prochloraz_CONF23_water

Title:	prochloraz_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/434944
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF23_water
Cl	1.042783	-2.796118	-2.000103
Cl	1.905716	-0.021083	2.523949
Cl	2.892872	2.233114	-2.230250
O	1.096559	-2.400592	0.869198
O	-1.969088	-0.136638	2.467629
N	-1.527851	-0.766547	0.329610
N	-1.801998	1.496308	0.908425
N	-2.452064	3.601480	0.953650
C	-1.936472	-0.584706	-1.067162
C	-1.376174	-2.155193	0.763382
C	-3.366362	-1.035415	-1.337426
C	-0.139321	-2.439735	1.592917
C	-1.782608	0.134252	1.297589
C	-4.417938	-0.233999	-0.585783
C	1.460413	-1.298444	0.190090
C	-0.982859	2.176581	0.033402
C	-2.660578	2.413608	1.436196
C	1.514052	-1.343402	-1.203321
C	1.890154	-0.122544	0.804980
C	-1.397749	3.466676	0.084402
C	1.950445	-0.271578	-1.962021
C	2.338023	0.965022	0.074293
C	2.354394	0.878840	-1.307354
H	-1.828488	0.454746	-1.363486
H	-1.244166	-1.148799	-1.690759
H	-1.362366	-2.780449	-0.128355
H	-2.238952	-2.478127	1.352127
H	-3.478208	-2.100036	-1.115817
H	-3.525685	-0.933784	-2.413290
H	-0.089445	-1.803401	2.474855
H	-0.212475	-3.468066	1.942302
H	-4.365950	-0.386248	0.493884
H	-4.324373	0.836054	-0.781518
H	-5.419587	-0.533749	-0.893837
H	-0.184332	1.705071	-0.511389
H	-3.422624	2.145894	2.150776
H	-0.992442	4.308200	-0.453696
H	1.972243	-0.336792	-3.040670
H	2.664828	1.863409	0.578921

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	C18	1.722597
Cl2	C19	1.722031
Cl3	C23	1.725037
O4	C15	1.344733
O4	C12	1.432725
O5	C13	1.215381
N6	C10	1.462704
N6	C9	1.466632
N6	C13	1.346597
N7	C13	1.416694
N7	C17	1.362770
N7	C16	1.378196
N8	C17	1.298988
N8	C20	1.373078
C9	C11	1.523406
C9	H24	1.086245
C9	H25	1.089202
C10	H26	1.089188
C10	H27	1.093295
C10	C12	1.516212
C11	C14	1.520870
C11	H29	1.092335
C11	H28	1.093178
C12	H30	1.088680
C12	H31	1.088525
C14	H33	1.091824
C14	H34	1.089976
C14	H32	1.091588
C15	C18	1.395168
C15	C19	1.394815
C16	H35	1.075530
C16	C20	1.356127
C17	H36	1.078429
C18	C21	1.383789
C19	C22	1.384662
C20	H37	1.077954
C21	C23	1.383917
C21	H38	1.080838
C22	H39	1.080995
C22	C23	1.384429

Solvation input


CPCM Dielectric	-0.03041778Eh
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	-2276.65092697	Eh
Nuclear Repulsion	2573.12062198	Eh
Electronic Energy	-4849.77154895	Eh
One Electron Energy	-8244.47672593	Eh
Two Electron Energy	3394.70517698	Eh
Potential Energy	-4547.50295860	Eh
Kinetic Energy	2270.85203162	Eh
Virial Ratio	2.00255362
Dispersion correction	-0.028342096	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.35415	34.14532	-0.20884
y	-3.63539	1.84419	-1.79119
z	-1.01128	-0.90915	-1.92043
μ [Debye]			6.69610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65092697	Eh
Final Single Point Energy	-2276.67926907
CPCM Dielectric	-0.03041778	Eh
Nuclear Repulsion	2573.12062198	Eh
Dispersion correction	-0.028342096	Eh

Report data

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