penconazole_CONF23_water

Title:	penconazole_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465693
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_CONF23_water
Cl	0.511566	-0.506443	-2.175795
Cl	-4.181105	-1.477007	0.181713
N	2.380063	-0.771132	0.673629
N	1.564284	-1.809731	0.878575
N	3.133403	-2.477547	-0.473222
C	1.155516	1.344207	0.245192
C	1.075987	2.796010	0.723853
C	2.118524	0.579302	1.156850
C	-0.184812	0.649793	0.191176
C	0.199468	3.674735	-0.157755
C	-0.565419	-0.193089	-0.850165
C	-1.087403	0.784812	1.246041
C	0.201978	5.124487	0.300819
C	-1.789183	-0.847014	-0.871795
C	-2.311699	0.142179	1.262093
C	3.311037	-1.203064	-0.161001
C	-2.654126	-0.667620	0.191343
C	2.037924	-2.825640	0.181448
H	1.595499	1.360780	-0.754133
H	0.730934	2.842905	1.760759
H	2.093755	3.196552	0.728931
H	1.741791	0.505212	2.176815
H	3.087283	1.074081	1.191113
H	0.552178	3.613067	-1.191286
H	-0.826602	3.298342	-0.161911
H	-0.828793	1.414657	2.087302
H	-0.423734	5.744958	-0.341486
H	1.209021	5.544969	0.285076
H	-0.178040	5.218515	1.319613
H	-2.053166	-1.489500	-1.700131
H	-2.985663	0.275159	2.096808
H	4.105143	-0.563302	-0.511986
H	1.568911	-3.796051	0.184358
H	0.756497	-1.750589	1.494209

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	1.736486
Cl2	C17	1.728255
N3	N4	1.336483
N3	C16	1.322832
N3	C8	1.457936
N4	H34	1.017361
N4	C18	1.319997
N5	C16	1.324138
N5	C18	1.322814
C6	C7	1.530743
C6	H19	1.092021
C6	C8	1.530877
C6	C9	1.510499
C7	H20	1.093817
C7	H21	1.093760
C7	C10	1.522391
C8	H22	1.089837
C8	H23	1.088336
C9	C12	1.394862
C9	C11	1.392732
C10	C13	1.520552
C10	H24	1.093798
C10	H25	1.092936
C11	C14	1.387690
C12	H26	1.082268
C12	C15	1.382800
C13	H29	1.091419
C13	H27	1.090438
C13	H28	1.091416
C14	H30	1.081025
C14	C17	1.382234
C15	C17	1.385473
C15	H31	1.081046
C16	H32	1.078467
C18	H33	1.077812

Solvation input


CPCM Dielectric	-0.11680704Eh
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	-1589.60026169	Eh
Nuclear Repulsion	1606.96989903	Eh
Electronic Energy	-3196.57016072	Eh
One Electron Energy	-5349.22662087	Eh
Two Electron Energy	2152.65646015	Eh
Potential Energy	-3174.82838296	Eh
Kinetic Energy	1585.22812126	Eh
Virial Ratio	2.00275805

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	14.59554	-11.25014	3.34540
y	27.57550	-28.23088	-0.65538
z	11.04082	-8.26709	2.77373
μ [Debye]			11.17086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1589.60026169	Eh
Dispersion correction	-0.01895294	Eh
Final Single Point Energy	-1589.61921464	Eh
CPCM Dielectric	-0.11680704	Eh
Nuclear Repulsion	1606.96989903	Eh

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