propamocarb_CONF561_octanol

Title:	propamocarb_CONF561_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397929
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_CONF561_octanol
O	-2.284576	0.767499	0.819852
O	-1.457317	1.620667	-1.099998
N	3.065926	-1.518941	-0.231682
N	-0.146589	1.315568	0.729746
C	1.870980	0.643243	-0.579988
C	2.407990	-0.389293	0.400635
C	1.088240	1.751446	0.115632
C	3.377723	-2.535268	0.748995
C	4.260008	-1.129974	-0.950688
C	-3.596750	0.661776	0.257382
C	-3.774206	-0.555103	-0.629639
C	-1.305309	1.258259	0.052063
C	-3.430782	-1.868787	0.056186
H	2.691375	1.119859	-1.121959
H	1.237449	0.157188	-1.327176
H	1.575163	-0.785223	0.989277
H	3.080123	0.116635	1.118456
H	1.701017	2.205019	0.896889
H	0.862385	2.544832	-0.596071
H	-0.116128	0.938940	1.664271
H	2.467507	-2.872871	1.247942
H	4.077636	-2.195908	1.529528
H	3.826018	-3.403331	0.262601
H	4.748622	-2.014951	-1.360996
H	4.998050	-0.605960	-0.321687
H	4.022121	-0.480563	-1.793288
H	-3.857148	1.577953	-0.277244
H	-4.254908	0.590207	1.124562
H	-4.825143	-0.562815	-0.933200
H	-3.194862	-0.444468	-1.548349
H	-3.653111	-2.714770	-0.595382
H	-2.372876	-1.931044	0.315054
H	-4.006213	-2.003820	0.974734

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	1.431555
O1	C12	1.337651
O2	C12	1.217247
N3	C8	1.446328
N3	C9	1.447099
N3	C6	1.452174
N4	C7	1.446350
N4	C12	1.343566
N4	H20	1.008025
C5	C7	1.524691
C5	C6	1.521884
C5	H14	1.092677
C5	H15	1.093573
C6	H17	1.105890
C6	H16	1.094011
C7	H18	1.091598
C7	H19	1.089492
C8	H21	1.091521
C8	H22	1.101942
C8	H23	1.091367
C9	H25	1.102243
C9	H24	1.091000
C9	H26	1.090092
C10	H27	1.092251
C10	H28	1.091007
C10	C11	1.516275
C11	C13	1.521204
C11	H29	1.093927
C11	H30	1.091745
C13	H33	1.092284
C13	H32	1.090896
C13	H31	1.090715

Solvation input


CPCM Dielectric	-0.02227303Eh
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	-615.06217172	Eh
Nuclear Repulsion	849.20251358	Eh
Electronic Energy	-1464.26468530	Eh
One Electron Energy	-2520.22652268	Eh
Two Electron Energy	1055.96183738	Eh
Potential Energy	-1227.25645334	Eh
Kinetic Energy	612.19428162	Eh
Virial Ratio	2.00468461
Dispersion correction	-0.011767830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.32224	-7.75917	0.56307
y	-9.91755	9.57830	-0.33925
z	0.59225	0.81874	1.41100
μ [Debye]			3.95660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06217172	Eh
Final Single Point Energy	-615.07393955
CPCM Dielectric	-0.02227303	Eh
Nuclear Repulsion	849.20251358	Eh
Dispersion correction	-0.011767830	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License