propiconazole_RS_CONF289_water

Title:	propiconazole_RS_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206923
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_CONF289_water
Cl	1.761780	2.397486	0.893955
Cl	5.475713	-1.135401	-0.550567
O	-1.146219	-0.931852	-0.026545
O	-0.690440	0.781911	1.316281
N	-2.218911	1.431058	-1.057656
N	-2.801795	2.317329	-0.246380
N	-4.346216	1.200079	-1.433195
C	-0.385927	0.233753	0.073809
C	-1.452126	-1.411956	1.286184
C	-0.866675	-0.317868	2.188584
C	-2.945880	-1.619030	1.464658
C	-0.802687	1.186193	-1.048383
C	1.106468	-0.084523	-0.056569
C	-3.532503	-2.840066	0.762171
C	2.114841	0.814642	0.286071
C	1.502317	-1.314670	-0.573065
C	-3.540138	-2.799403	-0.758560
C	3.457862	0.500141	0.140333
C	2.834590	-1.655756	-0.732144
C	-3.149540	0.765209	-1.740785
C	3.804262	-0.739225	-0.367389
C	-4.069118	2.141172	-0.510634
H	-0.930053	-2.360316	1.451978
H	-1.535821	-0.017378	2.994275
H	0.085861	-0.629031	2.630249
H	-3.478642	-0.708440	1.171181
H	-3.118356	-1.740526	2.537926
H	-0.529136	0.747710	-2.007833
H	-0.279900	2.136503	-0.964200
H	-4.560994	-2.960889	1.111687
H	-2.997385	-3.732158	1.102214
H	0.751196	-2.035151	-0.863226
H	-4.068315	-1.919434	-1.127078
H	-2.536846	-2.784551	-1.182039
H	-4.049286	-3.676666	-1.159683
H	4.218558	1.215776	0.418866
H	3.103521	-2.622080	-1.134348
H	-2.908648	0.003254	-2.464331
H	-4.832030	2.726449	-0.022085

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	1.731927
Cl2	C21	1.727501
O3	C9	1.430852
O3	C8	1.395260
O4	C10	1.414739
O4	C8	1.391741
N5	C12	1.437267
N5	N6	1.335440
N5	C20	1.332700
N6	C22	1.306510
N7	C22	1.346684
N7	C20	1.309869
C8	C13	1.531516
C8	C12	1.529753
C9	C10	1.534310
C9	C11	1.518563
C9	H23	1.095187
C10	H25	1.095087
C10	H24	1.089582
C11	C14	1.525957
C11	H26	1.095052
C11	H27	1.093807
C12	H28	1.089790
C12	H29	1.087880
C13	C15	1.393813
C13	C16	1.391663
C14	C17	1.521294
C14	H31	1.094444
C14	H30	1.092956
C15	C18	1.387031
C16	C19	1.384412
C16	H32	1.080495
C17	H35	1.090744
C17	H33	1.090469
C17	H34	1.089105
C18	C21	1.383403
C18	H36	1.080913
C19	C21	1.383235
C19	H37	1.080682
C20	H38	1.078018
C22	H39	1.078547

Solvation input


CPCM Dielectric	-0.02901316Eh
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	-1817.03288320	Eh
Nuclear Repulsion	2182.32833241	Eh
Electronic Energy	-3999.36121562	Eh
One Electron Energy	-6830.09574794	Eh
Two Electron Energy	2830.73453232	Eh
Potential Energy	-3628.97306847	Eh
Kinetic Energy	1811.94018527	Eh
Virial Ratio	2.00281063
Dispersion correction	-0.023117789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.63056	36.56091	0.93034
y	-19.17802	17.32009	-1.85793
z	1.80636	-1.71090	0.09545
μ [Debye]			5.28704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0328832	Eh
Final Single Point Energy	-1817.05600099
CPCM Dielectric	-0.02901316	Eh
Nuclear Repulsion	2182.32833241	Eh
Dispersion correction	-0.023117789	Eh

Report data

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