propamocarb_CONF270_octanol

Title:	propamocarb_CONF270_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397983
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_CONF270_octanol
O	-2.425211	0.327906	-1.006681
O	-1.345600	1.213305	0.768968
N	3.811306	-0.778757	0.413719
N	-0.435321	-0.462035	-0.463725
C	1.829760	0.552176	-0.309321
C	3.158460	0.518461	0.433552
C	0.846204	-0.490793	0.207556
C	4.909808	-0.820670	1.351585
C	4.257031	-1.148330	-0.910474
C	-3.601693	1.092885	-0.728824
C	-4.493831	0.433239	0.304416
C	-1.394568	0.425009	-0.156896
C	-4.931974	-0.972381	-0.077103
H	1.403495	1.550547	-0.180979
H	1.974270	0.420376	-1.384933
H	2.973213	0.780860	1.479556
H	3.814721	1.309852	0.030974
H	1.254317	-1.491591	0.075770
H	0.692221	-0.360195	1.280443
H	-0.548046	-1.019175	-1.296068
H	4.554628	-0.602592	2.360392
H	5.716014	-0.105641	1.120762
H	5.352353	-1.818347	1.368421
H	4.721968	-2.135305	-0.885121
H	4.992506	-0.445307	-1.334863
H	3.419997	-1.207976	-1.606753
H	-4.119498	1.156954	-1.686857
H	-3.338478	2.109243	-0.429635
H	-3.999766	0.424722	1.278971
H	-5.371894	1.075503	0.416101
H	-4.088447	-1.660842	-0.141968
H	-5.622129	-1.378674	0.663261
H	-5.443444	-0.982274	-1.041848

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	C12	1.339324
O1	C10	1.430562
O2	C12	1.216977
N3	C8	1.445011
N3	C9	1.445248
N3	C6	1.452369
N4	C7	1.446980
N4	H20	1.007922
N4	C12	1.342068
C5	C7	1.523919
C5	H15	1.093250
C5	H14	1.093123
C5	C6	1.522643
C6	H17	1.104105
C6	H16	1.094209
C7	H18	1.088816
C7	H19	1.091720
C8	H23	1.091553
C8	H21	1.091514
C8	H22	1.102050
C9	H25	1.102393
C9	H24	1.091297
C9	H26	1.090407
C10	H28	1.091687
C10	H27	1.090896
C10	C11	1.516123
C11	H29	1.092671
C11	H30	1.093605
C11	C13	1.520952
C13	H31	1.090745
C13	H32	1.090654
C13	H33	1.091986

Solvation input


CPCM Dielectric	-0.02049592Eh
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	-615.06243609	Eh
Nuclear Repulsion	837.46970653	Eh
Electronic Energy	-1452.53214262	Eh
One Electron Energy	-2496.89096429	Eh
Two Electron Energy	1044.35882167	Eh
Potential Energy	-1227.26523779	Eh
Kinetic Energy	612.20280170	Eh
Virial Ratio	2.00467106
Dispersion correction	-0.011781255	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.55365	-7.20126	0.35240
y	-3.88675	3.20535	-0.68140
z	0.38038	-1.43715	-1.05677
μ [Debye]			3.31922

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06243609	Eh
Final Single Point Energy	-615.07421735
CPCM Dielectric	-0.02049592	Eh
Nuclear Repulsion	837.46970653	Eh
Dispersion correction	-0.011781255	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License