propamocarb_CONF224_gas

Title:	propamocarb_CONF224_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398028
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_CONF224_gas
O	-2.359266	0.863765	-0.657089
O	-0.925993	-0.864819	-0.407491
N	3.430753	-0.683956	0.564451
N	-0.414940	1.223224	0.332513
C	1.920477	0.996878	-0.469747
C	3.341434	0.604773	-0.088834
C	0.948284	0.918665	0.702764
C	4.764298	-0.928866	1.055392
C	2.959748	-1.772924	-0.260829
C	-3.342308	0.005562	-1.228016
C	-4.185851	-0.695104	-0.178555
C	-1.206364	0.301391	-0.260717
C	-4.900235	0.260048	0.766879
H	1.944141	2.017067	-0.864003
H	1.551986	0.369264	-1.283994
H	3.740752	1.353865	0.603172
H	3.976244	0.654481	-0.992772
H	0.978372	-0.072234	1.151762
H	1.248224	1.617913	1.486402
H	-0.704779	2.184952	0.293772
H	5.524408	-0.991301	0.259114
H	4.791949	-1.866127	1.612799
H	5.065714	-0.132398	1.737913
H	3.510836	-1.869775	-1.210848
H	1.900164	-1.662729	-0.492125
H	3.067968	-2.713080	0.280970
H	-2.873443	-0.723198	-1.891776
H	-3.966526	0.664110	-1.834923
H	-4.920822	-1.304673	-0.712404
H	-3.563332	-1.395074	0.382307
H	-4.195781	0.854174	1.347904
H	-5.545091	0.951933	0.221985
H	-5.527088	-0.285302	1.472124

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	1.342594
O1	C10	1.424374
O2	C12	1.208386
N3	C8	1.441994
N3	C9	1.445263
N3	C6	1.447612
N4	C12	1.352054
N4	H20	1.005201
N4	C7	1.445068
C5	C6	1.522485
C5	H14	1.093976
C5	H15	1.092100
C5	C7	1.525142
C6	H16	1.095201
C6	H17	1.105694
C7	H18	1.088295
C7	H19	1.092246
C8	H23	1.091351
C8	H22	1.090837
C8	H21	1.102599
C9	H26	1.090482
C9	H24	1.102549
C9	H25	1.090119
C10	C11	1.517849
C10	H27	1.091560
C10	H28	1.091636
C11	C13	1.522007
C11	H30	1.091812
C11	H29	1.093961
C13	H33	1.089827
C13	H31	1.089418
C13	H32	1.091537

Total SCF energy

	Value	Units
Total Energy	-615.04553707	Eh
Nuclear Repulsion	851.78540025	Eh
Electronic Energy	-1466.83093732	Eh
One Electron Energy	-2525.32221119	Eh
Two Electron Energy	1058.49127388	Eh
Potential Energy	-1227.28252142	Eh
Kinetic Energy	612.23698435	Eh
Virial Ratio	2.00458736
Dispersion correction	-0.012244632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.66759	-5.63213	0.03546
y	-2.34497	3.15055	0.80558
z	1.70218	-1.75380	-0.05162
μ [Debye]			2.05379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04553707	Eh
Final Single Point Energy	-615.0577817
Nuclear Repulsion	851.78540025	Eh
Dispersion correction	-0.012244632	Eh

Report data

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