propiconazole_RR_CONF221_gas

Title:	propiconazole_RR_CONF221_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207388
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

39
propiconazole_RR_CONF221_gas
Cl	-0.208007	-1.009032	2.287042
Cl	0.636662	-5.267416	-0.800939
O	-0.740310	1.165878	0.407169
O	0.388461	1.330807	-1.527088
N	1.655232	2.695492	0.573462
N	1.161456	3.300991	1.657920
N	1.730996	4.817389	0.105912
C	0.411061	0.749102	-0.254637
C	-1.516426	2.001086	-0.434589
C	-0.945270	1.696704	-1.812754
C	-2.997669	1.717249	-0.253309
C	1.671001	1.264789	0.457383
C	0.450566	-0.773288	-0.355236
C	-3.404753	0.249770	-0.335646
C	0.186933	-1.620362	0.720103
C	0.794039	-1.368451	-1.564915
C	-4.909237	0.073457	-0.182529
C	0.241057	-3.000160	0.588090
C	0.855404	-2.742266	-1.720890
C	1.982289	3.616978	-0.346589
C	0.572342	-3.552692	-0.636161
C	1.227706	4.568444	1.334896
H	-1.321399	3.050874	-0.178699
H	-1.479004	0.881847	-2.316173
H	-0.935415	2.565128	-2.471366
H	-3.540855	2.301994	-1.004497
H	-3.311809	2.118720	0.713926
H	2.554177	0.955346	-0.103861
H	1.743338	0.846352	1.458905
H	-2.888456	-0.313855	0.443126
H	-3.088587	-0.187227	-1.286700
H	1.015625	-0.739293	-2.415241
H	-5.456864	0.595648	-0.968850
H	-5.191804	-0.978163	-0.228692
H	-5.258851	0.464315	0.774644
H	0.027024	-3.633603	1.437040
H	1.120519	-3.173842	-2.675465
H	2.399173	3.367684	-1.309642
H	0.910748	5.344501	2.013817

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	1.727715
Cl2	C21	1.723823
O3	C9	1.417210
O3	C8	1.391885
O4	C10	1.412205
O4	C8	1.399294
N5	C12	1.435491
N5	C20	1.342608
N5	N6	1.336598
N6	C22	1.309645
N7	C22	1.351176
N7	C20	1.307246
C8	C12	1.536344
C8	C13	1.526222
C9	C10	1.522566
C9	C11	1.519048
C9	H23	1.097985
C10	H24	1.096492
C10	H25	1.089967
C11	C14	1.525120
C11	H26	1.096021
C11	H27	1.093346
C12	H28	1.091215
C12	H29	1.087827
C13	C15	1.394055
C13	C16	1.391228
C14	C17	1.522499
C14	H31	1.093358
C14	H30	1.091202
C15	C18	1.387155
C16	C19	1.384002
C16	H32	1.080738
C17	H35	1.091412
C17	H33	1.091274
C17	H34	1.089899
C18	C21	1.383413
C18	H36	1.080637
C19	C21	1.383312
C19	H37	1.080628
C20	H38	1.078615
C22	H39	1.078731

Total SCF energy

	Value	Units
Total Energy	-1817.01743182	Eh
Nuclear Repulsion	2184.24768385	Eh
Electronic Energy	-4001.26511566	Eh
One Electron Energy	-6833.72526748	Eh
Two Electron Energy	2832.46015182	Eh
Potential Energy	-3628.93339757	Eh
Kinetic Energy	1811.91596575	Eh
Virial Ratio	2.00281551
Dispersion correction	-0.022569693	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.30025	20.88448	-0.41578
y	20.49089	-21.12090	-0.63000
z	-9.68075	8.63049	-1.05026
μ [Debye]			3.28751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.01743182	Eh
Nuclear Repulsion	2184.24768385	Eh
Dispersion correction	-0.022569693	Eh

Report data

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