propiconazole_RR_CONF7_water

Title:	propiconazole_RR_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434722
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_CONF7_water
Cl	-0.571301	-0.610697	2.538074
Cl	2.132373	-4.013747	-0.538366
O	-1.756306	1.380378	0.731522
O	-0.744606	1.949924	-1.164817
N	1.780683	2.209066	0.401016
N	2.666834	1.391220	0.976800
N	3.510117	2.255364	-0.914499
C	-0.514291	1.385684	0.093908
C	-2.783185	1.308889	-0.259017
C	-2.013973	1.467758	-1.576223
C	-3.575588	0.020152	-0.162362
C	0.425785	2.306549	0.879626
C	0.085615	-0.013292	-0.048374
C	-4.741870	0.002866	-1.144162
C	0.119978	-0.943416	0.987021
C	0.723456	-0.361352	-1.235785
C	-5.564446	-1.272039	-1.047366
C	0.737960	-2.176698	0.843571
C	1.356115	-1.580196	-1.405523
C	2.292113	2.701346	-0.729139
C	1.352301	-2.482371	-0.357361
C	3.681185	1.456713	0.156430
H	-3.450976	2.160604	-0.095980
H	-1.918868	0.512899	-2.107323
H	-2.458250	2.195093	-2.253149
H	-3.958728	-0.090191	0.855649
H	-2.915920	-0.833984	-0.348280
H	0.423892	2.041963	1.934305
H	0.081169	3.336766	0.789754
H	-4.373367	0.115631	-2.168378
H	-5.384001	0.868078	-0.955743
H	0.737084	0.337741	-2.060109
H	-5.965088	-1.409484	-0.041561
H	-6.408138	-1.252869	-1.737778
H	-4.963759	-2.151272	-1.285671
H	0.745647	-2.881592	1.663141
H	1.842724	-1.814114	-2.341710
H	1.759829	3.388367	-1.367135
H	4.591711	0.909612	0.342922

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	1.730414
Cl2	C21	1.728117
O3	C8	1.396131
O3	C9	1.428551
O4	C10	1.418813
O4	C8	1.398499
N5	N6	1.336287
N5	C12	1.440250
N5	C20	1.334598
N6	C22	1.306218
N7	C22	1.346847
N7	C20	1.310264
C8	C12	1.532673
C8	C13	1.528812
C9	H23	1.094506
C9	C10	1.533610
C9	C11	1.515945
C10	H24	1.096753
C10	H25	1.088406
C11	H27	1.095114
C11	H26	1.093306
C11	C14	1.524613
C12	H29	1.090039
C12	H28	1.087362
C13	C15	1.392248
C13	C16	1.392096
C14	H30	1.094317
C14	C17	1.520323
C14	H31	1.093812
C15	C18	1.386890
C16	H32	1.080938
C16	C19	1.383708
C17	H35	1.091176
C17	H34	1.090345
C17	H33	1.091352
C18	C21	1.383144
C18	H36	1.081032
C19	C21	1.382960
C19	H37	1.080718
C20	H38	1.078129
C22	H39	1.078497

Solvation input


CPCM Dielectric	-0.02710778Eh
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	-1817.03435879	Eh
Nuclear Repulsion	2210.43142706	Eh
Electronic Energy	-4027.46578585	Eh
One Electron Energy	-6886.60758002	Eh
Two Electron Energy	2859.14179416	Eh
Potential Energy	-3628.96883017	Eh
Kinetic Energy	1811.93447138	Eh
Virial Ratio	2.00281461
Dispersion correction	-0.023235060	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.50812	29.21737	-2.29074
y	11.43656	-10.78807	0.64849
z	-13.13792	12.11520	-1.02272
μ [Debye]			6.58616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03435879	Eh
Final Single Point Energy	-1817.05759385
CPCM Dielectric	-0.02710778	Eh
Nuclear Repulsion	2210.43142706	Eh
Dispersion correction	-0.023235060	Eh

Report data

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