propamocarb_CONF6_gas

Title:	propamocarb_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398010
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_CONF6_gas
O	-1.676903	0.026359	-0.984832
O	-1.524543	2.043183	0.018892
N	2.278146	-1.035927	-0.020397
N	0.310892	0.964042	-0.797846
C	2.078144	1.281493	0.916571
C	2.977099	0.105360	0.550303
C	1.303951	1.862020	-0.264214
C	3.200239	-1.963868	-0.636416
C	1.438677	-1.708785	0.946610
C	-3.081693	-0.005388	-0.763339
C	-3.448237	-0.488320	0.628445
C	-1.005667	1.099918	-0.529302
C	-2.890791	-1.864249	0.965331
H	1.381788	1.020926	1.717510
H	2.722030	2.064479	1.326892
H	3.568400	-0.190841	1.434578
H	3.699732	0.453099	-0.194520
H	0.804149	2.781850	0.034325
H	2.005909	2.128459	-1.060617
H	0.656126	0.059269	-1.086555
H	3.775229	-1.460901	-1.414879
H	2.649455	-2.778633	-1.107918
H	3.913623	-2.409836	0.074355
H	0.675432	-1.036241	1.336788
H	2.004640	-2.109368	1.802096
H	0.919239	-2.540697	0.469680
H	-3.464392	-0.699641	-1.513920
H	-3.522964	0.974725	-0.954407
H	-3.126275	0.247334	1.367688
H	-4.540655	-0.512066	0.681974
H	-3.213775	-2.184651	1.955828
H	-3.227680	-2.617264	0.250396
H	-1.800848	-1.870947	0.958626

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	1.422498
O1	C12	1.345583
O2	C12	1.208097
N3	C8	1.445963
N3	C9	1.446564
N3	C6	1.454912
N4	C12	1.350521
N4	H20	1.010521
N4	C7	1.441282
C5	C6	1.524979
C5	H15	1.093627
C5	H14	1.092845
C5	C7	1.526643
C6	H16	1.104226
C6	H17	1.094478
C7	H18	1.088584
C7	H19	1.094528
C8	H23	1.101363
C8	H21	1.090685
C8	H22	1.090651
C9	H25	1.101198
C9	H26	1.090576
C9	H24	1.089540
C10	H28	1.091718
C10	C11	1.518104
C10	H27	1.091704
C11	H30	1.093986
C11	C13	1.522307
C11	H29	1.091479
C13	H33	1.089984
C13	H31	1.089982
C13	H32	1.091631

Total SCF energy

	Value	Units
Total Energy	-615.04693500	Eh
Nuclear Repulsion	888.67795201	Eh
Electronic Energy	-1503.72488701	Eh
One Electron Energy	-2598.91008827	Eh
Two Electron Energy	1095.18520127	Eh
Potential Energy	-1227.29041905	Eh
Kinetic Energy	612.24348405	Eh
Virial Ratio	2.00457898
Dispersion correction	-0.013772560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69855	-4.84387	0.85468
y	-10.10396	9.15397	-0.94999
z	5.58358	-5.50559	0.07799
μ [Debye]			3.25413

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.046935	Eh
Final Single Point Energy	-615.06070756
Nuclear Repulsion	888.67795201	Eh
Dispersion correction	-0.013772560	Eh

Report data

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