propamocarb_CONF47_octanol

Title:	propamocarb_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397944
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF47_octanol
O	-1.158389	-0.098908	0.967274
O	-0.738396	0.829878	-1.044828
N	1.813312	-0.840924	-0.266489
N	0.320065	1.538739	0.844314
C	2.694044	1.487710	0.062906
C	2.636005	0.232123	-0.799194
C	1.387184	2.262984	0.187982
C	1.563500	-1.848686	-1.270094
C	2.359492	-1.425291	0.935505
C	-2.164873	-0.944124	0.406670
C	-3.494887	-0.239615	0.217594
C	-0.523690	0.749865	0.149434
C	-4.546735	-1.205815	-0.307368
H	3.083921	1.261737	1.059436
H	3.427502	2.160993	-0.389807
H	3.668915	-0.115005	-0.981735
H	2.234273	0.506440	-1.779080
H	1.570543	3.177270	0.755576
H	1.037718	2.577728	-0.795117
H	0.488685	1.278278	1.804678
H	1.052996	-1.409508	-2.128892
H	0.916282	-2.629497	-0.866822
H	2.477996	-2.339710	-1.641765
H	1.700951	-2.218099	1.293958
H	2.433910	-0.688037	1.735356
H	3.360978	-1.863740	0.794580
H	-2.271961	-1.758097	1.124995
H	-1.817589	-1.381919	-0.532448
H	-3.821153	0.182783	1.171505
H	-3.385034	0.593949	-0.478623
H	-4.253913	-1.631774	-1.268785
H	-4.713684	-2.033940	0.383751
H	-5.502418	-0.701823	-0.451704

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.338701
O1	C10	1.428873
O2	C12	1.216044
N3	C8	1.444027
N3	C9	1.443810
N3	C6	1.453282
N4	H20	1.009243
N4	C12	1.348000
N4	C7	1.447082
C5	H14	1.093682
C5	C7	1.524656
C5	C6	1.524167
C5	H15	1.093718
C6	H16	1.104863
C6	H17	1.093990
C7	H19	1.089805
C7	H18	1.091651
C8	H21	1.091341
C8	H23	1.102518
C8	H22	1.091414
C9	H26	1.102303
C9	H25	1.090341
C9	H24	1.091196
C10	C11	1.516911
C10	H27	1.090876
C10	H28	1.092801
C11	H30	1.091611
C11	H29	1.093076
C11	C13	1.521681
C13	H32	1.091471
C13	H33	1.090032
C13	H31	1.091562

Solvation input


CPCM Dielectric	-0.02057824Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.05936689	Eh
Nuclear Repulsion	904.14446907	Eh
Electronic Energy	-1519.20383596	Eh
One Electron Energy	-2630.76281629	Eh
Two Electron Energy	1111.55898033	Eh
Potential Energy	-1227.26480299	Eh
Kinetic Energy	612.20543611	Eh
Virial Ratio	2.00466172
Dispersion correction	-0.014559833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.55247	-0.73004	0.82243
y	-6.90223	6.57453	-0.32770
z	-1.18010	2.30243	1.12234
μ [Debye]			3.63346

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05936689	Eh
Final Single Point Energy	-615.07392672
CPCM Dielectric	-0.02057824	Eh
Nuclear Repulsion	904.14446907	Eh
Dispersion correction	-0.014559833	Eh

Report data

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