propiconazole_RS_CONF171_water

Title:	propiconazole_RS_CONF171_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434562
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_CONF171_water
Cl	1.647240	2.179332	1.258708
Cl	5.513387	-1.147238	-0.278780
O	-1.126967	-0.844837	-0.634521
O	-0.799728	0.531669	1.115822
N	-2.024774	1.756171	-1.189764
N	-2.562403	2.621899	-0.325510
N	-4.155974	1.703629	-1.612438
C	-0.369032	0.239838	-0.187704
C	-1.753648	-1.465712	0.486897
C	-1.912213	-0.287965	1.428911
C	-3.050691	-2.116493	0.056667
C	-0.630963	1.405143	-1.153848
C	1.120023	-0.089894	-0.176893
C	-3.840161	-2.699446	1.226785
C	2.077123	0.716855	0.437241
C	1.575251	-1.227619	-0.835599
C	-3.124823	-3.822778	1.963858
C	3.426794	0.400240	0.411125
C	2.916522	-1.569245	-0.875871
C	-2.986175	1.209111	-1.935589
C	3.833131	-0.747945	-0.245171
C	-3.834380	2.554250	-0.618563
H	-1.069426	-2.207825	0.916479
H	-2.856002	0.245409	1.257440
H	-1.860219	-0.566380	2.481506
H	-2.836988	-2.907427	-0.667457
H	-3.663317	-1.370496	-0.458089
H	-0.316790	1.118863	-2.157671
H	-0.062171	2.287500	-0.870937
H	-4.789342	-3.074236	0.838665
H	-4.102902	-1.905215	1.932076
H	0.866925	-1.872787	-1.334693
H	-2.219348	-3.479767	2.466172
H	-3.769633	-4.256943	2.728181
H	-2.838678	-4.624051	1.280143
H	4.146751	1.043623	0.896515
H	3.234087	-2.462848	-1.393778
H	-2.789259	0.484200	-2.708534
H	-4.564330	3.157153	-0.102088

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	1.731602
Cl2	C21	1.727375
O3	C9	1.426812
O3	C8	1.396650
O4	C8	1.403511
O4	C10	1.416844
N5	C20	1.334099
N5	N6	1.336213
N5	C12	1.437783
N6	C22	1.307051
N7	C22	1.347133
N7	C20	1.310498
C8	C13	1.525164
C8	C12	1.536222
C9	H23	1.097011
C9	C11	1.513583
C9	C10	1.516450
C10	H25	1.090034
C10	H24	1.097555
C11	H27	1.093982
C11	H26	1.093435
C11	C14	1.527178
C12	H28	1.090102
C12	H29	1.087252
C13	C15	1.394290
C13	C16	1.391238
C14	H30	1.091810
C14	C17	1.522123
C14	H31	1.094199
C15	C18	1.386556
C16	C19	1.384680
C16	H32	1.080307
C17	H35	1.091505
C17	H33	1.090807
C17	H34	1.090169
C18	H36	1.080686
C18	C21	1.383533
C19	H37	1.080556
C19	C21	1.382927
C20	H38	1.077829
C22	H39	1.078455

Solvation input


CPCM Dielectric	-0.02809985Eh
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	-1817.03565593	Eh
Nuclear Repulsion	2160.08035210	Eh
Electronic Energy	-3977.11600803	Eh
One Electron Energy	-6785.59248530	Eh
Two Electron Energy	2808.47647727	Eh
Potential Energy	-3628.96278458	Eh
Kinetic Energy	1811.92712865	Eh
Virial Ratio	2.00281939
Dispersion correction	-0.022047880	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.04931	37.33960	0.29029
y	-20.72464	18.87661	-1.84803
z	3.32442	-3.74038	-0.41596
μ [Debye]			4.87105

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03565593	Eh
Final Single Point Energy	-1817.05770381
CPCM Dielectric	-0.02809985	Eh
Nuclear Repulsion	2160.0803521	Eh
Dispersion correction	-0.022047880	Eh

Report data

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