prochloraz_CONF248_water

Title:	prochloraz_CONF248_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210744
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_CONF248_water
Cl	2.497453	-3.455748	-0.377610
Cl	0.837531	1.438994	1.097755
Cl	5.805833	0.737798	-0.777683
O	0.540254	-1.421119	0.607085
O	-3.082279	-0.457757	-1.892790
N	-2.324415	-0.463346	0.246929
N	-3.346617	1.440181	-0.673572
N	-3.281906	3.627722	-0.429163
C	-2.436230	0.012772	1.626530
C	-1.762879	-1.796899	0.064488
C	-3.593578	-0.621824	2.385979
C	-0.345607	-1.792822	-0.460222
C	-2.912557	0.092632	-0.820864
C	-4.967078	-0.266556	1.839767
C	1.750947	-0.946369	0.261402
C	-4.588666	1.906180	-1.031884
C	-2.600358	2.524694	-0.330018
C	2.770741	-1.761318	-0.227803
C	2.042672	0.405873	0.433189
C	-4.530170	3.251473	-0.855345
C	4.018472	-1.257506	-0.553831
C	3.283079	0.938001	0.127678
C	4.255927	0.094416	-0.378283
H	-1.494830	-0.212256	2.124626
H	-2.539387	1.094655	1.650567
H	-2.377592	-2.375088	-0.623270
H	-1.799710	-2.323518	1.017881
H	-3.510704	-0.282893	3.421065
H	-3.473443	-1.708006	2.414578
H	-0.108609	-2.797153	-0.814586
H	-0.237017	-1.102899	-1.300680
H	-5.117709	0.813833	1.802504
H	-5.131002	-0.663813	0.836501
H	-5.749933	-0.683927	2.473375
H	-5.384481	1.253667	-1.348301
H	-1.558934	2.450248	-0.060476
H	-5.318753	3.969821	-1.010693
H	4.789917	-1.913013	-0.932024
H	3.478741	1.990468	0.276756

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	1.722853
Cl2	C19	1.720858
Cl3	C23	1.725013
O4	C12	1.435986
O4	C15	1.345608
O5	C13	1.216864
N6	C9	1.463725
N6	C10	1.458414
N6	C13	1.339852
N7	C13	1.423373
N7	C16	1.374128
N7	C17	1.360551
N8	C20	1.371626
N8	C17	1.300388
C9	C11	1.522803
C9	H24	1.088564
C9	H25	1.087056
C10	C12	1.511290
C10	H27	1.089790
C10	H26	1.088662
C11	C14	1.520219
C11	H29	1.093180
C11	H28	1.092312
C12	H31	1.092774
C12	H30	1.091065
C14	H32	1.091475
C14	H33	1.091433
C14	H34	1.090192
C15	C18	1.394074
C15	C19	1.393977
C16	C20	1.358087
C16	H35	1.076668
C17	H36	1.078313
C18	C21	1.384541
C19	C22	1.383874
C20	H37	1.077970
C21	C23	1.383797
C21	H38	1.080670
C22	C23	1.383498
C22	H39	1.080831

Solvation input


CPCM Dielectric	-0.03167016Eh
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	-2276.65396696	Eh
Nuclear Repulsion	2402.07489987	Eh
Electronic Energy	-4678.72886683	Eh
One Electron Energy	-7902.44252688	Eh
Two Electron Energy	3223.71366005	Eh
Potential Energy	-4547.49749031	Eh
Kinetic Energy	2270.84352335	Eh
Virial Ratio	2.00255872
Dispersion correction	-0.023278277	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.88828	46.06435	0.17607
y	-0.50417	-1.25847	-1.76264
z	9.35577	-7.97315	1.38261
μ [Debye]			5.71170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2276.65396696	Eh
Final Single Point Energy	-2276.67724523
CPCM Dielectric	-0.03167016	Eh
Nuclear Repulsion	2402.07489987	Eh
Dispersion correction	-0.023278277	Eh

Report data

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