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23584443	Eh
Final Single Point Energy	-1760.25591262
CPCM Dielectric	-0.02702808	Eh
Nuclear Repulsion	2020.28682484	Eh
Dispersion correction	-0.020068188	Eh

Report data

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