propamocarb_CONF277_octanol

Title:	propamocarb_CONF277_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397982
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_CONF277_octanol
O	-2.216542	0.975475	-0.793006
O	-1.183833	1.180490	1.207790
N	2.925719	-1.241634	0.427881
N	-0.155916	1.754767	-0.736746
C	2.190740	1.009501	-0.350925
C	1.826571	-0.294264	0.345893
C	1.135336	2.096965	-0.181911
C	3.385662	-1.670354	-0.875067
C	2.537803	-2.386087	1.223162
C	-3.389272	0.397538	-0.211828
C	-3.414112	-1.109870	-0.372305
C	-1.179284	1.285617	-0.003630
C	-2.308144	-1.854347	0.361169
H	3.129148	1.390968	0.061908
H	2.361380	0.848149	-1.418745
H	0.952453	-0.747371	-0.155188
H	1.511628	-0.068340	1.368645
H	1.007099	2.342046	0.871637
H	1.481257	3.008078	-0.671863
H	-0.246408	1.737822	-1.741132
H	2.599179	-2.149389	-1.481472
H	4.197850	-2.390744	-0.761736
H	3.781962	-0.833037	-1.449564
H	1.699249	-2.956333	0.791630
H	2.238559	-2.069554	2.223869
H	3.379531	-3.072132	1.332876
H	-4.227409	0.841673	-0.749775
H	-3.483484	0.682189	0.837051
H	-4.387749	-1.443221	-0.002613
H	-3.391622	-1.362678	-1.435985
H	-2.441618	-2.932039	0.258403
H	-1.318661	-1.619797	-0.035827
H	-2.304708	-1.624342	1.427681

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	1.430760
O1	C12	1.339853
O2	C12	1.215981
N3	C8	1.446728
N3	C9	1.446625
N3	C6	1.453395
N4	C12	1.343444
N4	H20	1.008597
N4	C7	1.446469
C5	C7	1.524802
C5	H15	1.093340
C5	C6	1.522491
C5	H14	1.093873
C6	H17	1.093733
C6	H16	1.104749
C7	H18	1.089253
C7	H19	1.090798
C8	H23	1.090046
C8	H22	1.091538
C8	H21	1.102614
C9	H24	1.102077
C9	H26	1.091422
C9	H25	1.091400
C10	H28	1.090894
C10	H27	1.090466
C10	C11	1.516130
C11	H29	1.093510
C11	H30	1.093541
C11	C13	1.521642
C13	H33	1.091037
C13	H31	1.090778
C13	H32	1.091648

Solvation input


CPCM Dielectric	-0.02155382Eh
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	-615.06123748	Eh
Nuclear Repulsion	875.08551194	Eh
Electronic Energy	-1490.14674942	Eh
One Electron Energy	-2572.12816299	Eh
Two Electron Energy	1081.98141356	Eh
Potential Energy	-1227.25908706	Eh
Kinetic Energy	612.19784958	Eh
Virial Ratio	2.00467723
Dispersion correction	-0.013252672	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.05685	-6.13562	-0.07877
y	-11.49895	11.31240	-0.18655
z	-0.75930	-0.78514	-1.54444
μ [Debye]			3.95926

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06123748	Eh
Final Single Point Energy	-615.07449015
CPCM Dielectric	-0.02155382	Eh
Nuclear Repulsion	875.08551194	Eh
Dispersion correction	-0.013252672	Eh

Report data

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