penconazole_CONF43_water

Title:	penconazole_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/435268
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H15Cl2N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
penconazole_CONF43_water
Cl	0.463633	0.306315	2.515210
Cl	3.934244	3.308429	-0.213340
N	-1.315385	-2.839009	-0.718206
N	-1.623146	-3.393289	0.455804
N	-2.989891	-4.155379	-1.153216
C	-0.774553	-0.470893	-0.254179
C	-1.947287	0.110847	-1.051155
C	-0.302276	-1.814297	-0.826081
C	0.404740	0.469732	-0.206662
C	-2.471510	1.441833	-0.522562
C	1.019134	0.879767	0.974150
C	0.946822	0.961958	-1.393852
C	-3.041884	1.364198	0.886054
C	2.099541	1.751430	0.987478
C	2.027519	1.824762	-1.418502
C	-2.140911	-3.293012	-1.659304
C	2.592375	2.218236	-0.216635
C	-2.625282	-4.172585	0.141019
H	-1.111238	-0.664509	0.765116
H	-1.659110	0.224915	-2.100388
H	-2.769161	-0.611371	-1.044611
H	0.586732	-2.162977	-0.301983
H	-0.044422	-1.721952	-1.881356
H	-1.682430	2.197976	-0.559863
H	-3.251114	1.790075	-1.204116
H	0.508891	0.667692	-2.339196
H	-3.490553	2.314316	1.178010
H	-2.279774	1.129976	1.630582
H	-3.817594	0.599070	0.957294
H	2.545492	2.056673	1.923540
H	2.416037	2.184777	-2.360556
H	-2.080799	-2.980507	-2.689829
H	-3.112608	-4.787589	0.881117

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	C11	1.735596
Cl2	C17	1.728914
N3	C8	1.445013
N3	N4	1.334257
N3	C16	1.331645
N4	C18	1.307925
N5	C16	1.311705
N5	C18	1.344723
C6	C9	1.509227
C6	H19	1.090782
C6	C8	1.534553
C6	C7	1.532611
C7	H20	1.094051
C7	H21	1.094129
C7	C10	1.525039
C8	H23	1.090239
C8	H22	1.089308
C9	C11	1.392812
C9	C12	1.394833
C10	C13	1.521694
C10	H24	1.093522
C10	H25	1.092507
C11	C14	1.388255
C12	C15	1.383092
C12	H26	1.082613
C13	H27	1.090535
C13	H28	1.090868
C13	H29	1.091889
C14	C17	1.382274
C14	H30	1.080860
C15	C17	1.385052
C15	H31	1.080751
C16	H32	1.078543
C18	H33	1.078639

Solvation input


CPCM Dielectric	-0.02441042Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
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	-1589.15695435	Eh
Nuclear Repulsion	1534.83387259	Eh
Electronic Energy	-3123.99082694	Eh
One Electron Energy	-5226.23801048	Eh
Two Electron Energy	2102.24718354	Eh
Potential Energy	-3174.07061457	Eh
Kinetic Energy	1584.91366021	Eh
Virial Ratio	2.00267730
Dispersion correction	-0.017165667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.10289	24.56729	0.46440
y	-4.61354	5.54819	0.93465
z	-9.79392	8.22353	-1.57039
μ [Debye]			4.79272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.15695435	Eh
Final Single Point Energy	-1589.17412002
CPCM Dielectric	-0.02441042	Eh
Nuclear Repulsion	1534.83387259	Eh
Dispersion correction	-0.017165667	Eh

Report data

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