propamocarb_CONF418_octanol

Title:	propamocarb_CONF418_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397959
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_CONF418_octanol
O	-2.033202	-0.602063	-0.068081
O	-1.336587	1.272188	-1.118263
N	3.920191	-0.609297	-0.004096
N	-0.313290	0.508124	0.760009
C	2.003501	0.987683	-0.023830
C	2.656216	-0.234327	0.606715
C	0.780410	1.455165	0.757166
C	3.756714	-1.073555	-1.364874
C	4.584017	-1.618034	0.791895
C	-3.208960	-0.679051	-0.880203
C	-4.334787	0.190805	-0.355466
C	-1.233169	0.460920	-0.217535
C	-4.720791	-0.111126	1.084540
H	2.727114	1.807191	-0.046474
H	1.708902	0.796843	-1.058843
H	1.947199	-1.081473	0.603051
H	2.853889	-0.006827	1.659095
H	1.052721	1.643074	1.797390
H	0.423094	2.403058	0.356157
H	-0.287028	-0.248498	1.425424
H	3.356391	-0.288444	-2.006207
H	3.090262	-1.947448	-1.451273
H	4.725845	-1.358250	-1.777656
H	4.758741	-1.247825	1.803766
H	5.556214	-1.860302	0.359065
H	4.015500	-2.558368	0.875747
H	-3.496692	-1.730568	-0.843562
H	-2.976018	-0.437283	-1.919007
H	-4.076413	1.246869	-0.463934
H	-5.193568	0.020602	-1.010905
H	-5.573906	0.494585	1.392493
H	-5.000561	-1.158937	1.211832
H	-3.908080	0.102083	1.779961

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	1.431040
O1	C12	1.338776
O2	C12	1.216619
N3	C6	1.453040
N3	C8	1.447058
N3	C9	1.446312
N4	C7	1.446746
N4	C12	1.343130
N4	H20	1.007940
C5	C7	1.524613
C5	C6	1.522147
C5	H14	1.093491
C5	H15	1.092914
C6	H17	1.094685
C6	H16	1.104706
C7	H18	1.091572
C7	H19	1.089488
C8	H23	1.091171
C8	H22	1.102412
C8	H21	1.089938
C9	H24	1.091543
C9	H26	1.102030
C9	H25	1.091422
C10	H28	1.091709
C10	H27	1.090789
C10	C11	1.516405
C11	H29	1.092609
C11	H30	1.093652
C11	C13	1.521111
C13	H33	1.090673
C13	H32	1.091963
C13	H31	1.090654

Solvation input


CPCM Dielectric	-0.02186001Eh
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	-615.06198439	Eh
Nuclear Repulsion	844.50702704	Eh
Electronic Energy	-1459.56901143	Eh
One Electron Energy	-2510.72727487	Eh
Two Electron Energy	1051.15826344	Eh
Potential Energy	-1227.26324414	Eh
Kinetic Energy	612.20125975	Eh
Virial Ratio	2.00467285
Dispersion correction	-0.011751805	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.74584	-4.76990	-0.02406
y	-4.70513	3.65171	-1.05343
z	2.59649	-1.50894	1.08755
μ [Debye]			3.84900

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06198439	Eh
Final Single Point Energy	-615.0737362
CPCM Dielectric	-0.02186001	Eh
Nuclear Repulsion	844.50702704	Eh
Dispersion correction	-0.011751805	Eh

Report data

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