propamocarb_CONF28_gas

Title:	propamocarb_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/269872
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF28_gas
O	-1.611979	-0.012289	0.256042
O	-1.255695	2.081493	-0.499005
N	2.520908	-0.995193	0.307267
N	0.340888	0.935230	0.659731
C	2.467121	1.365401	-0.542828
C	3.293751	0.190364	-0.032001
C	1.420989	1.865815	0.448812
C	3.313697	-1.927435	1.077565
C	1.958791	-1.639133	-0.860901
C	-2.932343	0.013844	-0.268854
C	-3.580060	-1.323451	0.026073
C	-0.869712	1.095426	0.081508
C	-5.004715	-1.375683	-0.508008
H	3.164716	2.181156	-0.752443
H	1.986320	1.136019	-1.497115
H	3.811734	0.514842	0.875801
H	4.083360	-0.046596	-0.766523
H	1.902596	2.076928	1.408785
H	0.994334	2.804129	0.098911
H	0.615910	0.013010	0.966709
H	3.667932	-1.452795	1.993253
H	4.192799	-2.306543	0.533449
H	2.706511	-2.786422	1.364982
H	1.381620	-2.513631	-0.559354
H	2.725847	-1.971387	-1.577880
H	1.277351	-0.970111	-1.384682
H	-2.912301	0.199818	-1.346922
H	-3.507944	0.826004	0.185237
H	-2.986113	-2.124150	-0.421603
H	-3.580683	-1.499929	1.104371
H	-5.469086	-2.337759	-0.295185
H	-5.629862	-0.603918	-0.056496
H	-5.033756	-1.230375	-1.588903

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	1.421112
O1	C12	1.344788
O2	C12	1.207604
N3	C6	1.455313
N3	C9	1.447498
N3	C8	1.446011
N4	C7	1.441212
N4	C12	1.351132
N4	H20	1.010130
C5	C7	1.525830
C5	C6	1.524786
C5	H14	1.093633
C5	H15	1.092909
C6	H17	1.104154
C6	H16	1.094393
C7	H18	1.094560
C7	H19	1.088530
C8	H22	1.101184
C8	H21	1.090527
C8	H23	1.090478
C9	H25	1.101284
C9	H24	1.090323
C9	H26	1.089173
C10	C11	1.514885
C10	H27	1.094175
C10	H28	1.094129
C11	C13	1.522371
C11	H29	1.092843
C11	H30	1.092644
C13	H32	1.091006
C13	H33	1.091005
C13	H31	1.089277

Total SCF energy

	Value	Units
Total Energy	-615.04754833	Eh
Nuclear Repulsion	863.37147791	Eh
Electronic Energy	-1478.41902624	Eh
One Electron Energy	-2548.26991101	Eh
Two Electron Energy	1069.85088477	Eh
Potential Energy	-1227.28811470	Eh
Kinetic Energy	612.24056637	Eh
Virial Ratio	2.00458477
Dispersion correction	-0.012322236	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.31132	-2.50048	0.81084
y	-9.56293	8.53181	-1.03112
z	-1.70552	1.86522	0.15970
μ [Debye]			3.35880

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04754833	Eh
Nuclear Repulsion	863.37147791	Eh
Dispersion correction	-0.012322236	Eh

Report data

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