propiconazole_RR_CONF4_gas

Title:	propiconazole_RR_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207377
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_CONF4_gas
Cl	-0.605402	-0.581697	2.567946
Cl	1.904387	-4.139911	-0.496303
O	-1.727617	1.416114	0.726435
O	-0.682432	1.949067	-1.156715
N	1.804039	2.239801	0.363063
N	2.736381	1.448444	0.902364
N	3.531648	2.452850	-0.937436
C	-0.483300	1.381388	0.105494
C	-2.733266	1.295697	-0.266743
C	-1.962362	1.529710	-1.580343
C	-3.446709	-0.043603	-0.203557
C	0.470548	2.281194	0.896245
C	0.075067	-0.034806	-0.023102
C	-4.627848	-0.113020	-1.164861
C	0.068617	-0.956606	1.021332
C	0.692554	-0.421062	-1.208533
C	-5.373022	-1.436556	-1.074896
C	0.623609	-2.219162	0.880153
C	1.257634	-1.673023	-1.373088
C	2.293921	2.826115	-0.740193
C	1.213258	-2.569831	-0.320838
C	3.753203	1.608499	0.092854
H	-3.458692	2.097584	-0.090029
H	-1.900613	0.609321	-2.174888
H	-2.394245	2.312395	-2.203887
H	-3.796569	-0.209003	0.818792
H	-2.738887	-0.849306	-0.423561
H	0.518257	1.956748	1.933358
H	0.091591	3.304118	0.871265
H	-4.286365	0.037593	-2.194193
H	-5.318119	0.709691	-0.953761
H	0.744628	0.280659	-2.029280
H	-5.768122	-1.598330	-0.071098
H	-6.212137	-1.470103	-1.769355
H	-4.717205	-2.276459	-1.307901
H	0.602761	-2.915383	1.706203
H	1.732619	-1.941467	-2.305837
H	1.721284	3.505677	-1.351628
H	4.692371	1.103317	0.253954

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	1.728257
Cl2	C21	1.724412
O3	C9	1.418532
O3	C8	1.391078
O4	C10	1.411928
O4	C8	1.398243
N5	C12	1.436731
N5	C20	1.341984
N5	N6	1.336545
N6	C22	1.309523
N7	C22	1.350375
N7	C20	1.307746
C8	C12	1.531262
C8	C13	1.527716
C9	C10	1.540974
C9	C11	1.518788
C9	H23	1.095670
C10	H24	1.097457
C10	H25	1.089920
C11	C14	1.524472
C11	H27	1.094793
C11	H26	1.093141
C12	H29	1.091149
C12	H28	1.087725
C13	C15	1.393054
C13	C16	1.391305
C14	C17	1.521554
C14	H30	1.094906
C14	H31	1.094482
C15	C18	1.386360
C16	C19	1.383402
C16	H32	1.081087
C17	H33	1.090819
C17	H35	1.090791
C17	H34	1.089731
C18	C21	1.383125
C18	H36	1.080517
C19	C21	1.383280
C19	H37	1.080599
C20	H38	1.078689
C22	H39	1.078517

Total SCF energy

	Value	Units
Total Energy	-1817.01763853	Eh
Nuclear Repulsion	2207.61840720	Eh
Electronic Energy	-4024.63604573	Eh
One Electron Energy	-6880.57073927	Eh
Two Electron Energy	2855.93469355	Eh
Potential Energy	-3628.93975534	Eh
Kinetic Energy	1811.92211681	Eh
Virial Ratio	2.00281222
Dispersion correction	-0.023119478	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-30.01065	28.24222	-1.76842
y	10.99888	-10.72250	0.27637
z	-13.38659	12.80665	-0.57994
μ [Debye]			4.78239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01763853	Eh
Final Single Point Energy	-1817.04075801
Nuclear Repulsion	2207.6184072	Eh
Dispersion correction	-0.023119478	Eh

Report data

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