penconazole_CONF21_water

Title:	penconazole_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465692
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C13H16Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
penconazole_CONF21_water
Cl	0.315420	-0.192279	-2.159140
Cl	-4.076188	-1.614716	0.524657
N	2.345087	-0.719537	0.590883
N	3.131367	-0.956438	-0.463841
N	2.024084	-2.784624	-0.060443
C	1.133036	1.429581	0.381095
C	1.072644	2.830782	0.998670
C	2.158976	0.604322	1.166800
C	-0.192525	0.707924	0.364800
C	0.062687	3.766091	0.343770
C	-0.632791	-0.061509	-0.709755
C	-1.007493	0.720552	1.496812
C	0.293571	3.982827	-1.144157
C	-1.822955	-0.775066	-0.679548
C	-2.197564	0.020040	1.563355
C	1.674940	-1.841167	0.801853
C	-2.595297	-0.725483	0.465344
C	2.925331	-2.205478	-0.836049
H	1.505177	1.534564	-0.639870
H	0.864367	2.760777	2.069461
H	2.072155	3.266682	0.915392
H	1.840195	0.447256	2.196254
H	3.128802	1.099676	1.185973
H	-0.952428	3.395844	0.508482
H	0.117563	4.727417	0.859620
H	-0.699093	1.291569	2.362980
H	1.308552	4.334269	-1.340744
H	-0.395071	4.730268	-1.539589
H	0.142493	3.070112	-1.723296
H	-2.133385	-1.359815	-1.534242
H	-2.800862	0.054408	2.459577
H	0.957398	-1.940290	1.601419
H	3.450374	-2.657966	-1.661495
H	3.754652	-0.245307	-0.837128

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C11	1.736929
Cl2	C17	1.728378
N3	C16	1.323503
N3	N4	1.336713
N3	C8	1.455651
N4	C18	1.319504
N4	H34	1.016629
N5	C16	1.324978
N5	C18	1.322581
C6	H19	1.091733
C6	C8	1.533277
C6	C7	1.532452
C6	C9	1.509360
C7	H20	1.093103
C7	H21	1.093602
C7	C10	1.524372
C8	H22	1.089067
C8	H23	1.089177
C9	C12	1.394913
C9	C11	1.393029
C10	H24	1.093010
C10	C13	1.521252
C10	H25	1.092365
C11	C14	1.388008
C12	H26	1.082321
C12	C15	1.382539
C13	H29	1.091456
C13	H28	1.090533
C13	H27	1.091945
C14	C17	1.381936
C14	H30	1.081111
C15	C17	1.385505
C15	H31	1.080909
C16	H32	1.078887
C18	H33	1.077857

Solvation input


CPCM Dielectric	-0.11801559Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1589.60045435	Eh
Nuclear Repulsion	1626.32603053	Eh
Electronic Energy	-3215.92648489	Eh
One Electron Energy	-5388.55728119	Eh
Two Electron Energy	2172.63079631	Eh
Potential Energy	-3174.82286249	Eh
Kinetic Energy	1585.22240814	Eh
Virial Ratio	2.00276179

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	16.73751	-11.12341	5.61410
y	25.40813	-24.94242	0.46571
z	6.83961	-5.77542	1.06419
μ [Debye]			14.57219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60045435	Eh
Dispersion correction	-0.01980016	Eh
Final Single Point Energy	-1589.62025451	Eh
CPCM Dielectric	-0.11801559	Eh
Nuclear Repulsion	1626.32603053	Eh

Report data

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