propamocarb_CONF67_octanol

Title:	propamocarb_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397920
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_CONF67_octanol
O	-1.564839	0.422130	0.443494
O	-0.542017	1.515156	-1.235384
N	1.469186	-0.897435	-0.319478
N	0.243339	1.611410	0.901237
C	2.670084	1.148850	0.493722
C	2.513331	0.079638	-0.581685
C	1.539690	2.169134	0.582174
C	1.155513	-1.656961	-1.507397
C	1.801701	-1.778143	0.776250
C	-2.570767	-0.054524	-0.453745
C	-3.413172	-1.072745	0.281813
C	-0.598133	1.192356	-0.063606
C	-2.647678	-2.324406	0.683911
H	2.833983	0.694581	1.475016
H	3.586091	1.705168	0.275279
H	3.488920	-0.417601	-0.727212
H	2.285394	0.573539	-1.530428
H	1.787409	2.905247	1.349189
H	1.455142	2.720017	-0.354254
H	0.162404	1.156256	1.798215
H	0.338448	-2.351716	-1.302840
H	2.003333	-2.249789	-1.889135
H	0.831133	-0.992430	-2.309705
H	1.949860	-1.222993	1.702698
H	2.713499	-2.371517	0.597347
H	0.983577	-2.478659	0.953373
H	-2.111264	-0.512790	-1.333715
H	-3.188373	0.780822	-0.794633
H	-3.876038	-0.609126	1.157307
H	-4.233695	-1.344518	-0.387138
H	-3.305602	-3.042949	1.173905
H	-2.215932	-2.819801	-0.188276
H	-1.834909	-2.104152	1.376984

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	1.336009
O1	C10	1.429730
O2	C12	1.216722
N3	C6	1.453844
N3	C8	1.444445
N3	C9	1.444587
N4	C12	1.347072
N4	H20	1.009101
N4	C7	1.446853
C5	C6	1.524561
C5	H14	1.093692
C5	C7	1.525318
C5	H15	1.093744
C6	H17	1.093621
C6	H16	1.104626
C7	H18	1.091576
C7	H19	1.089733
C8	H23	1.091110
C8	H22	1.102709
C8	H21	1.091844
C9	H25	1.102486
C9	H24	1.090160
C9	H26	1.091523
C10	H27	1.093388
C10	H28	1.093364
C10	C11	1.512437
C11	C13	1.521289
C11	H30	1.092984
C11	H29	1.093470
C13	H31	1.090533
C13	H33	1.090622
C13	H32	1.092031

Solvation input


CPCM Dielectric	-0.02089466Eh
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	-615.06015278	Eh
Nuclear Repulsion	913.00851126	Eh
Electronic Energy	-1528.06866404	Eh
One Electron Energy	-2648.36022649	Eh
Two Electron Energy	1120.29156245	Eh
Potential Energy	-1227.26354289	Eh
Kinetic Energy	612.20339012	Eh
Virial Ratio	2.00466636
Dispersion correction	-0.015221147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.46830	-2.96243	0.50587
y	-11.34189	10.55502	-0.78687
z	1.06203	0.11697	1.17899
μ [Debye]			3.82546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06015278	Eh
Final Single Point Energy	-615.07537392
CPCM Dielectric	-0.02089466	Eh
Nuclear Repulsion	913.00851126	Eh
Dispersion correction	-0.015221147	Eh

Report data

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