propiconazole_RS_CONF8_water

Title:	propiconazole_RS_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206868
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_CONF8_water
Cl	1.401453	1.732991	2.029017
Cl	4.668143	-0.103542	-1.756836
O	-1.654999	-0.957694	0.090390
O	-0.927769	-0.115674	2.021128
N	-1.374689	1.737399	-1.084320
N	-0.376319	2.522646	-1.501558
N	-1.426914	1.591702	-3.252284
C	-0.880072	0.071377	0.641251
C	-1.745984	-2.035598	1.027916
C	-0.923419	-1.520106	2.211147
C	-3.204761	-2.306974	1.348963
C	-1.542897	1.413655	0.309079
C	0.544371	0.004896	0.090402
C	-3.396010	-3.558194	2.196568
C	1.604617	0.725775	0.635196
C	0.806079	-0.743006	-1.053145
C	-4.858490	-3.810638	2.528422
C	2.874479	0.693859	0.080543
C	2.062303	-0.789548	-1.633550
C	-1.977504	1.180237	-2.136967
C	3.089301	-0.066991	-1.055109
C	-0.453332	2.405310	-2.800280
H	-1.286206	-2.928183	0.592525
H	-1.365755	-1.738370	3.182501
H	0.096770	-1.916904	2.200319
H	-3.756065	-2.423029	0.411229
H	-3.631903	-1.438840	1.862328
H	-1.108699	2.219924	0.894656
H	-2.605370	1.359188	0.545239
H	-2.827146	-3.473870	3.127249
H	-2.985043	-4.422399	1.666917
H	0.008468	-1.307346	-1.514099
H	-4.980416	-4.716619	3.122753
H	-5.283792	-2.982980	3.098736
H	-5.456884	-3.927897	1.623179
H	3.679674	1.260826	0.526376
H	2.228526	-1.381393	-2.522499
H	-2.815134	0.507515	-2.048295
H	0.220624	2.937310	-3.453096

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	1.731617
Cl2	C21	1.728149
O3	C9	1.431471
O3	C8	1.401052
O4	C10	1.417235
O4	C8	1.393314
N5	C12	1.440370
N5	N6	1.336953
N5	C20	1.334871
N6	C22	1.306284
N7	C22	1.346896
N7	C20	1.310109
C8	C12	1.533423
C8	C13	1.528690
C9	C10	1.530484
C9	C11	1.518139
C9	H23	1.094381
C10	H25	1.094692
C10	H24	1.089417
C11	C14	1.523339
C11	H27	1.095286
C11	H26	1.093961
C12	H29	1.089765
C12	H28	1.086967
C13	C15	1.393050
C13	C16	1.391240
C14	C17	1.520757
C14	H30	1.094022
C14	H31	1.093743
C15	C18	1.386077
C16	C19	1.384606
C16	H32	1.080343
C17	H35	1.091462
C17	H34	1.091402
C17	H33	1.090365
C18	C21	1.383744
C18	H36	1.080998
C19	C21	1.382537
C19	H37	1.080806
C20	H38	1.077980
C22	H39	1.078615

Solvation input


CPCM Dielectric	-0.02657423Eh
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	-1817.03391119	Eh
Nuclear Repulsion	2184.32225573	Eh
Electronic Energy	-4001.35616692	Eh
One Electron Energy	-6834.30044967	Eh
Two Electron Energy	2832.94428276	Eh
Potential Energy	-3628.96724689	Eh
Kinetic Energy	1811.93333570	Eh
Virial Ratio	2.00281499
Dispersion correction	-0.022439933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.14418	36.95672	-1.18746
y	-24.95411	23.01117	-1.94295
z	11.97909	-10.63130	1.34779
μ [Debye]			6.72575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03391119	Eh
Final Single Point Energy	-1817.05635112
CPCM Dielectric	-0.02657423	Eh
Nuclear Repulsion	2184.32225573	Eh
Dispersion correction	-0.022439933	Eh

Report data

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