propamocarb_CONF377_gas

Title:	propamocarb_CONF377_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398015
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_CONF377_gas
O	-1.964154	0.097448	0.385103
O	-1.202383	2.200783	0.094862
N	2.729857	-1.041355	-0.031005
N	0.137102	0.552914	0.906992
C	2.108226	1.341555	-0.389150
C	2.287633	-0.047644	-0.990734
C	1.351168	1.328648	0.936772
C	4.061923	-0.783274	0.464529
C	2.626987	-2.378212	-0.567779
C	-3.257316	0.490507	-0.060434
C	-4.127941	-0.747015	-0.124759
C	-1.021912	1.054077	0.426192
C	-3.652727	-1.780013	-1.137215
H	3.072330	1.834383	-0.235464
H	1.569057	1.958009	-1.111737
H	2.965829	0.017285	-1.859674
H	1.324271	-0.379954	-1.386376
H	1.978941	0.911640	1.724203
H	1.110035	2.349207	1.232490
H	0.223497	-0.440676	1.039096
H	4.830255	-0.798797	-0.325337
H	4.334019	-1.534992	1.206596
H	4.114431	0.187998	0.956553
H	1.601209	-2.579532	-0.880256
H	2.887966	-3.110504	0.197767
H	3.281159	-2.555923	-1.436156
H	-3.193464	0.965137	-1.043838
H	-3.683149	1.225863	0.627464
H	-4.200599	-1.196695	0.868807
H	-5.137814	-0.416980	-0.382284
H	-2.667532	-2.168265	-0.882559
H	-4.338169	-2.625958	-1.184203
H	-3.591568	-1.350964	-2.138866

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	1.343372
O1	C10	1.423119
O2	C12	1.207180
N3	C6	1.450553
N3	C8	1.444493
N3	C9	1.444263
N4	C12	1.351165
N4	H20	1.006050
N4	C7	1.441043
C5	C6	1.524455
C5	H14	1.093616
C5	H15	1.092177
C5	C7	1.526883
C6	H17	1.093174
C6	H16	1.104184
C7	H18	1.089973
C7	H19	1.089557
C8	H22	1.090770
C8	H21	1.102027
C8	H23	1.090052
C9	H26	1.101636
C9	H24	1.091051
C9	H25	1.091065
C10	H27	1.093816
C10	H28	1.093291
C10	C11	1.514459
C11	H30	1.093200
C11	H29	1.093007
C11	C13	1.522491
C13	H33	1.091388
C13	H32	1.089799
C13	H31	1.089127

Total SCF energy

	Value	Units
Total Energy	-615.04663879	Eh
Nuclear Repulsion	865.23811092	Eh
Electronic Energy	-1480.28474972	Eh
One Electron Energy	-2551.99666310	Eh
Two Electron Energy	1071.71191338	Eh
Potential Energy	-1227.28935849	Eh
Kinetic Energy	612.24271969	Eh
Virial Ratio	2.00457975
Dispersion correction	-0.012456877	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.99454	-5.49706	0.49748
y	-9.26463	8.25978	-1.00485
z	-4.44900	4.40983	-0.03917
μ [Debye]			2.85173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04663879	Eh
Final Single Point Energy	-615.05909567
Nuclear Repulsion	865.23811092	Eh
Dispersion correction	-0.012456877	Eh

Report data

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