propiconazole_RS_CONF245_water

Title:	propiconazole_RS_CONF245_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206932
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_CONF245_water
Cl	1.548694	2.185976	1.197702
Cl	5.640809	-0.926973	-0.200188
O	-0.999532	-1.021765	-0.694959
O	-0.782216	0.393636	1.037217
N	-2.018018	1.617735	-1.164566
N	-2.957104	1.007777	-1.893852
N	-3.898618	2.414506	-0.419278
C	-0.313191	0.106996	-0.253893
C	-1.634683	-1.664525	0.408946
C	-1.837565	-0.497049	1.361764
C	-2.889444	-2.351828	-0.094041
C	-0.628774	1.252321	-1.230374
C	1.191546	-0.133599	-0.210514
C	-3.572868	-3.259357	0.924041
C	2.085009	0.739829	0.408536
C	1.727411	-1.254517	-0.835727
C	-4.217481	-2.547354	2.105328
C	3.451305	0.504943	0.417674
C	3.087509	-1.515694	-0.840598
C	-2.595500	2.437767	-0.284493
C	3.939533	-0.628360	-0.208794
C	-4.059676	1.518709	-1.412877
H	-0.951648	-2.403072	0.848943
H	-2.812077	-0.016041	1.217080
H	-1.743190	-0.776934	2.410341
H	-2.611346	-2.959925	-0.958445
H	-3.592520	-1.594530	-0.455989
H	-0.390054	0.948103	-2.247974
H	-0.032569	2.134474	-1.006450
H	-2.857503	-4.002312	1.288156
H	-4.343865	-3.822642	0.394138
H	1.069781	-1.951473	-1.334797
H	-3.484582	-2.103826	2.779978
H	-4.890464	-1.753592	1.775154
H	-4.807415	-3.246398	2.699222
H	4.120595	1.198159	0.907866
H	3.468558	-2.399449	-1.332235
H	-2.035488	3.040547	0.412535
H	-5.025978	1.241024	-1.803570

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	1.732558
Cl2	C21	1.727305
O3	C9	1.426592
O3	C8	1.392733
O4	C10	1.418595
O4	C8	1.403251
N5	C12	1.438005
N5	N6	1.336334
N5	C20	1.334341
N6	C22	1.306925
N7	C22	1.347453
N7	C20	1.310277
C8	C12	1.537816
C8	C13	1.524467
C9	C10	1.520534
C9	C11	1.516511
C9	H23	1.097992
C10	H24	1.096347
C10	H25	1.089383
C11	C14	1.525506
C11	H27	1.094908
C11	H26	1.092847
C12	H28	1.088598
C12	H29	1.088024
C13	C15	1.394409
C13	C16	1.390863
C14	C17	1.522469
C14	H30	1.093759
C14	H31	1.092027
C15	C18	1.386369
C16	C19	1.384956
C16	H32	1.080415
C17	H34	1.091778
C17	H35	1.090594
C17	H33	1.090418
C18	C21	1.383909
C18	H36	1.081104
C19	C21	1.382925
C19	H37	1.080707
C20	H38	1.078334
C22	H39	1.078652

Solvation input


CPCM Dielectric	-0.02620032Eh
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	-1817.03370224	Eh
Nuclear Repulsion	2165.41396253	Eh
Electronic Energy	-3982.44766477	Eh
One Electron Energy	-6796.19470498	Eh
Two Electron Energy	2813.74704021	Eh
Potential Energy	-3628.96049833	Eh
Kinetic Energy	1811.92679610	Eh
Virial Ratio	2.00281849
Dispersion correction	-0.022360319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.56404	39.16026	0.59622
y	-18.95804	17.72948	-1.22856
z	3.86288	-3.58630	0.27658
μ [Debye]			3.54154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03370224	Eh
Final Single Point Energy	-1817.05606256
CPCM Dielectric	-0.02620032	Eh
Nuclear Repulsion	2165.41396253	Eh
Dispersion correction	-0.022360319	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License