propiconazole_RS_CONF309_water

Title:	propiconazole_RS_CONF309_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434535
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_CONF309_water
Cl	0.491379	1.976530	1.281807
Cl	4.977176	-0.110789	-0.658746
O	-1.436209	-1.747441	-0.359224
O	-1.614430	0.023847	0.956207
N	-1.323396	1.719333	-1.498075
N	-2.016686	2.669398	-0.863636
N	-0.229057	3.555111	-1.892793
C	-1.052818	-0.406309	-0.240079
C	-1.495610	-2.303253	0.956517
C	-1.464094	-1.057054	1.860748
C	-2.745055	-3.151739	1.087024
C	-1.684467	0.329384	-1.425736
C	0.475216	-0.293658	-0.262946
C	-2.780527	-3.932047	2.395251
C	1.218319	0.713392	0.351699
C	1.180947	-1.232589	-1.014125
C	-4.025253	-4.797548	2.515200
C	2.601707	0.770227	0.238400
C	2.556592	-1.194890	-1.149424
C	-0.259722	2.261582	-2.095156
C	3.257969	-0.186385	-0.512580
C	-1.322664	3.744112	-1.129644
H	-0.608450	-2.922280	1.130172
H	-2.286959	-1.020344	2.574982
H	-0.524045	-0.982546	2.415255
H	-2.783596	-3.855506	0.250460
H	-3.629784	-2.511402	1.007245
H	-2.769115	0.256269	-1.362655
H	-1.368305	-0.152664	-2.349947
H	-2.736034	-3.244803	3.245539
H	-1.888761	-4.561437	2.465940
H	0.641978	-2.024217	-1.515333
H	-4.933389	-4.193087	2.484774
H	-4.083584	-5.520740	1.699878
H	-4.032468	-5.355754	3.451721
H	3.153594	1.559223	0.729962
H	3.065933	-1.941980	-1.741336
H	0.440717	1.687077	-2.681284
H	-1.624616	4.713533	-0.765584

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	1.728890
Cl2	C21	1.727065
O3	C9	1.429556
O3	C8	1.399935
O4	C10	1.417442
O4	C8	1.389799
N5	C20	1.334894
N5	C12	1.437902
N5	N6	1.336334
N6	C22	1.306689
N7	C22	1.346883
N7	C20	1.309621
C8	C13	1.532351
C8	C12	1.531668
C9	C10	1.540013
C9	C11	1.515940
C9	H23	1.095629
C10	H24	1.090222
C10	H25	1.093948
C11	H27	1.095053
C11	C14	1.523679
C11	H26	1.093898
C12	H29	1.089263
C12	H28	1.088938
C13	C16	1.394244
C13	C15	1.394324
C14	H31	1.093789
C14	C17	1.520797
C14	H30	1.094200
C15	C18	1.389183
C16	C19	1.382797
C16	H32	1.080913
C17	H33	1.091334
C17	H35	1.090283
C17	H34	1.091402
C18	H36	1.081077
C18	C21	1.381940
C19	C21	1.383684
C19	H37	1.080709
C20	H38	1.078989
C22	H39	1.078653

Solvation input


CPCM Dielectric	-0.03211694Eh
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	-1817.03331469	Eh
Nuclear Repulsion	2187.53254531	Eh
Electronic Energy	-4004.56586000	Eh
One Electron Energy	-6840.71855680	Eh
Two Electron Energy	2836.15269680	Eh
Potential Energy	-3628.96128697	Eh
Kinetic Energy	1811.92797228	Eh
Virial Ratio	2.00281763
Dispersion correction	-0.022316156	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.85831	31.74091	-0.11740
y	-30.33073	27.49633	-2.83441
z	9.42491	-9.34984	0.07507
μ [Debye]			7.21319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03331469	Eh
Final Single Point Energy	-1817.05563084
CPCM Dielectric	-0.03211694	Eh
Nuclear Repulsion	2187.53254531	Eh
Dispersion correction	-0.022316156	Eh

Report data

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