propamocarb_CONF23_gas

Title:	propamocarb_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398026
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_CONF23_gas
O	-1.584707	-0.027037	0.285441
O	-1.252821	2.088955	-0.417886
N	2.483945	-0.995932	0.222183
N	0.350748	0.937399	0.728166
C	2.439075	1.398400	-0.530823
C	3.263522	0.189060	-0.102259
C	1.431034	1.867999	0.515070
C	3.289356	-1.976226	0.915821
C	1.853750	-1.579713	-0.942488
C	-2.904082	-0.009656	-0.241801
C	-3.502949	-1.387794	-0.045009
C	-0.857178	1.094993	0.141669
C	-4.926165	-1.454303	-0.581327
H	3.142322	2.213187	-0.725651
H	1.925056	1.219841	-1.478751
H	3.825515	0.466429	0.795008
H	4.017073	-0.030947	-0.878928
H	1.945255	2.036367	1.466465
H	1.001858	2.822851	0.216557
H	0.634044	0.006218	0.999820
H	2.674714	-2.831603	1.198976
H	3.699213	-1.547247	1.830992
H	4.131420	-2.354112	0.314766
H	1.261278	-2.446108	-0.646824
H	2.578869	-1.909290	-1.702713
H	1.172531	-0.872542	-1.413713
H	-2.890172	0.253464	-1.304012
H	-3.508128	0.747775	0.268044
H	-2.880724	-2.130709	-0.550396
H	-3.493550	-1.642830	1.017729
H	-5.350548	-2.448777	-0.446985
H	-5.580098	-0.746930	-0.069129
H	-4.964592	-1.223617	-1.647381

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	1.420928
O1	C12	1.344961
O2	C12	1.207309
N3	C9	1.447206
N3	C8	1.445959
N3	C6	1.455063
N4	H20	1.010520
N4	C12	1.351998
N4	C7	1.441681
C5	C6	1.525085
C5	H14	1.093797
C5	H15	1.093008
C5	C7	1.526618
C6	H17	1.104290
C6	H16	1.094467
C7	H18	1.094497
C7	H19	1.088597
C8	H23	1.101425
C8	H22	1.090662
C8	H21	1.090702
C9	H26	1.089130
C9	H24	1.090450
C9	H25	1.101072
C10	H27	1.094403
C10	H28	1.094767
C10	C11	1.515465
C11	H30	1.092952
C11	C13	1.522368
C11	H29	1.092933
C13	H32	1.091032
C13	H33	1.091405
C13	H31	1.089554

Total SCF energy

	Value	Units
Total Energy	-615.04742459	Eh
Nuclear Repulsion	866.09961640	Eh
Electronic Energy	-1481.14704100	Eh
One Electron Energy	-2553.71851806	Eh
Two Electron Energy	1072.57147706	Eh
Potential Energy	-1227.28226818	Eh
Kinetic Energy	612.23484359	Eh
Virial Ratio	2.00459396
Dispersion correction	-0.012483543	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.23692	-2.43045	0.80647
y	-9.68032	8.64078	-1.03954
z	-2.37781	2.47705	0.09924
μ [Debye]			3.35371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04742459	Eh
Final Single Point Energy	-615.05990814
Nuclear Repulsion	866.0996164	Eh
Dispersion correction	-0.012483543	Eh

Report data

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