propamocarb_CONF489_gas

Title:	propamocarb_CONF489_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398012
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_CONF489_gas
O	-2.455787	0.429008	0.167055
O	-0.794827	-1.006195	0.680127
N	3.603410	-0.432599	0.361811
N	-0.378471	1.188638	0.259176
C	1.717587	0.561141	-0.916395
C	3.223151	0.386496	-0.769813
C	1.059263	1.082103	0.356564
C	5.029703	-0.406305	0.570782
C	3.105465	-1.786453	0.274483
C	-3.412544	-0.618987	0.285186
C	-4.776251	-0.048271	-0.041887
C	-1.173420	0.103265	0.389688
C	-4.899702	0.476643	-1.465349
H	1.535425	1.256799	-1.740827
H	1.245025	-0.379423	-1.206683
H	3.679564	1.372492	-0.631528
H	3.629521	-0.008672	-1.719151
H	1.310694	0.437726	1.197238
H	1.451779	2.071195	0.602682
H	-0.787422	2.037878	-0.088780
H	5.607177	-0.842912	-0.261130
H	5.285920	-0.958835	1.476016
H	5.371325	0.621478	0.705800
H	3.430601	-2.351759	1.148690
H	3.460482	-2.323330	-0.621029
H	2.015605	-1.806430	0.272935
H	-3.398664	-1.028274	1.298678
H	-3.164668	-1.435964	-0.398838
H	-5.504972	-0.847021	0.120542
H	-5.025538	0.738715	0.674594
H	-4.672473	-0.303104	-2.194447
H	-5.911927	0.827676	-1.665349
H	-4.220689	1.308215	-1.648356

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	1.423950
O1	C12	1.341693
O2	C12	1.207721
N3	C8	1.441760
N3	C9	1.445163
N3	C6	1.447787
N4	H20	1.004750
N4	C7	1.444961
N4	C12	1.351670
C5	H15	1.091899
C5	C6	1.522731
C5	H14	1.093989
C5	C7	1.524866
C6	H17	1.105684
C6	H16	1.095273
C7	H19	1.092221
C7	H18	1.088656
C8	H22	1.091048
C8	H21	1.102805
C8	H23	1.091455
C9	H25	1.102822
C9	H26	1.090044
C9	H24	1.090652
C10	H27	1.093103
C10	H28	1.093976
C10	C11	1.514064
C11	H29	1.093352
C11	H30	1.093086
C11	C13	1.522176
C13	H33	1.089065
C13	H32	1.089873
C13	H31	1.091431

Total SCF energy

	Value	Units
Total Energy	-615.04573947	Eh
Nuclear Repulsion	844.28864012	Eh
Electronic Energy	-1459.33437959	Eh
One Electron Energy	-2510.29936872	Eh
Two Electron Energy	1050.96498913	Eh
Potential Energy	-1227.28169220	Eh
Kinetic Energy	612.23595272	Eh
Virial Ratio	2.00458939
Dispersion correction	-0.011856225	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.27393	-5.42290	-0.14898
y	-1.19075	1.94815	0.75740
z	-4.54556	4.07585	-0.46971
μ [Debye]			2.29676

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04573947	Eh
Final Single Point Energy	-615.0575957
Nuclear Repulsion	844.28864012	Eh
Dispersion correction	-0.011856225	Eh

Report data

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