propiconazole_RS_CONF52_water

Title:	propiconazole_RS_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434526
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_CONF52_water
Cl	0.057144	-1.849629	-1.773165
Cl	4.740156	0.241541	-0.331015
O	-1.820194	-1.211293	0.385975
O	-1.602796	0.624371	1.602708
N	-1.351564	2.172114	-0.879816
N	-0.389780	2.422684	-1.773705
N	-0.694242	4.194157	-0.430296
C	-1.263986	0.060403	0.365755
C	-1.641350	-1.713495	1.706885
C	-1.545088	-0.430937	2.554969
C	-2.797661	-2.616883	2.077918
C	-1.938742	0.864243	-0.747884
C	0.255261	0.041527	0.193529
C	-3.007673	-3.803778	1.142888
C	0.913797	-0.757307	-0.737924
C	1.035353	0.914155	0.947005
C	-1.794234	-4.713488	1.003882
C	2.290089	-0.706666	-0.902688
C	2.409362	0.990533	0.801662
C	-1.510362	3.230334	-0.081915
C	3.025779	0.171330	-0.126699
C	-0.035053	3.642173	-1.467174
H	-0.696792	-2.266174	1.760441
H	-2.381650	-0.315052	3.245596
H	-0.615076	-0.396266	3.127881
H	-3.713445	-2.020195	2.128129
H	-2.610057	-2.978911	3.093086
H	-3.002313	0.963933	-0.531283
H	-1.835772	0.352311	-1.701919
H	-3.310792	-3.448022	0.155517
H	-3.851015	-4.385232	1.523102
H	0.561569	1.561474	1.671418
H	-1.433214	-5.049684	1.978096
H	-2.039877	-5.601803	0.421094
H	-0.966124	-4.215665	0.496737
H	2.776470	-1.341154	-1.630426
H	2.982219	1.680440	1.404870
H	-2.235068	3.264403	0.715211
H	0.732419	4.160461	-2.019860

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	1.731689
Cl2	C21	1.727936
O3	C9	1.424428
O3	C8	1.388160
O4	C10	1.422605
O4	C8	1.401037
N5	N6	1.336732
N5	C20	1.334801
N5	C12	1.439691
N6	C22	1.306501
N7	C22	1.346972
N7	C20	1.310105
C8	C13	1.529094
C8	C12	1.530244
C9	C10	1.540606
C9	C11	1.513549
C9	H23	1.095679
C10	H24	1.090977
C10	H25	1.092864
C11	H27	1.093995
C11	H26	1.094175
C11	C14	1.525485
C12	H29	1.087594
C12	H28	1.089971
C13	C15	1.392627
C13	C16	1.392031
C14	H31	1.092647
C14	H30	1.092403
C14	C17	1.522934
C15	C18	1.387044
C16	C19	1.383784
C16	H32	1.080864
C17	H34	1.090452
C17	H33	1.091996
C17	H35	1.091233
C18	C21	1.383574
C18	H36	1.081085
C19	C21	1.383083
C19	H37	1.080739
C20	H38	1.077854
C22	H39	1.078470

Solvation input


CPCM Dielectric	-0.02622281Eh
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	-1817.03357104	Eh
Nuclear Repulsion	2212.50437162	Eh
Electronic Energy	-4029.53794266	Eh
One Electron Energy	-6890.74735650	Eh
Two Electron Energy	2861.20941385	Eh
Potential Energy	-3628.96522143	Eh
Kinetic Energy	1811.93165039	Eh
Virial Ratio	2.00281574
Dispersion correction	-0.023279658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.49538	25.38933	-1.10606
y	-15.76302	14.43796	-1.32506
z	17.27425	-15.49378	1.78047
μ [Debye]			6.30306

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03357104	Eh
Final Single Point Energy	-1817.0568507
CPCM Dielectric	-0.02622281	Eh
Nuclear Repulsion	2212.50437162	Eh
Dispersion correction	-0.023279658	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License