propiconazole_RR_CONF85_water

Title:	propiconazole_RR_CONF85_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207098
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_CONF85_water
Cl	2.157523	-0.550568	-2.084100
Cl	1.195728	-5.460261	-0.263469
O	-0.887743	0.711699	1.001291
O	-0.094242	1.089226	-1.067891
N	1.221470	2.578321	0.936679
N	0.712793	3.076448	2.067803
N	0.859329	4.677144	0.501370
C	0.208312	0.489362	0.158516
C	-1.884622	1.467105	0.315168
C	-1.499900	1.244830	-1.135888
C	-3.271617	0.988295	0.684813
C	1.449421	1.170376	0.755748
C	0.454333	-1.009204	0.013479
C	-4.352035	1.822053	0.004005
C	1.312423	-1.546503	-0.945922
C	-0.161860	-1.902080	0.885257
C	-5.755448	1.371320	0.376798
C	1.544148	-2.910530	-1.039174
C	0.051138	-3.268400	0.814590
C	1.287222	3.539310	0.013454
C	0.907405	-3.761060	-0.153086
C	0.519037	4.331163	1.757797
H	-1.779920	2.527561	0.581353
H	-1.979786	0.347516	-1.546349
H	-1.723988	2.090259	-1.783861
H	-3.398204	1.049013	1.769213
H	-3.378460	-0.065328	0.407479
H	2.315948	1.036832	0.111386
H	1.687779	0.729029	1.721028
H	-4.235935	1.769972	-1.082581
H	-4.221489	2.873824	0.274588
H	-0.831544	-1.527398	1.645121
H	-6.510938	1.993460	-0.104101
H	-5.935368	0.339413	0.070400
H	-5.918287	1.429020	1.454438
H	2.213908	-3.298792	-1.793595
H	-0.447035	-3.931768	1.507355
H	1.670624	3.375612	-0.980522
H	0.121577	5.032641	2.474269

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	1.732492
Cl2	C21	1.727020
O3	C9	1.426594
O3	C8	1.400371
O4	C10	1.415878
O4	C8	1.398374
N5	C12	1.437709
N5	N6	1.336534
N5	C20	1.334229
N6	C22	1.306887
N7	C22	1.346889
N7	C20	1.309893
C8	C12	1.536495
C8	C13	1.525537
C9	C10	1.517557
C9	C11	1.513159
C9	H23	1.098355
C10	H24	1.097243
C10	H25	1.088501
C11	C14	1.525108
C11	H27	1.094738
C11	H26	1.093451
C12	H28	1.088074
C12	H29	1.087827
C13	C15	1.394797
C13	C16	1.391732
C14	C17	1.520429
C14	H30	1.094011
C14	H31	1.093837
C15	C18	1.386709
C16	C19	1.384627
C16	H32	1.079934
C17	H35	1.091400
C17	H34	1.091367
C17	H33	1.090453
C18	C21	1.383472
C18	H36	1.080961
C19	C21	1.382861
C19	H37	1.080813
C20	H38	1.077860
C22	H39	1.078600

Solvation input


CPCM Dielectric	-0.02630403Eh
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	-1817.03608305	Eh
Nuclear Repulsion	2149.00764883	Eh
Electronic Energy	-3966.04373188	Eh
One Electron Energy	-6763.26811543	Eh
Two Electron Energy	2797.22438355	Eh
Potential Energy	-3628.96959887	Eh
Kinetic Energy	1811.93351582	Eh
Virial Ratio	2.00281609
Dispersion correction	-0.021392095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.82320	33.89335	-0.92984
y	22.92142	-23.86527	-0.94385
z	7.61554	-8.01087	-0.39534
μ [Debye]			3.51445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03608305	Eh
Final Single Point Energy	-1817.05747514
CPCM Dielectric	-0.02630403	Eh
Nuclear Repulsion	2149.00764883	Eh
Dispersion correction	-0.021392095	Eh

Report data

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