propamocarb_CONF361_gas

Title:	propamocarb_CONF361_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398017
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_CONF361_gas
O	-1.780345	-0.130393	0.275554
O	-1.160284	2.014509	-0.044317
N	2.877019	-0.970717	0.049865
N	0.238885	0.502151	0.919149
C	2.190597	1.389060	-0.343947
C	2.435300	0.003233	-0.930116
C	1.397275	1.358095	0.961154
C	4.183413	-0.668011	0.586396
C	2.832360	-2.313179	-0.480902
C	-3.060189	0.144094	-0.279470
C	-3.883680	-1.124955	-0.206302
C	-0.918282	0.897404	0.343662
C	-5.274532	-0.915325	-0.788213
H	3.131940	1.916960	-0.167653
H	1.650309	1.979955	-1.086472
H	3.139088	0.085060	-1.776959
H	1.497274	-0.362998	-1.355308
H	2.027206	1.002057	1.776332
H	1.082338	2.367266	1.225072
H	0.396523	-0.480881	1.066396
H	4.455028	-1.407312	1.340942
H	4.189053	0.306577	1.074601
H	4.976752	-0.662871	-0.178256
H	3.518901	-2.475539	-1.327050
H	1.823664	-2.547741	-0.824160
H	3.091151	-3.032687	0.297349
H	-2.961570	0.478852	-1.316652
H	-3.550665	0.950937	0.272521
H	-3.372180	-1.925866	-0.745699
H	-3.961476	-1.448571	0.834483
H	-5.820014	-0.137583	-0.251744
H	-5.229771	-0.620374	-1.837539
H	-5.865757	-1.828171	-0.729918

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	1.343189
O1	C10	1.421758
O2	C12	1.207069
N3	C8	1.444355
N3	C9	1.444269
N3	C6	1.450537
N4	C7	1.440927
N4	C12	1.351461
N4	H20	1.006421
C5	C7	1.527615
C5	H14	1.093565
C5	C6	1.524464
C5	H15	1.091976
C6	H17	1.093072
C6	H16	1.104154
C7	H18	1.089996
C7	H19	1.089617
C8	H21	1.090725
C8	H23	1.101865
C8	H22	1.090045
C9	H24	1.101665
C9	H25	1.091015
C9	H26	1.091027
C10	H28	1.093735
C10	H27	1.094319
C10	C11	1.514588
C11	H30	1.092709
C11	H29	1.092721
C11	C13	1.522181
C13	H31	1.090978
C13	H32	1.090910
C13	H33	1.089143

Total SCF energy

	Value	Units
Total Energy	-615.04654242	Eh
Nuclear Repulsion	857.10358505	Eh
Electronic Energy	-1472.15012747	Eh
One Electron Energy	-2535.71579822	Eh
Two Electron Energy	1063.56567075	Eh
Potential Energy	-1227.29399343	Eh
Kinetic Energy	612.24745100	Eh
Virial Ratio	2.00457183
Dispersion correction	-0.012197204	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96317	-3.41027	0.55290
y	-7.42331	6.43419	-0.98912
z	-3.45840	3.44108	-0.01733
μ [Debye]			2.88060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04654242	Eh
Final Single Point Energy	-615.05873963
Nuclear Repulsion	857.10358505	Eh
Dispersion correction	-0.012197204	Eh

Report data

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