propamocarb_CONF640_water

Title:	propamocarb_CONF640_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397843
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_CONF640_water
O	-2.147716	0.102992	0.058969
O	-1.228812	1.875782	-0.987096
N	3.795590	-0.892427	-0.091668
N	-0.206805	0.875940	0.782017
C	2.124642	0.971168	-0.103613
C	2.618430	-0.315125	0.541359
C	1.024377	1.634956	0.714628
C	3.504088	-1.331612	-1.442739
C	4.249415	-2.023863	0.692748
C	-3.315066	0.185989	-0.767817
C	-4.188877	-1.010764	-0.465739
C	-1.189615	1.016863	-0.121701
C	-4.659455	-1.090624	0.979071
H	2.953432	1.679065	-0.182792
H	1.756600	0.796824	-1.117653
H	1.796679	-1.050668	0.580268
H	2.877536	-0.094477	1.580791
H	1.371030	1.795361	1.736347
H	0.802453	2.619850	0.308125
H	-0.230421	0.069163	1.386955
H	4.384613	-1.808242	-1.874853
H	3.248802	-0.489938	-2.085594
H	2.675890	-2.055339	-1.492167
H	3.504686	-2.830632	0.765562
H	4.492688	-1.707476	1.707850
H	5.153250	-2.449137	0.255174
H	-3.031260	0.190117	-1.821886
H	-3.851072	1.115206	-0.556274
H	-5.052956	-0.939812	-1.130195
H	-3.663359	-1.927577	-0.744948
H	-5.340282	-1.930819	1.116338
H	-3.830817	-1.229264	1.673307
H	-5.192007	-0.184369	1.273285

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	1.336323
O1	C10	1.432889
O2	C12	1.219913
N3	C6	1.455921
N3	C8	1.450259
N3	C9	1.449625
N4	C7	1.447914
N4	C12	1.342565
N4	H20	1.008661
C5	C7	1.523390
C5	C6	1.521304
C5	H14	1.092831
C5	H15	1.092762
C6	H17	1.093728
C6	H16	1.103545
C7	H18	1.090783
C7	H19	1.088352
C8	H21	1.090515
C8	H23	1.100970
C8	H22	1.089426
C9	H25	1.090740
C9	H24	1.100363
C9	H26	1.090526
C10	H28	1.093388
C10	H27	1.091615
C10	C11	1.512288
C11	H30	1.093011
C11	H29	1.092323
C11	C13	1.521610
C13	H31	1.090090
C13	H32	1.089874
C13	H33	1.091546

Solvation input


CPCM Dielectric	-0.02772305Eh
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	-615.06030453	Eh
Nuclear Repulsion	837.86988882	Eh
Electronic Energy	-1452.93019335	Eh
One Electron Energy	-2497.34086847	Eh
Two Electron Energy	1044.41067512	Eh
Potential Energy	-1227.26930529	Eh
Kinetic Energy	612.20900075	Eh
Virial Ratio	2.00465740
Dispersion correction	-0.011216907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.18454	-4.28447	-0.09993
y	-9.49177	8.10293	-1.38884
z	1.62973	-0.61575	1.01398
μ [Debye]			4.37827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06030453	Eh
Final Single Point Energy	-615.07152144
CPCM Dielectric	-0.02772305	Eh
Nuclear Repulsion	837.86988882	Eh
Dispersion correction	-0.011216907	Eh

Report data

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