propiconazole_RR_CONF110_water

Title:	propiconazole_RR_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434783
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_CONF110_water
Cl	0.349190	-1.103676	2.280292
Cl	0.492630	-5.183636	-1.138681
O	-0.512002	1.201042	0.671544
O	0.154225	1.447674	-1.431211
N	1.891576	2.691070	0.427557
N	1.609556	3.246179	1.608896
N	1.949780	4.831352	0.056724
C	0.466262	0.798079	-0.234323
C	-1.718787	1.453430	-0.043431
C	-1.261151	1.492167	-1.510324
C	-2.778801	0.403360	0.237011
C	1.847482	1.269201	0.221183
C	0.479589	-0.719980	-0.425691
C	-4.102280	0.731430	-0.443898
C	0.415208	-1.625972	0.631778
C	0.583270	-1.248629	-1.709078
C	-5.173472	-0.307496	-0.150771
C	0.417218	-2.996955	0.422394
C	0.589489	-2.612330	-1.948566
C	2.079441	3.645284	-0.484603
C	0.498192	-3.476933	-0.872759
C	1.662475	4.522614	1.335465
H	-2.084591	2.433286	0.277281
H	-1.646091	0.636975	-2.077641
H	-1.550789	2.405442	-2.027718
H	-2.934566	0.333281	1.317034
H	-2.425061	-0.578173	-0.096057
H	2.581931	1.000222	-0.537392
H	2.137776	0.777514	1.146826
H	-3.960313	0.805172	-1.526503
H	-4.446010	1.716439	-0.114857
H	0.656910	-0.580910	-2.555937
H	-5.369248	-0.382337	0.920376
H	-6.114963	-0.058544	-0.641496
H	-4.871571	-1.296650	-0.499737
H	0.356424	-3.676368	1.261122
H	0.663130	-2.986377	-2.959930
H	2.327842	3.435057	-1.512264
H	1.489521	5.268199	2.095654

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	1.730535
Cl2	C21	1.727304
O3	C9	1.425208
O3	C8	1.392830
O4	C10	1.418283
O4	C8	1.397098
N5	C12	1.437444
N5	N6	1.335381
N5	C20	1.333362
N6	C22	1.306465
N7	C20	1.310192
N7	C22	1.346492
C8	C12	1.528794
C8	C13	1.530132
C9	H23	1.093977
C9	C10	1.537110
C9	C11	1.518198
C10	H24	1.096075
C10	H25	1.088879
C11	H26	1.093446
C11	H27	1.095205
C11	C14	1.524094
C12	H28	1.089588
C12	H29	1.087585
C13	C15	1.393990
C13	C16	1.391870
C14	H31	1.093920
C14	H30	1.094361
C14	C17	1.520771
C15	C18	1.386881
C16	H32	1.080945
C16	C19	1.384584
C17	H35	1.091488
C17	H34	1.090501
C17	H33	1.091460
C18	C21	1.383603
C18	H36	1.081093
C19	H37	1.080829
C19	C21	1.383197
C20	H38	1.077954
C22	H39	1.078748

Solvation input


CPCM Dielectric	-0.03013111Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1817.03516452	Eh
Nuclear Repulsion	2170.95559968	Eh
Electronic Energy	-3987.99076420	Eh
One Electron Energy	-6807.27426115	Eh
Two Electron Energy	2819.28349695	Eh
Potential Energy	-3628.96968659	Eh
Kinetic Energy	1811.93452207	Eh
Virial Ratio	2.00281503
Dispersion correction	-0.021808158	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.85671	24.05986	-0.79685
y	17.38961	-18.57633	-1.18671
z	-8.21977	6.46351	-1.75626
μ [Debye]			5.75575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03516452	Eh
Final Single Point Energy	-1817.05697268
CPCM Dielectric	-0.03013111	Eh
Nuclear Repulsion	2170.95559968	Eh
Dispersion correction	-0.021808158	Eh

Report data

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