propiconazole_RS_CONF302_water

Title:	propiconazole_RS_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206913
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF302_water
Cl	-0.221319	-0.295713	-2.004954
Cl	4.952671	-0.025352	-0.833601
O	-1.689595	-0.520318	0.470276
O	-0.798241	-0.123438	2.459911
N	-1.177935	2.350354	-0.202408
N	-2.199940	2.282134	-1.060399
N	-0.447375	3.318874	-2.005697
C	-0.767806	0.287928	1.117979
C	-1.545896	-1.821016	1.030335
C	-1.080665	-1.518192	2.465162
C	-2.857998	-2.567911	0.932598
C	-1.232781	1.747412	1.102016
C	0.653200	0.149991	0.561272
C	-2.746383	-3.997725	1.448148
C	0.975318	-0.081401	-0.775700
C	1.715343	0.338721	1.444382
C	-4.065024	-4.747712	1.343390
C	2.293999	-0.140502	-1.207875
C	3.037021	0.291431	1.039424
C	-0.142801	2.960438	-0.783478
C	3.313396	0.046333	-0.293942
C	-1.712955	2.872666	-2.119261
H	-0.767636	-2.373148	0.488077
H	-1.859702	-1.705997	3.207152
H	-0.195048	-2.095854	2.737580
H	-3.180677	-2.587166	-0.112065
H	-3.624153	-2.026816	1.496840
H	-0.603016	2.328435	1.773547
H	-2.257151	1.804969	1.465962
H	-2.414166	-3.996484	2.490420
H	-1.975884	-4.528934	0.882771
H	1.509745	0.531403	2.487938
H	-4.402807	-4.810956	0.307535
H	-3.975133	-5.765505	1.723473
H	-4.849771	-4.250360	1.915955
H	2.514216	-0.325231	-2.250042
H	3.831723	0.443394	1.755911
H	0.791481	3.142855	-0.275523
H	-2.301441	2.997361	-3.014627

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	1.728854
Cl2	C21	1.727308
O3	C9	1.423422
O3	C8	1.386534
O4	C10	1.423070
O4	C8	1.403898
N5	C12	1.438078
N5	N6	1.336150
N5	C20	1.334671
N6	C22	1.306549
N7	C22	1.346733
N7	C20	1.309603
C8	C13	1.532386
C8	C12	1.531845
C9	C10	1.538464
C9	C11	1.512950
C9	H23	1.097535
C10	H24	1.092117
C10	H25	1.091889
C11	C14	1.524014
C11	H27	1.094599
C11	H26	1.093532
C12	H28	1.088644
C12	H29	1.088625
C13	C15	1.394560
C13	C16	1.394148
C14	C17	1.520615
C14	H30	1.093938
C14	H31	1.093391
C15	C18	1.388952
C16	C19	1.383134
C16	H32	1.080928
C17	H33	1.091372
C17	H35	1.091338
C17	H34	1.090159
C18	C21	1.381793
C18	H36	1.081079
C19	C21	1.383590
C19	H37	1.080739
C20	H38	1.078970
C22	H39	1.078677

Solvation input


CPCM Dielectric	-0.03187037Eh
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	-1817.03359407	Eh
Nuclear Repulsion	2200.28456567	Eh
Electronic Energy	-4017.31815974	Eh
One Electron Energy	-6866.32699346	Eh
Two Electron Energy	2849.00883372	Eh
Potential Energy	-3628.96714496	Eh
Kinetic Energy	1811.93355089	Eh
Virial Ratio	2.00281470
Dispersion correction	-0.022503813	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.71415	29.15104	0.43689
y	-21.00884	19.71320	-1.29564
z	19.64959	-17.28585	2.36374
μ [Debye]			6.94093

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03359407	Eh
Final Single Point Energy	-1817.05609788
CPCM Dielectric	-0.03187037	Eh
Nuclear Repulsion	2200.28456567	Eh
Dispersion correction	-0.022503813	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License