propiconazole_RR_CONF99_water

Title:	propiconazole_RR_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207088
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_CONF99_water
Cl	2.514788	-0.645216	-1.762591
Cl	0.581521	-5.436555	-0.475574
O	-1.047634	0.910484	0.539913
O	0.259878	1.227476	-1.254334
N	1.111029	2.521469	1.154263
N	0.470791	2.952181	2.244882
N	0.912521	4.666890	0.866545
C	0.190709	0.580969	-0.017535
C	-1.840862	1.619368	-0.412803
C	-1.072120	1.385870	-1.702425
C	-3.268877	1.117621	-0.463876
C	1.301760	1.119651	0.892382
C	0.309914	-0.934910	-0.163116
C	-4.150639	1.516021	0.714609
C	1.309099	-1.553454	-0.913433
C	-0.593356	-1.763478	0.496591
C	-3.770834	0.888779	2.048450
C	1.398841	-2.933770	-1.016355
C	-0.526570	-3.143662	0.413421
C	1.352592	3.550730	0.340049
C	0.474172	-3.717454	-0.349615
C	0.383020	4.237301	2.028057
H	-1.830959	2.685613	-0.151436
H	-1.424721	0.487429	-2.224517
H	-1.117021	2.228237	-2.390472
H	-3.263100	0.029643	-0.587043
H	-3.710924	1.525601	-1.378376
H	2.281083	0.969024	0.441757
H	1.293153	0.592816	1.844197
H	-5.178934	1.236256	0.472981
H	-4.152209	2.606172	0.808021
H	-1.378037	-1.322851	1.094209
H	-4.512528	1.129256	2.811304
H	-3.720745	-0.199477	1.973861
H	-2.805645	1.240045	2.411068
H	2.180822	-3.386302	-1.609831
H	-1.247726	-3.755155	0.937107
H	1.866675	3.450799	-0.601842
H	-0.076616	4.899068	2.745137

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	1.731950
Cl2	C21	1.727049
O3	C9	1.428074
O3	C8	1.397434
O4	C10	1.414246
O4	C8	1.397293
N5	C12	1.438768
N5	N6	1.335989
N5	C20	1.334419
N6	C22	1.306235
N7	C22	1.346859
N7	C20	1.310219
C8	C12	1.533806
C8	C13	1.527512
C9	C10	1.519411
C9	C11	1.514459
C9	H23	1.097857
C10	H24	1.097317
C10	H25	1.088580
C11	C14	1.524813
C11	H26	1.094943
C11	H27	1.094607
C12	H28	1.088497
C12	H29	1.087925
C13	C15	1.394254
C13	C16	1.391990
C14	C17	1.522109
C14	H31	1.094147
C14	H30	1.092723
C15	C18	1.387054
C16	C19	1.384300
C16	H32	1.080289
C17	H34	1.091959
C17	H33	1.090819
C17	H35	1.089252
C18	C21	1.383371
C18	H36	1.080969
C19	C21	1.383093
C19	H37	1.080850
C20	H38	1.077695
C22	H39	1.078612

Solvation input


CPCM Dielectric	-0.02509013Eh
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	-1817.03321526	Eh
Nuclear Repulsion	2178.87617057	Eh
Electronic Energy	-3995.90938583	Eh
One Electron Energy	-6822.99234047	Eh
Two Electron Energy	2827.08295464	Eh
Potential Energy	-3628.97681209	Eh
Kinetic Energy	1811.94359683	Eh
Virial Ratio	2.00280893
Dispersion correction	-0.022672345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.40985	28.47584	-0.93401
y	21.82147	-22.76038	-0.93891
z	9.26864	-10.08525	-0.81661
μ [Debye]			3.95475

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03321526	Eh
Final Single Point Energy	-1817.0558876
CPCM Dielectric	-0.02509013	Eh
Nuclear Repulsion	2178.87617057	Eh
Dispersion correction	-0.022672345	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License