propamocarb_CONF184_gas

Title:	propamocarb_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398036
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_CONF184_gas
O	-1.860473	-0.174189	0.976649
O	-1.444867	1.975250	0.415183
N	2.609040	-0.863403	-0.147207
N	0.200175	0.600523	1.169511
C	1.792834	1.452545	-0.542163
C	1.946254	0.032497	-1.075397
C	1.295474	1.498120	0.902318
C	3.996300	-0.519945	0.062269
C	2.470949	-2.243745	-0.548898
C	-3.229412	-0.032073	0.613759
C	-3.462312	-0.166367	-0.880713
C	-1.067314	0.898240	0.810063
C	-2.941998	-1.471190	-1.466808
H	2.734659	2.004527	-0.605426
H	1.090924	1.982753	-1.189464
H	2.452692	0.061269	-2.055895
H	0.949149	-0.373611	-1.266692
H	2.100294	1.229355	1.586277
H	0.992038	2.513321	1.156034
H	0.439967	-0.362639	1.337455
H	4.603615	-0.587991	-0.854615
H	4.437140	-1.188567	0.802899
H	4.092556	0.495138	0.447772
H	2.910351	-2.898572	0.205033
H	2.953996	-2.473210	-1.512026
H	1.415239	-2.505278	-0.637275
H	-3.625739	0.918057	0.977295
H	-3.740125	-0.836511	1.146303
H	-4.541716	-0.094648	-1.043266
H	-3.021794	0.687474	-1.398272
H	-1.859261	-1.553969	-1.370432
H	-3.383260	-2.336800	-0.969616
H	-3.181264	-1.545042	-2.527473

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	C10	1.423334
O1	C12	1.344231
O2	C12	1.207654
N3	C6	1.450331
N3	C8	1.444415
N3	C9	1.444219
N4	C12	1.350691
N4	H20	1.006671
N4	C7	1.441094
C5	C6	1.524602
C5	C7	1.528388
C5	H15	1.092152
C5	H14	1.093490
C6	H16	1.103940
C6	H17	1.093497
C7	H19	1.089531
C7	H18	1.089849
C8	H22	1.090838
C8	H21	1.101879
C8	H23	1.090079
C9	H25	1.101637
C9	H26	1.091207
C9	H24	1.091002
C10	C11	1.518461
C10	H27	1.091779
C10	H28	1.091582
C11	H30	1.091315
C11	H29	1.093929
C11	C13	1.522103
C13	H32	1.091418
C13	H31	1.090165
C13	H33	1.089822

Total SCF energy

	Value	Units
Total Energy	-615.04593315	Eh
Nuclear Repulsion	883.93524661	Eh
Electronic Energy	-1498.98117976	Eh
One Electron Energy	-2589.39645127	Eh
Two Electron Energy	1090.41527151	Eh
Potential Energy	-1227.29509817	Eh
Kinetic Energy	612.24916502	Eh
Virial Ratio	2.00456802
Dispersion correction	-0.013513569	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.90644	-6.27015	0.63628
y	-7.57234	6.69377	-0.87857
z	-7.58668	7.38944	-0.19724
μ [Debye]			2.80248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04593315	Eh
Final Single Point Energy	-615.05944672
Nuclear Repulsion	883.93524661	Eh
Dispersion correction	-0.013513569	Eh

Report data

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