propiconazole_RS_CONF143_water

Title:	propiconazole_RS_CONF143_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206968
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_CONF143_water
Cl	1.553084	2.165564	1.153864
Cl	5.562849	-1.091074	-0.149326
O	-1.081826	-1.006469	-0.683890
O	-0.834226	0.445912	1.017029
N	-1.968446	1.710388	-1.202471
N	-2.967625	1.142945	-1.884630
N	-3.764358	2.685686	-0.460384
C	-0.359066	0.109472	-0.260095
C	-1.785753	-1.567655	0.422272
C	-1.966689	-0.355261	1.315973
C	-3.075509	-2.192419	-0.067322
C	-0.611730	1.238046	-1.274129
C	1.135145	-0.182350	-0.189720
C	-3.976390	-2.688300	1.060562
C	2.050720	0.682594	0.408533
C	1.641551	-1.336748	-0.777058
C	-3.371913	-3.800459	1.904911
C	3.410320	0.412248	0.427362
C	2.994194	-1.634903	-0.769648
C	-2.460654	2.612554	-0.352725
C	3.869104	-0.751165	-0.164704
C	-4.015500	1.761918	-1.407942
H	-1.150154	-2.312947	0.915788
H	-2.899052	0.179004	1.095066
H	-1.953911	-0.596012	2.378868
H	-2.841517	-3.024560	-0.737173
H	-3.613584	-1.447236	-0.659918
H	-0.413134	0.878922	-2.282539
H	0.049757	2.083238	-1.095942
H	-4.906120	-3.045336	0.612793
H	-4.263066	-1.851700	1.704987
H	0.969414	-2.030957	-1.260068
H	-3.073803	-4.649420	1.286673
H	-2.491180	-3.471401	2.458378
H	-4.091991	-4.165303	2.637845
H	4.097138	1.101618	0.897996
H	3.351445	-2.542559	-1.234748
H	-1.838541	3.199888	0.303661
H	-5.008946	1.543713	-1.767003

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	1.732732
Cl2	C21	1.727584
O3	C9	1.426197
O3	C8	1.395460
O4	C10	1.419055
O4	C8	1.403572
N5	C12	1.438374
N5	N6	1.336298
N5	C20	1.333507
N6	C22	1.307058
N7	C22	1.346954
N7	C20	1.310184
C8	C12	1.538110
C8	C13	1.524067
C9	C10	1.517016
C9	C11	1.514432
C9	H23	1.096816
C10	H24	1.097060
C10	H25	1.089895
C11	C14	1.526305
C11	H27	1.093614
C11	H26	1.093577
C12	H28	1.088715
C12	H29	1.087964
C13	C15	1.394386
C13	C16	1.390700
C14	C17	1.521583
C14	H31	1.094242
C14	H30	1.091957
C15	C18	1.386345
C16	C19	1.385133
C16	H32	1.080274
C17	H33	1.091706
C17	H34	1.091007
C17	H35	1.090328
C18	C21	1.383674
C18	H36	1.080947
C19	C21	1.382902
C19	H37	1.080641
C20	H38	1.078345
C22	H39	1.078644

Solvation input


CPCM Dielectric	-0.02602068Eh
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	-1817.03430454	Eh
Nuclear Repulsion	2163.43089496	Eh
Electronic Energy	-3980.46519950	Eh
One Electron Energy	-6792.19946094	Eh
Two Electron Energy	2811.73426144	Eh
Potential Energy	-3628.96566709	Eh
Kinetic Energy	1811.93136255	Eh
Virial Ratio	2.00281630
Dispersion correction	-0.022220615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.49905	37.97727	0.47822
y	-20.09203	18.88841	-1.20362
z	3.57199	-3.29693	0.27506
μ [Debye]			3.36541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03430454	Eh
Final Single Point Energy	-1817.05652515
CPCM Dielectric	-0.02602068	Eh
Nuclear Repulsion	2163.43089496	Eh
Dispersion correction	-0.022220615	Eh

Report data

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