propamocarb_CONF380_water

Title:	propamocarb_CONF380_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397881
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_CONF380_water
O	-2.455249	0.838557	-0.947455
O	-1.283659	0.900166	0.983522
N	3.976628	-1.125028	0.041858
N	-0.282660	1.234116	-1.028699
C	1.753907	-0.072637	-0.442262
C	3.160172	0.077459	0.117523
C	1.075163	1.288599	-0.533935
C	3.419344	-2.191711	0.850529
C	5.315483	-0.819514	0.506364
C	-3.687946	0.635251	-0.249307
C	-3.921673	-0.811836	0.135833
C	-1.330948	0.974351	-0.232671
C	-5.312299	-0.983403	0.730181
H	1.793093	-0.521847	-1.437780
H	1.150056	-0.730472	0.187184
H	3.091148	0.444406	1.156401
H	3.675729	0.860255	-0.446188
H	1.076910	1.780615	0.438850
H	1.638309	1.936318	-1.205784
H	-0.415953	1.168338	-2.025777
H	3.283816	-1.908774	1.905608
H	4.079806	-3.058716	0.824383
H	2.452904	-2.515124	0.465512
H	5.955500	-1.698179	0.420631
H	5.346419	-0.486597	1.554987
H	5.757052	-0.030307	-0.103271
H	-4.455241	0.961604	-0.951246
H	-3.745117	1.287477	0.624230
H	-3.815889	-1.445054	-0.747807
H	-3.169964	-1.139243	0.856238
H	-5.446760	-0.364500	1.618444
H	-6.087694	-0.706431	0.014343
H	-5.488308	-2.018189	1.021592

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	1.339182
O1	C10	1.431183
O2	C12	1.219371
N3	C9	1.449703
N3	C8	1.449940
N3	C6	1.455438
N4	C7	1.446182
N4	H20	1.008096
N4	C12	1.341658
C5	H14	1.092878
C5	C6	1.521009
C5	H15	1.092513
C5	C7	1.523831
C6	H16	1.103939
C6	H17	1.093773
C7	H18	1.090135
C7	H19	1.089979
C8	H22	1.090225
C8	H21	1.100733
C8	H23	1.089422
C9	H24	1.090424
C9	H26	1.090635
C9	H25	1.100637
C10	C11	1.515593
C10	H28	1.091666
C10	H27	1.089939
C11	C13	1.522014
C11	H29	1.092234
C11	H30	1.091442
C13	H31	1.090932
C13	H33	1.089349
C13	H32	1.091043

Solvation input


CPCM Dielectric	-0.02666794Eh
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	-615.06058178	Eh
Nuclear Repulsion	826.18782190	Eh
Electronic Energy	-1441.24840368	Eh
One Electron Energy	-2474.26938189	Eh
Two Electron Energy	1033.02097821	Eh
Potential Energy	-1227.27122888	Eh
Kinetic Energy	612.21064709	Eh
Virial Ratio	2.00465515
Dispersion correction	-0.010953141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.79752	-5.69336	0.10416
y	-7.47570	7.51059	0.03489
z	3.75250	-4.79892	-1.04642
μ [Debye]			2.67440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06058178	Eh
Final Single Point Energy	-615.07153492
CPCM Dielectric	-0.02666794	Eh
Nuclear Repulsion	826.1878219	Eh
Dispersion correction	-0.010953141	Eh

Report data

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