propamocarb_CONF333_octanol

Title:	propamocarb_CONF333_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397977
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_CONF333_octanol
O	-2.224961	0.811563	-0.955055
O	-1.324367	1.570958	0.976229
N	2.901611	-1.547424	-0.059411
N	-0.132169	1.509245	-0.954066
C	1.856826	0.735876	0.338327
C	2.214793	-0.399869	-0.621175
C	1.136728	1.881545	-0.364436
C	2.102718	-2.287767	0.888745
C	4.208953	-1.237219	0.469069
C	-3.453314	0.430431	-0.328287
C	-3.513981	-1.066756	-0.099449
C	-1.232559	1.309290	-0.208292
C	-2.460772	-1.609797	0.854571
H	1.236337	0.367499	1.159635
H	2.762571	1.146352	0.793652
H	2.838614	0.003971	-1.426239
H	1.301915	-0.769195	-1.098916
H	0.977893	2.706437	0.330760
H	1.759121	2.273702	-1.170475
H	-0.131014	1.154394	-1.897599
H	1.127767	-2.522471	0.456296
H	1.926208	-1.768750	1.842620
H	2.590495	-3.236051	1.125657
H	4.199766	-0.634709	1.389709
H	4.796435	-0.695142	-0.274582
H	4.745905	-2.160726	0.697281
H	-4.241096	0.737094	-1.017621
H	-3.599000	0.977642	0.604133
H	-4.511473	-1.282526	0.293500
H	-3.447505	-1.583966	-1.060621
H	-1.448931	-1.492937	0.461653
H	-2.502703	-1.116262	1.826648
H	-2.613425	-2.676752	1.021923

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	1.338002
O1	C10	1.430717
O2	C12	1.216548
N3	C9	1.443836
N3	C8	1.444070
N3	C6	1.450579
N4	C12	1.344254
N4	H20	1.008055
N4	C7	1.447885
C5	C7	1.524787
C5	H15	1.093703
C5	H14	1.093277
C5	C6	1.529281
C6	H16	1.095613
C6	H17	1.094525
C7	H19	1.091265
C7	H18	1.090400
C8	H21	1.092075
C8	H23	1.092381
C8	H22	1.100187
C9	H24	1.100309
C9	H26	1.092366
C9	H25	1.091787
C10	H27	1.090791
C10	C11	1.515789
C10	H28	1.090904
C11	H29	1.093598
C11	H30	1.093516
C11	C13	1.521281
C13	H31	1.091725
C13	H32	1.090994
C13	H33	1.090735

Solvation input


CPCM Dielectric	-0.02178456Eh
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	-615.05990628	Eh
Nuclear Repulsion	873.03067974	Eh
Electronic Energy	-1488.09058602	Eh
One Electron Energy	-2567.81760345	Eh
Two Electron Energy	1079.72701743	Eh
Potential Energy	-1227.26370437	Eh
Kinetic Energy	612.20379809	Eh
Virial Ratio	2.00466529
Dispersion correction	-0.013485114	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.23461	-7.00755	0.22707
y	-9.88078	9.56476	-0.31603
z	3.66228	-4.61160	-0.94933
μ [Debye]			2.60786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05990628	Eh
Final Single Point Energy	-615.0733914
CPCM Dielectric	-0.02178456	Eh
Nuclear Repulsion	873.03067974	Eh
Dispersion correction	-0.013485114	Eh

Report data

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