propiconazole_RS_CONF58_water

Title:	propiconazole_RS_CONF58_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206885
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_RS_CONF58_water
Cl	1.523882	1.751381	1.975709
Cl	4.414900	-0.520859	-1.879397
O	-1.866203	-0.689355	0.281889
O	-0.971161	0.148930	2.131164
N	-1.393334	1.924077	-1.025063
N	-0.345809	2.595635	-1.514463
N	-1.562307	1.714373	-3.181749
C	-0.973668	0.283370	0.743904
C	-1.840995	-1.793907	1.192168
C	-1.024049	-1.246588	2.373839
C	-3.267671	-2.179396	1.541052
C	-1.528554	1.665985	0.385154
C	0.410715	0.064045	0.133786
C	-3.365727	-3.441297	2.394315
C	1.561440	0.688055	0.609529
C	0.542540	-0.737372	-0.995904
C	-2.938988	-4.713246	1.673548
C	2.794970	0.510645	0.002716
C	1.760260	-0.929645	-1.626381
C	-2.096334	1.394685	-2.029167
C	2.880369	-0.300788	-1.114905
C	-0.495353	2.444290	-2.803535
H	-1.318691	-2.632302	0.721519
H	-1.497242	-1.408707	3.342135
H	-0.019629	-1.679233	2.405856
H	-3.831256	-2.329994	0.615296
H	-3.737487	-1.342497	2.066407
H	-0.996588	2.447566	0.921830
H	-2.580185	1.719271	0.666192
H	-4.402162	-3.549191	2.720846
H	-2.778978	-3.323158	3.310383
H	-0.328833	-1.227891	-1.405843
H	-1.886706	-4.696434	1.386651
H	-3.082655	-5.587428	2.309141
H	-3.525062	-4.867015	0.765690
H	3.672637	1.004965	0.394881
H	1.825399	-1.560086	-2.501873
H	-2.988915	0.808865	-1.879116
H	0.194981	2.886657	-3.504538

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	1.731624
Cl2	C21	1.728486
O3	C9	1.431530
O3	C8	1.398667
O4	C10	1.417448
O4	C8	1.393761
N5	C12	1.440003
N5	N6	1.337091
N5	C20	1.335174
N6	C22	1.306513
N7	C22	1.346928
N7	C20	1.309897
C8	C12	1.532392
C8	C13	1.528680
C9	C10	1.537305
C9	C11	1.518462
C9	H23	1.094175
C10	H25	1.094105
C10	H24	1.089858
C11	C14	1.526456
C11	H26	1.094227
C11	H27	1.094132
C12	H29	1.089839
C12	H28	1.087142
C13	C15	1.392799
C13	C16	1.391347
C14	C17	1.522979
C14	H31	1.094263
C14	H30	1.091999
C15	C18	1.386107
C16	C19	1.384670
C16	H32	1.080717
C17	H35	1.091482
C17	H33	1.090821
C17	H34	1.090327
C18	C21	1.383761
C18	H36	1.080946
C19	C21	1.382647
C19	H37	1.080826
C20	H38	1.078147
C22	H39	1.078728

Solvation input


CPCM Dielectric	-0.02670719Eh
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	-1817.03298950	Eh
Nuclear Repulsion	2196.31866288	Eh
Electronic Energy	-4013.35165239	Eh
One Electron Energy	-6858.25907500	Eh
Two Electron Energy	2844.90742261	Eh
Potential Energy	-3628.95844875	Eh
Kinetic Energy	1811.92545924	Eh
Virial Ratio	2.00281884
Dispersion correction	-0.022782937	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-33.63971	32.42721	-1.21250
y	-25.28565	23.48795	-1.79769
z	11.28805	-9.86856	1.41949
μ [Debye]			6.58753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0329895	Eh
Final Single Point Energy	-1817.05577244
CPCM Dielectric	-0.02670719	Eh
Nuclear Repulsion	2196.31866288	Eh
Dispersion correction	-0.022782937	Eh

Report data

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