propiconazole_RR_CONF3_water

Title:	propiconazole_RR_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434742
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_RR_CONF3_water
Cl	-0.531603	-0.490937	2.579473
Cl	1.901319	-4.069562	-0.524836
O	-1.725960	1.474054	0.734340
O	-0.707541	2.010784	-1.161481
N	1.823955	2.237298	0.393248
N	2.695473	1.409657	0.976993
N	3.544217	2.221901	-0.934934
C	-0.482773	1.453387	0.101432
C	-2.732505	1.279503	-0.260248
C	-1.983482	1.547606	-1.577159
C	-3.354573	-0.103094	-0.187504
C	0.472226	2.366925	0.875428
C	0.085666	0.040016	-0.030218
C	-4.520541	-0.251934	-1.157882
C	0.107005	-0.876376	1.018124
C	0.674235	-0.352835	-1.228305
C	-5.114851	-1.650944	-1.132870
C	0.657262	-2.140819	0.875390
C	1.236219	-1.606171	-1.399846
C	2.339009	2.700347	-0.747131
C	1.215753	-2.494196	-0.340117
C	3.704714	1.438352	0.148477
H	-3.502852	2.035410	-0.085735
H	-1.890813	0.638697	-2.181703
H	-2.448651	2.319559	-2.187401
H	-3.706013	-0.286452	0.831202
H	-2.596366	-0.863156	-0.402819
H	0.470177	2.117006	1.933448
H	0.146873	3.402079	0.773037
H	-4.196480	-0.019104	-2.176932
H	-5.292757	0.481884	-0.910998
H	0.698844	0.333598	-2.063005
H	-5.461815	-1.917160	-0.133030
H	-5.965631	-1.734230	-1.809689
H	-4.379026	-2.397966	-1.435267
H	0.652786	-2.834991	1.704114
H	1.680582	-1.877313	-2.346928
H	1.818410	3.389686	-1.392179
H	4.603647	0.872990	0.337016

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	1.730374
Cl2	C21	1.727976
O3	C8	1.395175
O3	C9	1.428352
O4	C10	1.419629
O4	C8	1.398628
N5	C12	1.440997
N5	N6	1.336148
N5	C20	1.334226
N6	C22	1.306074
N7	C22	1.346658
N7	C20	1.310232
C8	C13	1.529076
C8	C12	1.531550
C9	H23	1.093291
C9	C10	1.538561
C9	C11	1.517839
C10	H24	1.095526
C10	H25	1.088434
C11	H27	1.094958
C11	H26	1.093111
C11	C14	1.524227
C12	H29	1.089900
C12	H28	1.087138
C13	C15	1.392570
C13	C16	1.391459
C14	H30	1.094389
C14	C17	1.520217
C14	H31	1.093507
C15	C18	1.386352
C16	C19	1.384234
C16	H32	1.080981
C17	H34	1.090343
C17	H35	1.091295
C17	H33	1.091300
C18	C21	1.383562
C18	H36	1.081054
C19	H37	1.080713
C19	C21	1.382763
C20	H38	1.078099
C22	H39	1.078546

Solvation input


CPCM Dielectric	-0.02714236Eh
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	-1817.03395277	Eh
Nuclear Repulsion	2221.51120379	Eh
Electronic Energy	-4038.54515656	Eh
One Electron Energy	-6908.75169153	Eh
Two Electron Energy	2870.20653497	Eh
Potential Energy	-3628.97449338	Eh
Kinetic Energy	1811.94054060	Eh
Virial Ratio	2.00281103
Dispersion correction	-0.023602323	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.40388	27.14332	-2.26056
y	9.78789	-9.20423	0.58366
z	-13.59089	12.57327	-1.01761
μ [Debye]			6.47352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03395277	Eh
Final Single Point Energy	-1817.05755509
CPCM Dielectric	-0.02714236	Eh
Nuclear Repulsion	2221.51120379	Eh
Dispersion correction	-0.023602323	Eh

Report data

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