propiconazole_RR_CONF47_water

Title:	propiconazole_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434732
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_RR_CONF47_water
Cl	0.035957	-0.931653	2.221629
Cl	0.122404	-5.156940	-1.017261
O	-0.563646	1.353689	0.389530
O	0.451697	1.457115	-1.591943
N	1.896147	2.656178	0.563123
N	1.596544	3.171160	1.757823
N	1.985638	4.807513	0.273112
C	0.506506	0.841082	-0.336020
C	-1.618351	1.653748	-0.519573
C	-0.872137	1.909577	-1.834526
C	-2.655730	0.547795	-0.621837
C	1.833425	1.240291	0.314733
C	0.430864	-0.679800	-0.475648
C	-3.368482	0.243707	0.687963
C	0.200293	-1.530006	0.604879
C	0.595948	-1.270889	-1.724329
C	-4.366093	-0.894820	0.545225
C	0.102321	-2.903914	0.448341
C	0.507174	-2.640233	-1.910392
C	2.113334	3.640849	-0.309803
C	0.251472	-3.446177	-0.815847
C	1.669264	4.455759	1.531237
H	-2.096906	2.565297	-0.154157
H	-1.315523	1.363500	-2.671219
H	-0.837362	2.968499	-2.094477
H	-2.197687	-0.364772	-1.017720
H	-3.389363	0.865920	-1.369732
H	2.650827	0.952628	-0.346068
H	1.985587	0.729900	1.261884
H	-3.882806	1.143576	1.038796
H	-2.637169	-0.012374	1.457269
H	0.792896	-0.649668	-2.586135
H	-3.868667	-1.819293	0.244983
H	-4.883905	-1.091929	1.484558
H	-5.124348	-0.671406	-0.207688
H	-0.085982	-3.537832	1.303401
H	0.633369	-3.063960	-2.896629
H	2.383030	3.468914	-1.338961
H	1.490808	5.175359	2.314883

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	1.731737
Cl2	C21	1.727407
O3	C9	1.424397
O3	C8	1.390832
O4	C8	1.399944
O4	C10	1.419896
N5	C12	1.438877
N5	N6	1.335019
N5	C20	1.333697
N6	C22	1.306455
N7	C20	1.310420
N7	C22	1.344136
C8	C13	1.529150
C8	C12	1.530869
C9	C11	1.519785
C9	H23	1.092458
C9	C10	1.533423
C10	H25	1.090917
C10	H24	1.093090
C11	C14	1.521861
C11	H27	1.094883
C11	H26	1.095128
C12	H28	1.089750
C12	H29	1.086622
C13	C15	1.394113
C13	C16	1.391346
C14	H30	1.094247
C14	C17	1.520475
C14	H31	1.091892
C15	C18	1.386263
C16	C19	1.384776
C16	H32	1.080469
C17	H34	1.090563
C17	H35	1.091670
C17	H33	1.091892
C18	H36	1.080943
C18	C21	1.383642
C19	C21	1.383097
C19	H37	1.080802
C20	H38	1.077712
C22	H39	1.078783

Solvation input


CPCM Dielectric	-0.02893735Eh
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	-1817.03447662	Eh
Nuclear Repulsion	2201.28378631	Eh
Electronic Energy	-4018.31826293	Eh
One Electron Energy	-6867.98664564	Eh
Two Electron Energy	2849.66838271	Eh
Potential Energy	-3628.98529517	Eh
Kinetic Energy	1811.95081855	Eh
Virial Ratio	2.00280563
Dispersion correction	-0.023143400	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.45948	18.81209	-0.64739
y	15.79181	-16.81867	-1.02686
z	-6.89652	5.02516	-1.87136
μ [Debye]			5.66973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.03447662	Eh
Final Single Point Energy	-1817.05762002
CPCM Dielectric	-0.02893735	Eh
Nuclear Repulsion	2201.28378631	Eh
Dispersion correction	-0.023143400	Eh

Report data

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