propiconazole_RR_CONF43_water

Title:	propiconazole_RR_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207125
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_CONF43_water
Cl	-0.171699	-1.037075	2.278675
Cl	0.581964	-5.296877	-0.826081
O	-0.735782	1.180747	0.388742
O	0.396986	1.292724	-1.548504
N	1.672979	2.638669	0.589766
N	2.255983	3.408351	-0.333695
N	1.143950	4.670433	1.152134
C	0.407101	0.721819	-0.267715
C	-1.666611	1.648639	-0.584117
C	-0.733799	2.141153	-1.678562
C	-2.627660	0.563629	-1.046947
C	1.653745	1.204535	0.489947
C	0.436767	-0.800082	-0.382000
C	-3.450635	-0.071481	0.068668
C	0.193906	-1.646607	0.698704
C	0.743086	-1.398821	-1.600775
C	-4.414285	0.893590	0.745053
C	0.233847	-3.027288	0.571604
C	0.791945	-2.773429	-1.756006
C	1.005527	3.403658	1.455228
C	0.531977	-3.578316	-0.661575
C	1.914670	4.610236	0.049565
H	-2.214013	2.475949	-0.129137
H	-1.150180	2.030733	-2.680331
H	-0.449302	3.188167	-1.534701
H	-2.077698	-0.213685	-1.586179
H	-3.300437	1.020975	-1.779293
H	2.552449	0.880585	-0.031347
H	1.687875	0.784342	1.493132
H	-2.785629	-0.513454	0.814150
H	-4.018327	-0.901876	-0.356902
H	0.944678	-0.780391	-2.462883
H	-3.897423	1.715163	1.243532
H	-5.106294	1.331595	0.022950
H	-5.010724	0.384978	1.503313
H	0.035490	-3.658909	1.426216
H	1.028209	-3.202763	-2.719329
H	0.458465	3.004091	2.293501
H	2.244837	5.486801	-0.484992

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	1.732485
Cl2	C21	1.727140
O3	C9	1.425419
O3	C8	1.395612
O4	C10	1.419655
O4	C8	1.402304
N5	C12	1.437732
N5	N6	1.336070
N5	C20	1.334063
N6	C22	1.306870
N7	C22	1.346585
N7	C20	1.309865
C8	C12	1.536616
C8	C13	1.526474
C9	C11	1.521537
C9	C10	1.520039
C9	H23	1.091374
C10	H25	1.094474
C10	H24	1.090462
C11	C14	1.524877
C11	H27	1.094589
C11	H26	1.094279
C12	H28	1.088283
C12	H29	1.088167
C13	C15	1.394097
C13	C16	1.392025
C14	C17	1.522327
C14	H30	1.092390
C14	H31	1.092218
C15	C18	1.387094
C16	C19	1.384208
C16	H32	1.079965
C17	H34	1.091860
C17	H33	1.091151
C17	H35	1.090589
C18	C21	1.383201
C18	H36	1.081042
C19	C21	1.383187
C19	H37	1.080805
C20	H38	1.077790
C22	H39	1.078484

Solvation input


CPCM Dielectric	-0.02612926Eh
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	-1817.03395754	Eh
Nuclear Repulsion	2201.92598317	Eh
Electronic Energy	-4018.95994071	Eh
One Electron Energy	-6869.11734633	Eh
Two Electron Energy	2850.15740562	Eh
Potential Energy	-3628.97068528	Eh
Kinetic Energy	1811.93672774	Eh
Virial Ratio	2.00281314
Dispersion correction	-0.023474479	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.25023	19.30697	-0.94326
y	20.78528	-21.67948	-0.89419
z	-6.65252	6.03658	-0.61594
μ [Debye]			3.65585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03395754	Eh
Final Single Point Energy	-1817.05743202
CPCM Dielectric	-0.02612926	Eh
Nuclear Repulsion	2201.92598317	Eh
Dispersion correction	-0.023474479	Eh

Report data

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