propiconazole_RS_CONF204_water

Title:	propiconazole_RS_CONF204_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434555
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF204_water
Cl	0.713296	-0.920123	-2.124779
Cl	5.611857	-0.615068	-0.056799
O	-1.098139	-0.546314	0.146085
O	-0.610015	0.849331	1.805010
N	-2.081426	1.967486	-0.436383
N	-2.727587	2.665958	0.501166
N	-4.183125	1.748145	-0.941308
C	-0.300810	0.539285	0.479689
C	-1.374773	-1.304326	1.319555
C	-0.922980	-0.370455	2.454789
C	-2.842429	-1.681247	1.385532
C	-0.662959	1.741212	-0.397043
C	1.186168	0.220797	0.320436
C	-3.295038	-2.743610	0.387615
C	1.711482	-0.426472	-0.797338
C	2.084465	0.617526	1.306273
C	-3.311895	-2.317864	-1.074112
C	3.067649	-0.689328	-0.920059
C	3.443293	0.369096	1.210558
C	-2.960701	1.413812	-1.270892
C	3.921834	-0.290362	0.092806
C	-3.976475	2.508656	0.150727
H	-0.765050	-2.214832	1.316365
H	-1.707892	-0.176946	3.186635
H	-0.053271	-0.773181	2.981365
H	-3.450754	-0.775199	1.289524
H	-3.022362	-2.066211	2.393314
H	-0.316910	1.589551	-1.417753
H	-0.167519	2.633783	-0.019144
H	-4.302947	-3.058057	0.671108
H	-2.663873	-3.630508	0.504438
H	1.719452	1.139293	2.179648
H	-3.919069	-1.422256	-1.217483
H	-2.314889	-2.105400	-1.457375
H	-3.741675	-3.105351	-1.695337
H	3.447705	-1.196762	-1.795639
H	4.110968	0.688432	1.998196
H	-2.665925	0.803204	-2.108707
H	-4.778740	2.971006	0.704057

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	C15	1.732676
Cl2	C21	1.727424
O3	C8	1.387642
O3	C9	1.424128
O4	C8	1.395784
O4	C10	1.417052
N5	C20	1.332698
N5	N6	1.335809
N5	C12	1.436940
N6	C22	1.306626
N7	C22	1.346708
N7	C20	1.309475
C8	C13	1.529019
C8	C12	1.531156
C9	C11	1.516719
C9	C10	1.537852
C9	H23	1.095807
C10	H25	1.093556
C10	H24	1.090473
C11	C14	1.526207
C11	H27	1.093708
C11	H26	1.095536
C12	H28	1.088393
C12	H29	1.088555
C13	C16	1.391476
C13	C15	1.394393
C14	H30	1.093218
C14	H31	1.094808
C14	C17	1.522560
C15	C18	1.386846
C16	C19	1.384663
C16	H32	1.080860
C17	H34	1.089060
C17	H33	1.091480
C17	H35	1.091223
C18	H36	1.081005
C18	C21	1.383727
C19	H37	1.080805
C19	C21	1.383205
C20	H38	1.077807
C22	H39	1.078689

Solvation input


CPCM Dielectric	-0.02652576Eh
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	-1817.03275248	Eh
Nuclear Repulsion	2198.32506943	Eh
Electronic Energy	-4015.35782191	Eh
One Electron Energy	-6861.96238333	Eh
Two Electron Energy	2846.60456142	Eh
Potential Energy	-3628.97621477	Eh
Kinetic Energy	1811.94346229	Eh
Virial Ratio	2.00280875
Dispersion correction	-0.023513434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.45515	32.68557	1.23043
y	-7.93922	7.01191	-0.92731
z	9.80635	-8.98325	0.82310
μ [Debye]			4.44004

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03275248	Eh
Final Single Point Energy	-1817.05626591
CPCM Dielectric	-0.02652576	Eh
Nuclear Repulsion	2198.32506943	Eh
Dispersion correction	-0.023513434	Eh

Report data

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