propamocarb_CONF6_octanol

Title:	propamocarb_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397926
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_octanol
O	-1.645870	0.028192	-0.965009
O	-1.518244	2.051789	0.025350
N	2.248948	-1.023378	-0.052419
N	0.324548	1.004591	-0.813384
C	2.080167	1.288563	0.914882
C	2.960934	0.102261	0.540459
C	1.323757	1.893827	-0.262134
C	3.180762	-1.971955	-0.626290
C	1.382837	-1.684285	0.902874
C	-3.058231	-0.029727	-0.751968
C	-3.427162	-0.507108	0.638860
C	-0.982574	1.107190	-0.524617
C	-2.873431	-1.881637	0.981668
H	1.377568	1.032323	1.712305
H	2.736842	2.058295	1.329352
H	3.533963	-0.215658	1.428138
H	3.697956	0.447185	-0.191047
H	0.841344	2.822145	0.039152
H	2.031296	2.154204	-1.053866
H	0.682238	0.094513	-1.081214
H	3.784093	-1.490493	-1.397762
H	2.637646	-2.792944	-1.097325
H	3.868835	-2.409258	0.113969
H	0.633113	-0.999329	1.298769
H	1.932691	-2.105078	1.759047
H	0.850267	-2.502236	0.415537
H	-3.418247	-0.739606	-1.498426
H	-3.519277	0.935749	-0.969804
H	-3.111858	0.225595	1.385211
H	-4.519845	-0.530742	0.680886
H	-3.204048	-2.198073	1.971707
H	-3.209978	-2.635875	0.267162
H	-1.782589	-1.894173	0.987688

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	1.429512
O1	C12	1.340949
O2	C12	1.217240
N3	C8	1.448242
N3	C9	1.448976
N3	C6	1.457907
N4	C12	1.342565
N4	H20	1.013862
N4	C7	1.446733
C5	C6	1.524223
C5	H15	1.093387
C5	H14	1.093246
C5	C7	1.524424
C6	H16	1.103362
C6	H17	1.094201
C7	H18	1.088701
C7	H19	1.093274
C8	H23	1.101209
C8	H21	1.091322
C8	H22	1.091271
C9	H25	1.101108
C9	H26	1.090950
C9	H24	1.089947
C10	H28	1.091861
C10	H27	1.091210
C10	C11	1.516049
C11	C13	1.521008
C11	H30	1.093746
C11	H29	1.092387
C13	H33	1.090931
C13	H31	1.090695
C13	H32	1.092089

Solvation input


CPCM Dielectric	-0.01838564Eh
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	-615.06203056	Eh
Nuclear Repulsion	889.89550846	Eh
Electronic Energy	-1504.95753903	Eh
One Electron Energy	-2601.60049658	Eh
Two Electron Energy	1096.64295755	Eh
Potential Energy	-1227.27324347	Eh
Kinetic Energy	612.21121291	Eh
Virial Ratio	2.00465659
Dispersion correction	-0.013866576	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.61159	-4.47956	1.13203
y	-10.24557	8.91613	-1.32944
z	5.62660	-5.51769	0.10891
μ [Debye]			4.44689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06203056	Eh
Final Single Point Energy	-615.07589714
CPCM Dielectric	-0.01838564	Eh
Nuclear Repulsion	889.89550846	Eh
Dispersion correction	-0.013866576	Eh

Report data

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