propiconazole_RR_CONF92_gas

Title:	propiconazole_RR_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207341
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_CONF92_gas
Cl	1.750796	-0.805594	-2.163901
Cl	0.578401	-5.398655	0.265060
O	-0.701064	1.068591	1.135691
O	-0.164384	1.106568	-1.045342
N	1.575163	2.657866	0.664832
N	1.931127	3.398823	-0.388637
N	1.176100	4.707621	1.269645
C	0.245970	0.634968	0.199440
C	-1.832058	1.597653	0.455664
C	-1.213382	2.032759	-0.866938
C	-2.948927	0.572233	0.317493
C	1.605637	1.222904	0.619217
C	0.340180	-0.886425	0.176908
C	-4.250764	1.186690	-0.184391
C	0.985190	-1.597653	-0.834227
C	-0.202662	-1.620466	1.226787
C	-5.368974	0.161440	-0.302494
C	1.057245	-2.983095	-0.812684
C	-0.138822	-3.001990	1.271650
C	1.120163	3.455810	1.643551
C	0.489516	-3.677144	0.240417
C	1.676277	4.618111	0.017937
H	-2.185665	2.454197	1.036889
H	-1.896400	1.948188	-1.713701
H	-0.838411	3.060853	-0.829648
H	-3.123936	0.112587	1.294735
H	-2.633780	-0.234716	-0.352288
H	2.384400	0.924831	-0.079360
H	1.869583	0.838689	1.605956
H	-4.093939	1.659858	-1.158232
H	-4.559940	1.988913	0.492765
H	-0.696318	-1.096508	2.032431
H	-5.108362	-0.628691	-1.007860
H	-5.575519	-0.311692	0.658562
H	-6.294467	0.620668	-0.649001
H	1.555102	-3.510826	-1.613493
H	-0.574558	-3.544387	2.098592
H	0.772987	3.083459	2.594480
H	1.869259	5.476912	-0.605646

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	1.726714
Cl2	C21	1.723980
O3	C9	1.421791
O3	C8	1.400524
O4	C10	1.410693
O4	C8	1.392939
N5	C12	1.436010
N5	C20	1.342248
N5	N6	1.336235
N6	C22	1.310311
N7	C22	1.350912
N7	C20	1.307656
C8	C12	1.539667
C8	C13	1.524474
C9	C10	1.523599
C9	C11	1.522489
C9	H23	1.093859
C10	H25	1.094975
C10	H24	1.091180
C11	C14	1.524541
C11	H27	1.095030
C11	H26	1.094031
C12	H29	1.091303
C12	H28	1.087809
C13	C15	1.394373
C13	C16	1.391309
C14	C17	1.521670
C14	H31	1.094391
C14	H30	1.094006
C15	C18	1.387482
C16	C19	1.383726
C16	H32	1.080412
C17	H34	1.090937
C17	H33	1.090764
C17	H35	1.089722
C18	C21	1.383128
C18	H36	1.080582
C19	C21	1.383504
C19	H37	1.080691
C20	H38	1.078630
C22	H39	1.078720

Total SCF energy

	Value	Units
Total Energy	-1817.01765422	Eh
Nuclear Repulsion	2162.65332808	Eh
Electronic Energy	-3979.67098230	Eh
One Electron Energy	-6790.42423966	Eh
Two Electron Energy	2810.75325736	Eh
Potential Energy	-3628.93080031	Eh
Kinetic Energy	1811.91314609	Eh
Virial Ratio	2.00281719
Dispersion correction	-0.021928269	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.58375	29.51602	-1.06774
y	20.49948	-21.10012	-0.60064
z	6.21908	-5.69561	0.52347
μ [Debye]			3.38627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01765422	Eh
Final Single Point Energy	-1817.03958249
Nuclear Repulsion	2162.65332808	Eh
Dispersion correction	-0.021928269	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License