propiconazole_RR_CONF97_gas

Title:	propiconazole_RR_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207337
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_CONF97_gas
Cl	2.573992	-0.601078	-1.651697
Cl	0.756200	-5.470977	-0.497533
O	-1.149123	0.792159	0.479289
O	0.244286	1.183953	-1.236374
N	0.970941	2.496976	1.166762
N	0.205682	2.959744	2.160659
N	0.893020	4.646000	0.850565
C	0.128662	0.521523	-0.012157
C	-1.846068	1.644313	-0.419478
C	-1.061267	1.434908	-1.704705
C	-3.311866	1.271237	-0.506134
C	1.168887	1.089764	0.965494
C	0.308094	-0.985755	-0.162950
C	-4.156470	1.686623	0.695944
C	1.363472	-1.559401	-0.870525
C	-0.593971	-1.852077	0.447824
C	-3.780864	1.024650	2.015739
C	1.504621	-2.935017	-0.978652
C	-0.471416	-3.227296	0.357595
C	1.365077	3.517127	0.388960
C	0.581972	-3.761494	-0.363015
C	0.190434	4.250073	1.934045
H	-1.750209	2.685651	-0.081783
H	-1.451901	0.584468	-2.279600
H	-1.039586	2.313351	-2.349049
H	-3.393698	0.193317	-0.679907
H	-3.720943	1.756797	-1.398535
H	2.178124	0.915877	0.593936
H	1.071763	0.593428	1.929620
H	-5.201159	1.461935	0.466237
H	-4.104455	2.773886	0.807233
H	-1.419328	-1.437997	1.008862
H	-4.500391	1.287365	2.791431
H	-3.780184	-0.063410	1.926373
H	-2.795472	1.329357	2.364549
H	2.328520	-3.352697	-1.539366
H	-1.189168	-3.873945	0.842078
H	1.986818	3.387038	-0.482872
H	-0.339611	4.933829	2.578623

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	1.730310
Cl2	C21	1.723596
O3	C9	1.421155
O3	C8	1.395528
O4	C10	1.409532
O4	C8	1.396743
N5	C12	1.435248
N5	C20	1.342024
N5	N6	1.337014
N6	C22	1.310166
N7	C22	1.350672
N7	C20	1.307773
C8	C12	1.536479
C8	C13	1.525392
C9	C10	1.520385
C9	C11	1.515011
C9	H23	1.098914
C10	H24	1.098338
C10	H25	1.089638
C11	C14	1.526726
C11	H27	1.095213
C11	H26	1.094900
C12	H28	1.089427
C12	H29	1.088725
C13	C15	1.394114
C13	C16	1.391862
C14	C17	1.523531
C14	H31	1.094181
C14	H30	1.092989
C15	C18	1.387059
C16	C19	1.383614
C16	H32	1.080481
C17	H34	1.091724
C17	H33	1.090154
C17	H35	1.088812
C18	C21	1.383241
C18	H36	1.080586
C19	C21	1.383572
C19	H37	1.080762
C20	H38	1.078692
C22	H39	1.078866

Total SCF energy

	Value	Units
Total Energy	-1817.01837869	Eh
Nuclear Repulsion	2178.68892301	Eh
Electronic Energy	-3995.70730171	Eh
One Electron Energy	-6822.52210360	Eh
Two Electron Energy	2826.81480189	Eh
Potential Energy	-3628.93733449	Eh
Kinetic Energy	1811.91895580	Eh
Virial Ratio	2.00281438
Dispersion correction	-0.022722816	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.98665	29.30745	-0.67919
y	22.80762	-23.44887	-0.64125
z	9.06120	-9.54598	-0.48478
μ [Debye]			2.67495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01837869	Eh
Final Single Point Energy	-1817.04110151
Nuclear Repulsion	2178.68892301	Eh
Dispersion correction	-0.022722816	Eh

Report data

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