propiconazole_RS_CONF103_water

Title:	propiconazole_RS_CONF103_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/206988
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_CONF103_water
Cl	1.773017	2.370295	0.956385
Cl	5.502760	-1.095278	-0.600287
O	-1.123783	-0.953643	-0.041010
O	-0.662860	0.712004	1.360363
N	-2.214618	1.431986	-0.980701
N	-3.001600	0.885345	-1.911157
N	-4.232121	1.987687	-0.394437
C	-0.365078	0.208305	0.095316
C	-1.443116	-1.468610	1.255713
C	-0.830943	-0.420777	2.192710
C	-2.941766	-1.633793	1.436835
C	-0.791802	1.212908	-0.976801
C	1.128153	-0.095520	-0.049732
C	-3.590055	-2.773386	0.656892
C	2.131588	0.806900	0.301347
C	1.531259	-1.315356	-0.584695
C	-3.652868	-2.596748	-0.853050
C	3.475861	0.508447	0.136295
C	2.865553	-1.642093	-0.758195
C	-2.961307	2.074899	-0.081282
C	3.829429	-0.720016	-0.392725
C	-4.194547	1.245604	-1.518115
H	-0.948799	-2.436691	1.387257
H	-1.482627	-0.148353	3.021936
H	0.128042	-0.754532	2.602200
H	-3.442455	-0.683941	1.219133
H	-3.102728	-1.826343	2.501585
H	-0.513139	0.841580	-1.960552
H	-0.279642	2.162270	-0.829619
H	-4.608519	-2.893118	1.035432
H	-3.073627	-3.707742	0.898098
H	0.783460	-2.038433	-0.877051
H	-2.667636	-2.607456	-1.316360
H	-4.236233	-3.399949	-1.306091
H	-4.127149	-1.651845	-1.120715
H	4.232313	1.227512	0.417644
H	3.141067	-2.601683	-1.172221
H	-2.549553	2.607614	0.759927
H	-5.077661	0.969340	-2.072578

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	1.732585
Cl2	C21	1.727409
O3	C9	1.431312
O3	C8	1.394396
O4	C10	1.415714
O4	C8	1.393819
N5	C12	1.439589
N5	N6	1.335629
N5	C20	1.334105
N6	C22	1.306672
N7	C22	1.347127
N7	C20	1.311732
C8	C13	1.530715
C8	C12	1.529953
C9	C10	1.533191
C9	C11	1.518566
C9	H23	1.094913
C10	H25	1.094864
C10	H24	1.089276
C11	C14	1.525537
C11	H26	1.095583
C11	H27	1.093927
C12	H29	1.088696
C12	H28	1.087798
C13	C15	1.394453
C13	C16	1.391646
C14	C17	1.521536
C14	H31	1.094486
C14	H30	1.093114
C15	C18	1.386862
C16	C19	1.384630
C16	H32	1.080516
C17	H34	1.091189
C17	H35	1.090609
C17	H33	1.088785
C18	C21	1.383472
C18	H36	1.080940
C19	C21	1.383059
C19	H37	1.080805
C20	H38	1.077478
C22	H39	1.078722

Solvation input


CPCM Dielectric	-0.02553243Eh
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	-1817.03263113	Eh
Nuclear Repulsion	2183.99241213	Eh
Electronic Energy	-4001.02504326	Eh
One Electron Energy	-6833.24368619	Eh
Two Electron Energy	2832.21864293	Eh
Potential Energy	-3628.95750314	Eh
Kinetic Energy	1811.92487202	Eh
Virial Ratio	2.00281897
Dispersion correction	-0.023363155	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.91735	36.98272	1.06537
y	-17.78692	16.67793	-1.10899
z	2.46573	-1.48770	0.97803
μ [Debye]			4.63236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03263113	Eh
Final Single Point Energy	-1817.05599428
CPCM Dielectric	-0.02553243	Eh
Nuclear Repulsion	2183.99241213	Eh
Dispersion correction	-0.023363155	Eh

Report data

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