propiconazole_RS_CONF39_water

Title:	propiconazole_RS_CONF39_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206897
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_CONF39_water
Cl	1.600848	1.978827	1.815458
Cl	4.543824	-0.223306	-2.039135
O	-1.474592	-1.089667	0.604184
O	-0.599928	0.049486	2.325767
N	-1.539968	1.409034	-0.921562
N	-0.665511	2.159679	-1.598255
N	-1.926920	0.957664	-3.012108
C	-0.713947	0.040407	0.935749
C	-1.648135	-1.912055	1.761661
C	-0.645049	-1.308025	2.733872
C	-3.082935	-1.850718	2.258518
C	-1.484474	1.299071	0.513735
C	0.641373	-0.038036	0.235583
C	-4.132654	-2.230861	1.219813
C	1.710200	0.796552	0.554533
C	0.821272	-0.921736	-0.824083
C	-4.032313	-3.671786	0.739708
C	2.913767	0.742396	-0.131407
C	2.007703	-0.991993	-1.534111
C	-2.270988	0.690978	-1.776149
C	3.048836	-0.156016	-1.174888
C	-0.941187	1.858982	-2.839195
H	-1.372562	-2.935930	1.498187
H	-0.963755	-1.350026	3.774616
H	0.339894	-1.779733	2.650270
H	-3.291321	-0.845884	2.639711
H	-3.161163	-2.526623	3.116019
H	-1.013296	2.199627	0.898965
H	-2.497470	1.250782	0.913501
H	-4.071788	-1.550915	0.365616
H	-5.120302	-2.068323	1.658417
H	0.013775	-1.578530	-1.112636
H	-4.849934	-3.915461	0.060321
H	-3.102082	-3.866873	0.203960
H	-4.082862	-4.371410	1.576569
H	3.728508	1.397670	0.143170
H	2.110203	-1.689743	-2.353131
H	-3.047506	0.012076	-1.462424
H	-0.409921	2.315330	-3.659503

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	1.731954
Cl2	C21	1.728132
O3	C9	1.430452
O3	C8	1.401993
O4	C10	1.418246
O4	C8	1.394716
N5	C12	1.440572
N5	N6	1.336434
N5	C20	1.334284
N6	C22	1.306273
N7	C22	1.346827
N7	C20	1.310381
C8	C12	1.534941
C8	C13	1.527507
C9	C10	1.521916
C9	C11	1.519632
C9	H23	1.092556
C10	H25	1.095267
C10	H24	1.089259
C11	C14	1.524902
C11	H26	1.094726
C11	H27	1.094658
C12	H29	1.090094
C12	H28	1.086928
C13	C15	1.393075
C13	C16	1.391467
C14	C17	1.522115
C14	H30	1.093473
C14	H31	1.092813
C15	C18	1.386369
C16	C19	1.384447
C16	H32	1.080135
C17	H35	1.091955
C17	H34	1.091061
C17	H33	1.090618
C18	C21	1.383561
C18	H36	1.081009
C19	C21	1.382699
C19	H37	1.080812
C20	H38	1.078106
C22	H39	1.078611

Solvation input


CPCM Dielectric	-0.02647749Eh
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	-1817.03276619	Eh
Nuclear Repulsion	2207.59065005	Eh
Electronic Energy	-4024.62341625	Eh
One Electron Energy	-6880.87351560	Eh
Two Electron Energy	2856.25009936	Eh
Potential Energy	-3628.96808446	Eh
Kinetic Energy	1811.93531826	Eh
Virial Ratio	2.00281326
Dispersion correction	-0.023338814	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.26457	36.13708	-1.12749
y	-22.16266	20.48297	-1.67969
z	10.37241	-8.55456	1.81785
μ [Debye]			6.91311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03276619	Eh
Final Single Point Energy	-1817.05610501
CPCM Dielectric	-0.02647749	Eh
Nuclear Repulsion	2207.59065005	Eh
Dispersion correction	-0.023338814	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License