propamocarb_CONF1_gas

Title:	propamocarb_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465006
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF1_gas
O	-1.015318	0.611583	0.617555
O	-1.050153	-1.331590	-0.591506
N	3.042218	0.978293	0.740305
N	0.868481	-0.309182	-0.107731
C	3.046602	-0.590670	-1.161005
C	3.765136	-0.126310	0.102048
C	1.693322	-1.235338	-0.886235
C	3.523503	1.276493	2.083890
C	-2.695796	1.210921	-2.245309
C	-2.382166	0.520496	1.107764
C	-3.375285	1.270596	0.248374
C	-0.418008	-0.340408	-0.024441
C	-3.644610	0.722502	-1.155839
H	2.928156	0.244545	-1.857314
H	3.666065	-1.327331	-1.674261
H	4.801813	0.142049	-0.129864
H	3.814787	-0.951492	0.818245
H	1.193543	-1.491266	-1.820245
H	1.824488	-2.159911	-0.318874
H	1.452917	0.394651	0.429894
H	2.992255	2.138684	2.481627
H	4.596493	1.487102	2.118331
H	3.327003	0.429518	2.740275
H	-1.647575	0.963262	-2.078523
H	-2.748976	2.295785	-2.331923
H	-2.973450	0.795615	-3.213005
H	-2.329242	0.964163	2.099899
H	-2.665350	-0.528334	1.240872
H	-4.304083	1.249490	0.824824
H	-3.087825	2.323054	0.190623
H	-4.654434	1.018964	-1.442199
H	-1.996842	-1.181164	-0.726052
H	-3.706426	-0.376666	-1.134897
H	3.146291	1.807197	0.164979

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C12	1.294305
O1	C10	1.454949
O2	C12	1.305225
O2	H32	0.967962
N3	C8	1.458005
N3	H34	1.014354
N3	C6	1.466332
N4	C7	1.464307
N4	H20	1.061125
N4	C12	1.289560
C5	H14	1.093828
C5	H15	1.090796
C5	C7	1.523963
C5	C6	1.525524
C6	H17	1.093768
C6	H16	1.095673
C7	H19	1.092675
C7	H18	1.089795
C8	H23	1.089413
C8	H22	1.094006
C8	H21	1.088022
C9	H26	1.089039
C9	H24	1.089917
C9	H25	1.089615
C9	C13	1.525040
C10	H28	1.094511
C10	C11	1.512444
C10	H27	1.088105
C11	H30	1.092537
C11	H29	1.093346
C11	C13	1.531260
C13	H33	1.101104
C13	H31	1.090704

Total SCF energy

	Value	Units
Total Energy	-615.41682593	Eh
Nuclear Repulsion	884.72078571	Eh
Electronic Energy	-1500.13761164	Eh
One Electron Energy	-2575.00512000	Eh
Two Electron Energy	1074.86750836	Eh
Potential Energy	-1227.98961089	Eh
Kinetic Energy	612.57278496	Eh
Virial Ratio	2.00464278

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.35840	-1.61476	-0.25635
y	3.68662	-3.80661	-0.11999
z	-1.55856	1.73938	0.18082
μ [Debye]			0.85372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41682593	Eh
Dispersion correction	-0.01331705	Eh
Final Single Point Energy	-615.43014299	Eh
Nuclear Repulsion	884.72078571	Eh

Report data

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