propamocarb_CONF442_water

Title:	propamocarb_CONF442_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397865
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_CONF442_water
O	-2.186119	0.600856	0.105353
O	-0.683836	1.141986	-1.485035
N	3.026723	-1.368497	0.309229
N	-0.270213	1.505163	0.725076
C	2.133821	0.880418	0.928653
C	2.117832	-0.287479	-0.044680
C	1.100748	1.951405	0.599517
C	4.410219	-0.941096	0.231505
C	2.815512	-2.484313	-0.592571
C	-3.110726	0.139958	-0.887640
C	-4.301023	-0.459645	-0.173813
C	-1.010260	1.081366	-0.310550
C	-3.970124	-1.697063	0.647084
H	1.966553	0.519299	1.947281
H	3.109663	1.371409	0.926398
H	2.326811	0.089080	-1.061367
H	1.111999	-0.713320	-0.074903
H	1.239790	2.797687	1.272271
H	1.253661	2.333368	-0.409052
H	-0.614335	1.327365	1.656688
H	4.682455	-0.536865	-0.755714
H	5.069854	-1.784891	0.435966
H	4.631572	-0.177269	0.975894
H	3.012662	-2.236549	-1.646665
H	1.785562	-2.836524	-0.524186
H	3.466205	-3.316915	-0.322723
H	-2.635251	-0.609549	-1.525329
H	-3.422169	0.975497	-1.518736
H	-4.776981	0.299112	0.452638
H	-5.029993	-0.717047	-0.945795
H	-4.873100	-2.126283	1.081555
H	-3.505830	-2.466951	0.028009
H	-3.289249	-1.476376	1.469379

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	1.336604
O1	C10	1.432955
O2	C12	1.220509
N3	C6	1.455999
N3	C8	1.450094
N3	C9	1.450137
N4	C7	1.447215
N4	H20	1.008927
N4	C12	1.341564
C5	C6	1.520400
C5	H14	1.093613
C5	H15	1.092403
C5	C7	1.524002
C6	H17	1.092682
C6	H16	1.104138
C7	H19	1.089261
C7	H18	1.090011
C8	H22	1.090373
C8	H21	1.100962
C8	H23	1.089286
C9	H26	1.090617
C9	H24	1.100622
C9	H25	1.090654
C10	H27	1.092925
C10	C11	1.511913
C10	H28	1.092430
C11	H29	1.093018
C11	H30	1.092524
C11	C13	1.521371
C13	H32	1.091582
C13	H33	1.090166
C13	H31	1.090119

Solvation input


CPCM Dielectric	-0.02726391Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06094001	Eh
Nuclear Repulsion	851.35007849	Eh
Electronic Energy	-1466.41101850	Eh
One Electron Energy	-2524.65809364	Eh
Two Electron Energy	1058.24707514	Eh
Potential Energy	-1227.26608295	Eh
Kinetic Energy	612.20514294	Eh
Virial Ratio	2.00466477
Dispersion correction	-0.011704312	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.09383	-5.26095	-0.16712
y	-8.54735	8.53760	-0.00975
z	1.49020	-0.36452	1.12568
μ [Debye]			2.89273

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06094001	Eh
Final Single Point Energy	-615.07264432
CPCM Dielectric	-0.02726391	Eh
Nuclear Repulsion	851.35007849	Eh
Dispersion correction	-0.011704312	Eh

Report data

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