propamocarb_CONF13_gas

Title:	propamocarb_CONF13_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398041
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_CONF13_gas
O	-1.536141	-0.225633	0.831272
O	-1.520141	1.827843	-0.108951
N	2.552171	-0.918096	0.191633
N	0.364083	0.892540	0.770300
C	2.207935	1.346918	-0.824527
C	3.183461	0.268325	-0.365983
C	1.302284	1.874020	0.285880
C	3.506005	-1.734821	0.907173
C	1.853912	-1.693962	-0.810675
C	-2.927546	-0.359186	0.573776
C	-3.225552	-0.810426	-0.844909
C	-0.944460	0.918186	0.439650
C	-4.715760	-1.053510	-1.040176
H	2.803465	2.178924	-1.210673
H	1.596551	1.005550	-1.663802
H	3.818471	0.699364	0.414269
H	3.858347	0.005902	-1.199405
H	1.918237	2.223290	1.120809
H	0.738876	2.735109	-0.069299
H	0.773128	0.020604	1.077018
H	3.967528	-1.157106	1.708815
H	4.312035	-2.128576	0.268539
H	2.999327	-2.585749	1.363940
H	1.065066	-1.105937	-1.278050
H	1.376173	-2.555962	-0.344211
H	2.517654	-2.064973	-1.607236
H	-3.451747	0.574225	0.792843
H	-3.274375	-1.110789	1.285757
H	-2.880298	-0.052070	-1.549514
H	-2.668935	-1.726765	-1.058464
H	-5.089783	-1.825084	-0.364766
H	-5.294785	-0.146837	-0.858192
H	-4.931092	-1.378414	-2.057502

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	1.421319
O1	C12	1.346022
O2	C12	1.208242
N3	C9	1.447120
N3	C8	1.445281
N3	C6	1.455011
N4	C12	1.349916
N4	H20	1.010775
N4	C7	1.441592
C5	C6	1.524886
C5	H14	1.093617
C5	H15	1.093026
C5	C7	1.526776
C6	H17	1.104051
C6	H16	1.094452
C7	H18	1.094758
C7	H19	1.088602
C8	H22	1.101172
C8	H21	1.090591
C8	H23	1.090613
C9	H24	1.089262
C9	H26	1.101232
C9	H25	1.090352
C10	H28	1.091840
C10	C11	1.518253
C10	H27	1.092718
C11	H30	1.093209
C11	C13	1.522478
C11	H29	1.091225
C13	H32	1.091075
C13	H31	1.091512
C13	H33	1.089441

Total SCF energy

	Value	Units
Total Energy	-615.04744476	Eh
Nuclear Repulsion	872.99113091	Eh
Electronic Energy	-1488.03857566	Eh
One Electron Energy	-2567.56086853	Eh
Two Electron Energy	1079.52229286	Eh
Potential Energy	-1227.29086037	Eh
Kinetic Energy	612.24341562	Eh
Virial Ratio	2.00457993
Dispersion correction	-0.012821157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.96542	-3.01436	0.95106
y	-8.03910	7.14361	-0.89550
z	-4.84824	4.80140	-0.04684
μ [Debye]			3.32250

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.04744476	Eh
Final Single Point Energy	-615.06026591
Nuclear Repulsion	872.99113091	Eh
Dispersion correction	-0.012821157	Eh

Report data

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