propiconazole_RS_CONF34_water

Title:	propiconazole_RS_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434532
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF34_water
Cl	1.158002	-0.288119	-2.421102
Cl	5.762013	-0.437922	0.248663
O	-0.938403	-0.556157	-0.362561
O	-0.669323	0.427199	1.642377
N	-1.928692	2.073602	-0.327319
N	-2.542230	2.675934	0.696143
N	-4.043311	1.984055	-0.822489
C	-0.220545	0.429240	0.312932
C	-1.541484	-1.428180	0.587850
C	-1.727404	-0.506722	1.780424
C	-2.823561	-1.993774	0.017914
C	-0.517658	1.797519	-0.321852
C	1.282250	0.171461	0.277528
C	-3.558889	-2.887989	1.009398
C	1.968140	-0.136312	-0.897416
C	2.036840	0.287558	1.441186
C	-4.857095	-3.428723	0.430530
C	3.341468	-0.328399	-0.914781
C	3.408908	0.101563	1.452538
C	-2.835971	1.655163	-1.211394
C	4.050496	-0.206439	0.266815
C	-3.800629	2.600777	0.350412
H	-0.848485	-2.241783	0.839302
H	-2.698597	0.002260	1.754073
H	-1.629096	-1.017029	2.738114
H	-2.595650	-2.566022	-0.885400
H	-3.474172	-1.166919	-0.285238
H	-0.154715	1.837703	-1.346895
H	-0.009618	2.582326	0.235313
H	-3.780186	-2.330869	1.924649
H	-2.912377	-3.718633	1.305705
H	1.547279	0.530797	2.372576
H	-5.372703	-4.074015	1.142266
H	-5.539042	-2.618138	0.167083
H	-4.676307	-4.013019	-0.473550
H	3.846255	-0.567435	-1.840290
H	3.962212	0.199484	2.375741
H	-2.576508	1.143228	-2.123983
H	-4.580890	3.016552	0.968295

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	1.732336
Cl2	C21	1.727196
O3	C9	1.423872
O3	C8	1.393778
O4	C8	1.403150
O4	C10	1.418027
N5	C20	1.334105
N5	N6	1.336678
N5	C12	1.437800
N6	C22	1.307190
N7	C22	1.347196
N7	C20	1.310377
C8	C12	1.537340
C8	C13	1.525155
C9	H23	1.097919
C9	C11	1.512761
C9	C10	1.518514
C10	H25	1.089609
C10	H24	1.096801
C11	H27	1.094936
C11	H26	1.093338
C11	C14	1.524260
C12	H29	1.088329
C12	H28	1.088143
C13	C16	1.391756
C13	C15	1.394870
C14	C17	1.520796
C14	H31	1.093501
C14	H30	1.094093
C15	C18	1.386805
C16	C19	1.384664
C16	H32	1.079964
C17	H33	1.090331
C17	H34	1.091560
C17	H35	1.091534
C18	H36	1.080979
C18	C21	1.383389
C19	H37	1.080758
C19	C21	1.382910
C20	H38	1.078062
C22	H39	1.078636

Solvation input


CPCM Dielectric	-0.02549056Eh
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	-1817.03590813	Eh
Nuclear Repulsion	2156.79266714	Eh
Electronic Energy	-3973.82857527	Eh
One Electron Energy	-6778.89068538	Eh
Two Electron Energy	2805.06211012	Eh
Potential Energy	-3628.96380139	Eh
Kinetic Energy	1811.92789326	Eh
Virial Ratio	2.00281910
Dispersion correction	-0.021823445	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-38.86565	39.45642	0.59077
y	-13.25383	12.19532	-1.05851
z	11.20997	-10.70766	0.50231
μ [Debye]			3.33525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03590813	Eh
Final Single Point Energy	-1817.05773157
CPCM Dielectric	-0.02549056	Eh
Nuclear Repulsion	2156.79266714	Eh
Dispersion correction	-0.021823445	Eh

Report data

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