propiconazole_RR_CONF14_gas

Title:	propiconazole_RR_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207432
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_RR_CONF14_gas
Cl	1.683112	0.494026	-1.816100
Cl	1.413474	-4.487504	0.009178
O	-1.923109	1.169680	0.799050
O	-0.634612	1.922540	-0.842752
N	1.576195	2.185939	1.020684
N	2.518815	1.322951	1.413446
N	3.410051	2.926780	0.123456
C	-0.597259	1.209673	0.348225
C	-2.782032	1.207409	-0.336521
C	-1.816356	1.520301	-1.492822
C	-3.550041	-0.086525	-0.531849
C	0.199772	2.008970	1.383078
C	-0.054083	-0.213146	0.187772
C	-4.468427	-0.448697	0.627189
C	0.933972	-0.602040	-0.713885
C	-0.548451	-1.192796	1.047100
C	-5.204022	-1.759123	0.388579
C	1.379975	-1.916593	-0.774311
C	-0.112104	-2.503035	1.013189
C	2.125854	3.132953	0.245247
C	0.854431	-2.858600	0.088182
C	3.598980	1.805255	0.850684
H	-3.487749	2.030627	-0.178585
H	-1.644982	0.634843	-2.118473
H	-2.156830	2.332863	-2.134151
H	-2.845574	-0.903038	-0.719419
H	-4.145082	0.016521	-1.446719
H	0.166648	1.501322	2.345825
H	-0.268656	2.988101	1.494897
H	-5.191900	0.356417	0.787452
H	-3.885795	-0.518132	1.548716
H	-1.308928	-0.922588	1.766480
H	-4.504397	-2.587070	0.263604
H	-5.860476	-2.006378	1.222563
H	-5.819129	-1.712454	-0.511508
H	2.140838	-2.192951	-1.490008
H	-0.519277	-3.235447	1.695555
H	1.556024	3.933894	-0.199083
H	4.561389	1.335056	0.977015

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	1.725529
Cl2	C21	1.723978
O3	C9	1.424322
O3	C8	1.400971
O4	C10	1.407447
O4	C8	1.388525
N5	C12	1.434290
N5	C20	1.341739
N5	N6	1.336990
N6	C22	1.309990
N7	C22	1.349953
N7	C20	1.306332
C8	C13	1.531404
C8	C12	1.531357
C9	C10	1.538656
C9	C11	1.517319
C9	H23	1.095750
C10	H24	1.097654
C10	H25	1.089717
C11	C14	1.522488
C11	H27	1.096211
C11	H26	1.094600
C12	H29	1.091158
C12	H28	1.088892
C13	C16	1.393757
C13	C15	1.393010
C14	C17	1.521595
C14	H30	1.094215
C14	H31	1.092471
C15	C18	1.389467
C16	C19	1.381403
C16	H32	1.081131
C17	H35	1.091188
C17	H33	1.091142
C17	H34	1.089769
C18	C21	1.381111
C18	H36	1.080513
C19	C21	1.384288
C19	H37	1.080667
C20	H38	1.078722
C22	H39	1.078554

Total SCF energy

	Value	Units
Total Energy	-1817.01514495	Eh
Nuclear Repulsion	2221.42155768	Eh
Electronic Energy	-4038.43670263	Eh
One Electron Energy	-6908.35578536	Eh
Two Electron Energy	2869.91908273	Eh
Potential Energy	-3628.94417896	Eh
Kinetic Energy	1811.92903401	Eh
Virial Ratio	2.00280701
Dispersion correction	-0.023447164	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.08794	34.01947	-2.06847
y	6.78812	-6.71546	0.07265
z	5.44607	-5.43713	0.00894
μ [Debye]			5.26092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01514495	Eh
Final Single Point Energy	-1817.03859211
Nuclear Repulsion	2221.42155768	Eh
Dispersion correction	-0.023447164	Eh

Report data

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