propiconazole_RS_CONF21_water

Title:	propiconazole_RS_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434551
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_RS_CONF21_water
Cl	1.020639	-0.717647	-2.237858
Cl	5.811293	-0.248524	0.043467
O	-0.868554	-0.763080	0.012231
O	-0.565962	0.566313	1.784626
N	-2.044005	1.743410	-0.433772
N	-2.774278	2.348809	0.507062
N	-4.101010	1.481437	-1.083207
C	-0.191375	0.376127	0.454974
C	-1.391997	-1.481587	1.131180
C	-0.811323	-0.722883	2.320350
C	-2.908723	-1.501849	1.103770
C	-0.615973	1.611220	-0.346450
C	1.321480	0.193570	0.325920
C	-3.496725	-2.184169	-0.123416
C	1.934391	-0.287894	-0.830185
C	2.152287	0.552436	1.382707
C	-5.016843	-2.149909	-0.122213
C	3.310730	-0.426425	-0.926185
C	3.529280	0.421501	1.316980
C	-2.847304	1.219064	-1.360004
C	4.096445	-0.073664	0.156793
C	-3.994370	2.165190	0.072750
H	-1.008125	-2.505309	1.095963
H	-1.504520	-0.626670	3.155268
H	0.112287	-1.183805	2.685714
H	-3.293343	-0.479704	1.190867
H	-3.243537	-2.031564	2.001642
H	-0.222800	1.561459	-1.359912
H	-0.202578	2.506659	0.115251
H	-3.149920	-3.221515	-0.160214
H	-3.125835	-1.702469	-1.030968
H	1.719026	0.949543	2.289751
H	-5.382913	-1.121976	-0.143715
H	-5.429224	-2.664596	-0.990902
H	-5.427018	-2.629005	0.769027
H	3.758687	-0.804425	-1.834460
H	4.142630	0.705266	2.160421
H	-2.479007	0.687000	-2.222466
H	-4.846977	2.552282	0.608348

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	1.732390
Cl2	C21	1.727461
O3	C8	1.397278
O3	C9	1.429088
O4	C8	1.394439
O4	C10	1.417473
N5	C20	1.333467
N5	N6	1.336030
N5	C12	1.436793
N6	C22	1.308040
N7	C22	1.347266
N7	C20	1.310433
C8	C13	1.529285
C8	C12	1.532325
C9	H23	1.093894
C9	C11	1.517109
C9	C10	1.525431
C10	H25	1.094986
C10	H24	1.089434
C11	H27	1.094930
C11	C14	1.522266
C11	H26	1.095582
C12	H29	1.088979
C12	H28	1.088194
C13	C16	1.391339
C13	C15	1.394291
C14	C17	1.520504
C14	H30	1.094401
C14	H31	1.092358
C15	C18	1.386620
C16	C19	1.384765
C16	H32	1.080804
C17	H33	1.091383
C17	H35	1.091827
C17	H34	1.090679
C18	H36	1.080978
C18	C21	1.383701
C19	H37	1.080793
C19	C21	1.383076
C20	H38	1.078228
C22	H39	1.078723

Solvation input


CPCM Dielectric	-0.02648195Eh
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	-1817.03504092	Eh
Nuclear Repulsion	2186.35920346	Eh
Electronic Energy	-4003.39424437	Eh
One Electron Energy	-6838.15867383	Eh
Two Electron Energy	2834.76442946	Eh
Potential Energy	-3628.95914187	Eh
Kinetic Energy	1811.92410096	Eh
Virial Ratio	2.00282073
Dispersion correction	-0.023296345	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.20037	38.32256	1.12220
y	-8.18538	7.35673	-0.82865
z	10.78354	-9.95662	0.82692
μ [Debye]			4.12193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03504092	Eh
Final Single Point Energy	-1817.05833726
CPCM Dielectric	-0.02648195	Eh
Nuclear Repulsion	2186.35920346	Eh
Dispersion correction	-0.023296345	Eh

Report data

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