prochloraz_CONF796_water

Title:	prochloraz_CONF796_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210738
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H16Cl3N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
prochloraz_CONF796_water
Cl	2.603238	-1.890664	2.014767
Cl	0.341861	0.624100	-2.147498
Cl	5.673235	0.106165	-1.911523
O	0.396624	-0.777816	0.455738
O	-2.114214	0.063895	2.613859
N	-2.373497	-0.645382	0.466599
N	-2.836424	1.569046	1.080293
N	-3.910035	3.483264	1.260413
C	-3.085019	-0.545545	-0.806040
C	-1.682015	-1.900546	0.713710
C	-4.457502	-1.205978	-0.769861
C	-0.330144	-1.933472	0.033842
C	-2.409655	0.262601	1.451029
C	-5.435428	-0.549565	0.191583
C	1.603089	-0.608238	-0.115370
C	-2.326944	2.392551	0.102494
C	-3.775694	2.286251	1.751930
C	2.758971	-1.062537	0.514532
C	1.749302	0.053109	-1.331931
C	-3.000772	3.563752	0.236678
C	4.017007	-0.846510	-0.020603
C	2.991956	0.281945	-1.896725
C	4.114152	-0.175533	-1.227691
H	-3.189879	0.492848	-1.109692
H	-2.467668	-1.019746	-1.569721
H	-2.276341	-2.730713	0.330100
H	-1.573706	-2.060568	1.783251
H	-4.357079	-2.268219	-0.532248
H	-4.854930	-1.160819	-1.786307
H	0.191037	-2.849487	0.324251
H	-0.433969	-1.941835	-1.054425
H	-5.117527	-0.638941	1.231668
H	-5.568973	0.510774	-0.031347
H	-6.415303	-1.021932	0.121810
H	-1.527248	2.097923	-0.555039
H	-4.336754	1.873118	2.575088
H	-2.874169	4.462667	-0.344717
H	4.899601	-1.199468	0.493466
H	3.078422	0.805714	-2.838194

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	1.720684
Cl2	C19	1.723969
Cl3	C23	1.725607
O4	C12	1.428891
O4	C15	1.345540
O5	C13	1.216118
N6	C9	1.461452
N6	C10	1.454183
N6	C13	1.339717
N7	C13	1.423508
N7	C16	1.376162
N7	C17	1.359304
N8	C20	1.371594
N8	C17	1.300952
C9	C11	1.523545
C9	H25	1.090503
C9	H24	1.086950
C10	C12	1.513559
C10	H26	1.090668
C10	H27	1.086856
C11	C14	1.520392
C11	H28	1.093115
C11	H29	1.092314
C12	H31	1.093240
C12	H30	1.093184
C14	H33	1.091719
C14	H32	1.091250
C14	H34	1.090025
C15	C18	1.392561
C15	C19	1.392400
C16	C20	1.357852
C16	H35	1.076415
C17	H36	1.078451
C18	C21	1.384085
C19	C22	1.384033
C20	H37	1.078006
C21	C23	1.384453
C21	H38	1.080656
C22	C23	1.384275
C22	H39	1.080821

Solvation input


CPCM Dielectric	-0.03686541Eh
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	-2276.65470029	Eh
Nuclear Repulsion	2421.62624550	Eh
Electronic Energy	-4698.28094579	Eh
One Electron Energy	-7941.85780654	Eh
Two Electron Energy	3243.57686076	Eh
Potential Energy	-4547.50595024	Eh
Kinetic Energy	2270.85124995	Eh
Virial Ratio	2.00255563
Dispersion correction	-0.023490514	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.24606	46.51571	0.26965
y	-4.74292	2.05020	-2.69272
z	0.05825	-2.78812	-2.72987
μ [Debye]			9.77044

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65470029	Eh
Final Single Point Energy	-2276.6781908
CPCM Dielectric	-0.03686541	Eh
Nuclear Repulsion	2421.6262455	Eh
Dispersion correction	-0.023490514	Eh

Report data

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