propamocarb_CONF269_octanol

Title:	propamocarb_CONF269_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397985
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_CONF269_octanol
O	-2.504864	-0.319923	0.844571
O	-1.311936	1.446907	0.098133
N	3.826157	-0.406648	-0.549385
N	-0.461248	-0.658007	0.081426
C	1.781816	0.159137	0.760029
C	3.152737	0.592373	0.261306
C	0.866152	-0.300234	-0.367533
C	5.009069	0.145242	-1.168914
C	4.150046	-1.599053	0.201036
C	-3.682036	0.478784	0.992344
C	-4.439313	0.651974	-0.310082
C	-1.414020	0.255203	0.323498
C	-4.819911	-0.662150	-0.975117
H	1.865432	-0.632372	1.509751
H	1.330395	1.013600	1.270778
H	3.767566	0.897542	1.126410
H	3.027650	1.488252	-0.354196
H	0.790020	0.476882	-1.130569
H	1.283180	-1.175796	-0.862691
H	-0.628823	-1.611414	0.361863
H	5.775294	0.469105	-0.446233
H	4.746946	1.010566	-1.780404
H	5.470398	-0.593902	-1.826489
H	3.250342	-2.082783	0.583085
H	4.815427	-1.408970	1.059143
H	4.648488	-2.321744	-0.447300
H	-3.437788	1.445958	1.436340
H	-4.292767	-0.068122	1.711942
H	-5.342819	1.220746	-0.073126
H	-3.864620	1.272055	-1.002058
H	-5.402857	-1.296384	-0.304124
H	-5.424886	-0.484608	-1.865049
H	-3.943974	-1.230165	-1.290889

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	1.338741
O1	C10	1.430211
O2	C12	1.217115
N3	C8	1.444880
N3	C9	1.445637
N3	C6	1.452156
N4	C7	1.446221
N4	C12	1.341762
N4	H20	1.007825
C5	C7	1.523436
C5	C6	1.521789
C5	H15	1.093047
C5	H14	1.093417
C6	H16	1.104331
C6	H17	1.094115
C7	H19	1.088900
C7	H18	1.091755
C8	H22	1.091519
C8	H21	1.101933
C8	H23	1.091587
C9	H24	1.090607
C9	H25	1.102366
C9	H26	1.091360
C10	H27	1.091886
C10	C11	1.516501
C10	H28	1.090834
C11	H29	1.093605
C11	H30	1.092522
C11	C13	1.521200
C13	H33	1.090696
C13	H32	1.090640
C13	H31	1.091930

Solvation input


CPCM Dielectric	-0.02062587Eh
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	-615.06235312	Eh
Nuclear Repulsion	839.17199761	Eh
Electronic Energy	-1454.23435072	Eh
One Electron Energy	-2500.29346190	Eh
Two Electron Energy	1046.05911117	Eh
Potential Energy	-1227.26986700	Eh
Kinetic Energy	612.20751388	Eh
Virial Ratio	2.00466319
Dispersion correction	-0.011857330	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69072	-7.41718	0.27354
y	-2.99092	1.75686	-1.23406
z	-2.44653	2.85313	0.40660
μ [Debye]			3.37500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06235312	Eh
Final Single Point Energy	-615.07421045
CPCM Dielectric	-0.02062587	Eh
Nuclear Repulsion	839.17199761	Eh
Dispersion correction	-0.011857330	Eh

Report data

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