propamocarb_CONF14_octanol

Title:	propamocarb_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397999
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_CONF14_octanol
O	-1.505131	-0.243112	0.800451
O	-1.550901	1.862439	-0.015596
N	2.525737	-0.910323	0.195620
N	0.372731	0.905296	0.745828
C	2.218599	1.358183	-0.832067
C	3.177634	0.273937	-0.352934
C	1.306718	1.899445	0.263684
C	3.466595	-1.717987	0.943240
C	1.880763	-1.701737	-0.833682
C	-2.905657	-0.405576	0.576709
C	-3.232568	-0.786015	-0.855007
C	-0.936907	0.923357	0.456719
C	-4.725758	-1.027550	-1.020065
H	2.826651	2.184501	-1.209439
H	1.615088	1.016222	-1.677165
H	3.802290	0.702015	0.436399
H	3.861950	0.003121	-1.174221
H	1.914540	2.253403	1.101344
H	0.750353	2.760956	-0.101698
H	0.803874	0.015245	0.976643
H	3.889220	-1.139093	1.765640
H	4.301405	-2.092327	0.331873
H	2.958556	-2.582188	1.373725
H	2.588291	-2.086125	-1.584515
H	1.121878	-1.121679	-1.359544
H	1.375634	-2.557243	-0.383089
H	-3.451650	0.492123	0.876656
H	-3.202327	-1.208308	1.253332
H	-2.911373	0.003916	-1.537381
H	-2.678488	-1.688390	-1.126480
H	-4.965564	-1.308078	-2.045770
H	-5.077321	-1.831196	-0.370238
H	-5.304464	-0.133076	-0.781841

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	1.427560
O1	C12	1.342267
O2	C12	1.217352
N3	C9	1.449755
N3	C8	1.447919
N3	C6	1.458888
N4	C12	1.341291
N4	H20	1.015554
N4	C7	1.446764
C5	C6	1.524764
C5	H14	1.093132
C5	H15	1.093322
C5	C7	1.524848
C6	H17	1.102788
C6	H16	1.093843
C7	H18	1.093804
C7	H19	1.088691
C8	H22	1.100367
C8	H21	1.090904
C8	H23	1.090992
C9	H25	1.090369
C9	H26	1.090908
C9	H24	1.100954
C10	H28	1.090968
C10	C11	1.517042
C10	H27	1.092676
C11	H30	1.093153
C11	C13	1.521578
C11	H29	1.092150
C13	H33	1.091666
C13	H32	1.091659
C13	H31	1.090080

Solvation input


CPCM Dielectric	-0.01842854Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06237121	Eh
Nuclear Repulsion	872.56018412	Eh
Electronic Energy	-1487.62255533	Eh
One Electron Energy	-2566.97929229	Eh
Two Electron Energy	1079.35673696	Eh
Potential Energy	-1227.27402004	Eh
Kinetic Energy	612.21164882	Eh
Virial Ratio	2.00465643
Dispersion correction	-0.012781652	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.03303	-2.68722	1.34580
y	-8.10116	6.81432	-1.28684
z	-4.95591	4.81863	-0.13728
μ [Debye]			4.74574

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06237121	Eh
Final Single Point Energy	-615.07515287
CPCM Dielectric	-0.01842854	Eh
Nuclear Repulsion	872.56018412	Eh
Dispersion correction	-0.012781652	Eh

Report data

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