propiconazole_RR_CONF84_gas

Title:	propiconazole_RR_CONF84_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434863
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_CONF84_gas
Cl	2.142079	-0.556154	-2.094776
Cl	1.166217	-5.462860	-0.271539
O	-0.892353	0.702282	0.997226
O	-0.090830	1.088154	-1.065317
N	1.221561	2.591001	0.919284
N	0.758156	3.108642	2.061431
N	0.934436	4.703075	0.492799
C	0.205617	0.490852	0.161714
C	-1.884360	1.455001	0.315064
C	-1.489175	1.245982	-1.139001
C	-3.268014	0.959310	0.677846
C	1.438854	1.180126	0.765468
C	0.457010	-1.007456	0.016976
C	-4.366816	1.768332	-0.003025
C	1.301528	-1.547772	-0.951787
C	-0.149183	-1.896926	0.899034
C	-5.760409	1.302955	0.391591
C	1.520792	-2.914057	-1.047144
C	0.057056	-3.263305	0.826518
C	1.311956	3.556085	-0.009063
C	0.893592	-3.764777	-0.154853
C	0.604853	4.374442	1.761047
H	-1.788035	2.514220	0.590213
H	-1.971380	0.352695	-1.559754
H	-1.709626	2.097763	-1.781541
H	-3.393715	1.015910	1.762459
H	-3.356632	-0.097783	0.405599
H	2.313312	1.017995	0.136209
H	1.645553	0.760059	1.748301
H	-4.261399	1.703451	-1.090540
H	-4.249343	2.826429	0.248777
H	-0.804896	-1.510129	1.665427
H	-5.914824	1.387068	1.468168
H	-6.531542	1.896035	-0.099278
H	-5.922070	0.259635	0.116982
H	2.175843	-3.305449	-1.812238
H	-0.429788	-3.927842	1.526001
H	1.657318	3.374587	-1.014610
H	0.250423	5.090749	2.485622

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	1.730970
Cl2	C21	1.723782
O3	C9	1.419862
O3	C8	1.395823
O4	C8	1.396516
O4	C10	1.409151
N5	C12	1.435773
N5	N6	1.336861
N5	C20	1.342157
N6	C22	1.309955
N7	C20	1.307659
N7	C22	1.350954
C8	C13	1.526131
C8	C12	1.536389
C9	C10	1.521238
C9	H23	1.098604
C9	C11	1.513875
C10	H25	1.089489
C10	H24	1.098871
C11	H27	1.095179
C11	H26	1.093339
C11	C14	1.524948
C12	H29	1.088642
C12	H28	1.089463
C13	C15	1.394150
C13	C16	1.391637
C14	H31	1.093971
C14	H30	1.094537
C14	C17	1.521315
C15	C18	1.387049
C16	H32	1.080245
C16	C19	1.383757
C17	H33	1.090842
C17	H34	1.089652
C17	H35	1.090899
C18	H36	1.080578
C18	C21	1.383216
C19	C21	1.383602
C19	H37	1.080696
C20	H38	1.078583
C22	H39	1.078761

Total SCF energy

	Value	Units
Total Energy	-1817.01972339	Eh
Nuclear Repulsion	2146.83622515	Eh
Electronic Energy	-3963.85594854	Eh
One Electron Energy	-6758.72567397	Eh
Two Electron Energy	2794.86972542	Eh
Potential Energy	-3628.93875958	Eh
Kinetic Energy	1811.91903619	Eh
Virial Ratio	2.00281507
Dispersion correction	-0.021342552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.74146	33.87172	-0.86974
y	22.66903	-23.40289	-0.73386
z	7.74572	-7.98688	-0.24116
μ [Debye]			2.95675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01972339	Eh
Final Single Point Energy	-1817.04106594
Nuclear Repulsion	2146.83622515	Eh
Dispersion correction	-0.021342552	Eh

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