fenarimol_CONF12_water

Title:	fenarimol_CONF12_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212653
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C17H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
fenarimol_CONF12_water
Cl	-0.242872	2.783591	1.078662
Cl	-5.057921	-0.562326	-0.580652
O	0.970663	0.112615	2.035526
N	1.735819	-3.162992	-1.375474
N	2.341290	-3.558499	0.872481
C	0.831530	-0.093624	0.651483
C	-0.662841	-0.156822	0.347224
C	1.530014	1.050416	-0.086109
C	1.378279	-1.466455	0.262789
C	-1.163010	0.222072	-0.892344
C	-1.540484	-0.677575	1.291920
C	1.109476	2.375585	0.077150
C	2.659580	0.843050	-0.873291
C	1.305405	-1.958225	-1.036163
C	1.912576	-2.340038	1.194265
C	-2.511719	0.097524	-1.188174
C	-2.892046	-0.802603	1.013310
C	1.758399	3.428636	-0.547702
C	3.323446	1.888798	-1.498648
C	-3.368485	-0.410991	-0.227351
C	2.867652	3.185468	-1.342312
C	2.235444	-3.905176	-0.396454
H	-0.510816	0.639004	-1.649268
H	-1.185431	-0.997241	2.261548
H	3.051022	-0.155430	-1.005371
H	1.904332	0.249011	2.236188
H	0.887461	-1.361819	-1.839403
H	1.998266	-2.070728	2.238562
H	-2.883636	0.404090	-2.155971
H	-3.562584	-1.204101	1.760526
H	1.401312	4.439480	-0.406887
H	4.196367	1.681764	-2.102010
H	3.371139	4.011658	-1.825423
H	2.587875	-4.892823	-0.666063

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	1.731572
Cl2	C20	1.732604
O3	C6	1.406225
O3	H26	0.964680
N4	C22	1.326251
N4	C14	1.323575
N5	C15	1.331160
N5	C22	1.319691
C6	C8	1.529951
C6	C9	1.527967
C6	C7	1.526339
C7	C11	1.390644
C7	C10	1.389337
C8	C12	1.399849
C8	C13	1.392327
C9	C14	1.390836
C9	C15	1.384293
C10	C16	1.386378
C10	H23	1.082646
C11	C17	1.385632
C11	H24	1.080938
C12	C18	1.385806
C13	C19	1.387580
C13	H25	1.080571
C14	H27	1.084238
C15	H28	1.081863
C16	C20	1.384130
C16	H29	1.081173
C17	C20	1.385494
C17	H30	1.081274
C18	C21	1.385993
C18	H31	1.081270
C19	C21	1.383308
C19	H32	1.081157
C21	H33	1.081427
C22	H34	1.082748

Solvation input


CPCM Dielectric	-0.02958721Eh
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	-1760.23663983	Eh
Nuclear Repulsion	2010.05358194	Eh
Electronic Energy	-3770.29022177	Eh
One Electron Energy	-6407.14011499	Eh
Two Electron Energy	2636.84989321	Eh
Potential Energy	-3515.59132270	Eh
Kinetic Energy	1755.35468287	Eh
Virial Ratio	2.00278118
Dispersion correction	-0.019852431	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.67393	-15.86974	1.80419
y	-2.38544	3.64072	1.25528
z	-3.62457	3.20019	-0.42438
μ [Debye]			5.68984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.23663983	Eh
Final Single Point Energy	-1760.25649226
CPCM Dielectric	-0.02958721	Eh
Nuclear Repulsion	2010.05358194	Eh
Dispersion correction	-0.019852431	Eh

Report data

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