cyprodinil_CONF6_water

Title:	cyprodinil_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396124
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H15N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

32
cyprodinil_CONF6_water
N	-0.850692	-1.373346	0.007417
N	-0.471710	0.970236	0.001980
N	1.267628	-0.576983	0.011658
C	-3.016637	-2.367724	0.002314
C	-4.332702	-2.369887	0.739948
C	-4.327457	-2.373810	-0.744525
C	-2.162515	-1.166429	0.001904
C	-2.686124	0.124668	-0.003786
C	-1.787832	1.176966	-0.003367
C	-0.066042	-0.292356	0.006716
C	-2.268613	2.591065	-0.010853
C	2.394236	0.236559	0.005213
C	2.386759	1.633453	-0.000437
C	3.631078	-0.422634	0.004817
C	3.587935	2.331637	-0.006985
C	4.817487	0.286420	-0.001628
C	4.808589	1.675973	-0.008067
H	-2.462989	-3.297682	0.006685
H	-4.622813	-1.460990	1.251485
H	-4.597296	-3.280400	1.260743
H	-4.588398	-3.287040	-1.262397
H	-4.613972	-1.467623	-1.262860
H	-3.750969	0.311640	-0.008339
H	-2.909315	2.784199	0.850156
H	-1.437778	3.292209	0.010575
H	-2.865428	2.788166	-0.902217
H	1.463777	-1.567195	0.015373
H	1.456747	2.176129	0.000175
H	3.656449	-1.506227	0.009318
H	3.556509	3.413719	-0.011751
H	5.754701	-0.254650	-0.002055
H	5.735341	2.233485	-0.013522

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C10	1.335745
N1	C7	1.328053
N2	C10	1.326170
N2	C9	1.332270
N3	C10	1.363713
N3	H27	1.009459
N3	C12	1.389654
C4	C7	1.473986
C4	H18	1.082297
C4	C6	1.508660
C4	C5	1.508687
C5	H20	1.081791
C5	H19	1.082556
C5	C6	1.484487
C6	H22	1.082560
C6	H21	1.081790
C7	C8	1.393244
C8	C9	1.383568
C8	H23	1.081145
C9	C11	1.493614
C11	H26	1.090673
C11	H24	1.090475
C11	H25	1.087359
C12	C14	1.401540
C12	C13	1.396925
C13	C15	1.389362
C13	H28	1.076764
C14	C16	1.382160
C14	H29	1.083899
C15	C17	1.385602
C15	H30	1.082549
C16	C17	1.389596
C16	H31	1.082186
C17	H32	1.081535

Solvation input


CPCM Dielectric	-0.02151012Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-706.83822882	Eh
Nuclear Repulsion	1100.94074197	Eh
Electronic Energy	-1807.77897079	Eh
One Electron Energy	-3141.13278347	Eh
Two Electron Energy	1333.35381267	Eh
Potential Energy	-1410.50158583	Eh
Kinetic Energy	703.66335701	Eh
Virial Ratio	2.00451192
Dispersion correction	-0.011106086	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.63573	8.29013	-1.34560
y	0.82214	-1.15500	-0.33287
z	-0.05556	0.04727	-0.00829
μ [Debye]			3.52340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-706.83822882	Eh
Final Single Point Energy	-706.84933491
CPCM Dielectric	-0.02151012	Eh
Nuclear Repulsion	1100.94074197	Eh
Dispersion correction	-0.011106086	Eh

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