propiconazole_RR_CONF6_water

Title:	propiconazole_RR_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207115
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_CONF6_water
Cl	-0.576559	-0.592911	2.541581
Cl	2.091981	-4.021654	-0.536926
O	-1.751603	1.403000	0.731655
O	-0.738476	1.964602	-1.164661
N	1.789387	2.212031	0.399292
N	2.670598	1.389234	0.975562
N	3.518761	2.247355	-0.916571
C	-0.509840	1.400512	0.094450
C	-2.775582	1.308126	-0.260020
C	-2.008724	1.485059	-1.577548
C	-3.538277	0.001129	-0.165950
C	0.435044	2.317154	0.878740
C	0.081435	-0.002541	-0.046626
C	-4.706274	-0.040814	-1.144791
C	0.109864	-0.932223	0.989562
C	0.714490	-0.357065	-1.234678
C	-5.491903	-1.339296	-1.054016
C	0.716707	-2.171015	0.846205
C	1.336063	-1.581799	-1.404391
C	2.303263	2.700165	-0.731314
C	1.326144	-2.483193	-0.355572
C	3.684946	1.448440	0.154711
H	-3.462717	2.143775	-0.095808
H	-1.913508	0.537823	-2.121455
H	-2.456493	2.220446	-2.243387
H	-3.915611	-0.121733	0.852761
H	-2.860093	-0.837175	-0.357150
H	0.433228	2.052944	1.933496
H	0.096000	3.349060	0.788462
H	-4.344405	0.088978	-2.169427
H	-5.371716	0.804878	-0.948505
H	0.733026	0.340746	-2.060047
H	-5.887760	-1.493026	-0.048555
H	-6.336214	-1.341511	-1.744042
H	-4.865850	-2.199707	-1.296498
H	0.719485	-2.875326	1.666383
H	1.819043	-1.820405	-2.341297
H	1.774780	3.389671	-1.370049
H	4.592437	0.896083	0.341151

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	1.730628
Cl2	C21	1.728079
O3	C9	1.428619
O3	C8	1.395712
O4	C10	1.419143
O4	C8	1.398511
N5	C12	1.440544
N5	N6	1.336269
N5	C20	1.334396
N6	C22	1.306217
N7	C22	1.346673
N7	C20	1.310264
C8	C12	1.532367
C8	C13	1.529074
C9	C10	1.534684
C9	C11	1.516177
C9	H23	1.094271
C10	H24	1.096429
C10	H25	1.088408
C11	C14	1.524502
C11	H27	1.095100
C11	H26	1.093274
C12	H29	1.089922
C12	H28	1.087346
C13	C15	1.392409
C13	C16	1.392090
C14	C17	1.520365
C14	H30	1.094383
C14	H31	1.093863
C15	C18	1.386872
C16	C19	1.383882
C16	H32	1.080980
C17	H33	1.091461
C17	H35	1.091351
C17	H34	1.090414
C18	C21	1.383162
C18	H36	1.081089
C19	C21	1.382979
C19	H37	1.080738
C20	H38	1.078283
C22	H39	1.078609

Solvation input


CPCM Dielectric	-0.02709364Eh
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	-1817.03429790	Eh
Nuclear Repulsion	2212.35338605	Eh
Electronic Energy	-4029.38768395	Eh
One Electron Energy	-6890.44863853	Eh
Two Electron Energy	2861.06095458	Eh
Potential Energy	-3628.96774555	Eh
Kinetic Energy	1811.93344766	Eh
Virial Ratio	2.00281514
Dispersion correction	-0.023306958	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.11538	28.83282	-2.28256
y	11.15491	-10.51503	0.63987
z	-13.17901	12.15822	-1.02079
μ [Debye]			6.56037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.0342979	Eh
Final Single Point Energy	-1817.05760486
CPCM Dielectric	-0.02709364	Eh
Nuclear Repulsion	2212.35338605	Eh
Dispersion correction	-0.023306958	Eh

Report data

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