propamocarb_CONF214_gas

Title:	propamocarb_CONF214_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398030
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_CONF214_gas
O	-2.339554	1.156674	-0.590767
O	-0.988934	-0.654186	-0.571638
N	3.434582	-0.834801	-0.061997
N	-0.150120	1.454237	-0.679741
C	1.720153	0.748880	0.792924
C	3.166091	0.273092	0.830012
C	1.238756	1.059289	-0.620144
C	2.663955	-2.016689	0.249970
C	4.845045	-1.124431	-0.127986
C	-3.494078	0.330364	-0.494418
C	-3.800991	-0.084603	0.932668
C	-1.145357	0.543863	-0.605672
C	-5.098282	-0.878270	1.003666
H	1.057723	0.007483	1.244035
H	1.640175	1.643919	1.416479
H	3.434080	0.034607	1.875898
H	3.817327	1.101330	0.531635
H	1.833760	1.868607	-1.048584
H	1.391310	0.196483	-1.266221
H	-0.389567	2.427081	-0.604271
H	2.843342	-2.397099	1.269258
H	2.920278	-2.813276	-0.449324
H	1.595356	-1.831229	0.140526
H	5.272523	-1.466152	0.829421
H	5.397782	-0.235805	-0.437539
H	5.033410	-1.902056	-0.869510
H	-3.390650	-0.549172	-1.134118
H	-4.308238	0.938863	-0.892188
H	-2.978598	-0.685822	1.323852
H	-3.875613	0.806618	1.561037
H	-5.040507	-1.790759	0.408575
H	-5.322980	-1.171388	2.028314
H	-5.946034	-0.297252	0.636385

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	1.423024
O1	C12	1.342336
O2	C12	1.208697
N3	C9	1.441404
N3	C8	1.445008
N3	C6	1.447479
N4	C7	1.445169
N4	H20	1.004717
N4	C12	1.350838
C5	C7	1.524749
C5	C6	1.522658
C5	H15	1.093761
C5	H14	1.091780
C6	H16	1.105699
C6	H17	1.095041
C7	H18	1.092056
C7	H19	1.088633
C8	H23	1.090081
C8	H21	1.102651
C8	H22	1.090534
C9	H25	1.091328
C9	H26	1.090889
C9	H24	1.102787
C10	H28	1.091489
C10	C11	1.517553
C10	H27	1.092473
C11	C13	1.522469
C11	H29	1.091247
C11	H30	1.093019
C13	H32	1.089179
C13	H33	1.091403
C13	H31	1.090920

Total SCF energy

	Value	Units
Total Energy	-615.04571961	Eh
Nuclear Repulsion	848.49985271	Eh
Electronic Energy	-1463.54557232	Eh
One Electron Energy	-2518.74273929	Eh
Two Electron Energy	1055.19716697	Eh
Potential Energy	-1227.28555397	Eh
Kinetic Energy	612.23983437	Eh
Virial Ratio	2.00458298
Dispersion correction	-0.012006309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.75320	-4.71173	0.04146
y	-5.40223	6.17711	0.77488
z	6.01843	-5.68061	0.33782
μ [Debye]			2.15121

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04571961	Eh
Final Single Point Energy	-615.05772592
Nuclear Repulsion	848.49985271	Eh
Dispersion correction	-0.012006309	Eh

Report data

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