propamocarb_CONF384_water

Title:	propamocarb_CONF384_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397880
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_CONF384_water
O	-2.455182	0.929133	-0.908747
O	-1.231662	0.874024	0.989896
N	3.911422	-1.162683	0.037064
N	-0.281281	1.318655	-1.023758
C	1.724638	-0.044044	-0.453946
C	3.133375	0.065067	0.108786
C	1.085587	1.335955	-0.549981
C	3.314597	-2.212238	0.840082
C	5.257409	-0.901974	0.507677
C	-3.661841	0.644271	-0.192525
C	-3.850587	-0.833958	0.085906
C	-1.311424	1.018746	-0.218416
C	-5.218265	-1.089049	0.702872
H	1.751812	-0.498004	-1.447659
H	1.102750	-0.682804	0.177308
H	3.072492	0.435257	1.147134
H	3.674646	0.831075	-0.454048
H	1.118884	1.838202	0.417575
H	1.655800	1.959788	-1.237851
H	-0.434760	1.305828	-2.020015
H	3.175268	-1.925211	1.893717
H	3.949825	-3.098184	0.821182
H	2.343390	-2.507618	0.444381
H	5.295815	-0.570781	1.556616
H	5.727485	-0.127534	-0.099799
H	5.868372	-1.801316	0.423551
H	-4.457530	1.005330	-0.844485
H	-3.705930	1.225965	0.730301
H	-3.755136	-1.394838	-0.846590
H	-3.070260	-1.195808	0.758072
H	-5.356411	-2.147142	0.922657
H	-5.345026	-0.540554	1.637549
H	-6.021551	-0.784924	0.029999

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	1.338944
O1	C10	1.431833
O2	C12	1.219559
N3	C9	1.449526
N3	C8	1.450036
N3	C6	1.455291
N4	H20	1.008091
N4	C12	1.341535
N4	C7	1.446752
C5	H15	1.092356
C5	H14	1.092833
C5	C6	1.520892
C5	C7	1.523813
C6	H16	1.104044
C6	H17	1.093858
C7	H19	1.089714
C7	H18	1.090654
C8	H22	1.090308
C8	H21	1.100883
C8	H23	1.089528
C9	H26	1.090490
C9	H24	1.100653
C9	H25	1.090759
C10	C11	1.516018
C10	H27	1.090200
C10	H28	1.091751
C11	C13	1.521927
C11	H29	1.092358
C11	H30	1.091628
C13	H32	1.091117
C13	H31	1.089473
C13	H33	1.091109

Solvation input


CPCM Dielectric	-0.02662531Eh
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	-615.06064717	Eh
Nuclear Repulsion	828.42345321	Eh
Electronic Energy	-1443.48410038	Eh
One Electron Energy	-2478.77387698	Eh
Two Electron Energy	1035.28977660	Eh
Potential Energy	-1227.26746467	Eh
Kinetic Energy	612.20681749	Eh
Virial Ratio	2.00466155
Dispersion correction	-0.011023750	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.72937	-5.65741	0.07196
y	-7.91596	7.99518	0.07922
z	3.60826	-4.66120	-1.05293
μ [Debye]			2.69013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06064717	Eh
Final Single Point Energy	-615.07167092
CPCM Dielectric	-0.02662531	Eh
Nuclear Repulsion	828.42345321	Eh
Dispersion correction	-0.011023750	Eh

Report data

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