propamocarb_CONF361_octanol

Title:	propamocarb_CONF361_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397968
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_CONF361_octanol
O	-1.774877	-0.115286	0.238013
O	-1.145475	2.021885	-0.105216
N	2.879307	-0.970085	0.064081
N	0.219607	0.528584	0.932930
C	2.198659	1.397876	-0.308428
C	2.430719	0.014509	-0.903494
C	1.391975	1.372284	0.986602
C	4.205951	-0.687149	0.564155
C	2.810225	-2.306204	-0.483511
C	-3.061415	0.140727	-0.328942
C	-3.877444	-1.128518	-0.211981
C	-0.911214	0.903098	0.312767
C	-5.279018	-0.933182	-0.769372
H	3.144052	1.909586	-0.109628
H	1.684135	2.002688	-1.059277
H	3.128860	0.103003	-1.754013
H	1.488925	-0.344392	-1.327397
H	2.008166	1.001658	1.804854
H	1.095435	2.384891	1.261744
H	0.363090	-0.454661	1.105205
H	4.484795	-1.423302	1.320165
H	4.246416	0.292798	1.040983
H	4.979843	-0.706643	-0.220135
H	3.473688	-2.463243	-1.348898
H	1.791272	-2.530641	-0.804155
H	3.083903	-3.039783	0.277138
H	-2.959047	0.436490	-1.377130
H	-3.553084	0.959166	0.204085
H	-3.376332	-1.939725	-0.746593
H	-3.937287	-1.427125	0.837918
H	-5.813221	-0.141417	-0.240997
H	-5.258349	-0.668970	-1.828063
H	-5.866895	-1.845854	-0.670698

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	1.337388
O1	C10	1.429042
O2	C12	1.217075
N3	C8	1.445722
N3	C9	1.445629
N3	C6	1.451502
N4	C7	1.445392
N4	C12	1.342989
N4	H20	1.008482
C5	C7	1.525941
C5	H14	1.093223
C5	C6	1.523699
C5	H15	1.092843
C6	H17	1.093380
C6	H16	1.103909
C7	H18	1.089308
C7	H19	1.090418
C8	H21	1.091433
C8	H23	1.101998
C8	H22	1.090550
C9	H24	1.101698
C9	H25	1.091536
C9	H26	1.091616
C10	H28	1.093480
C10	H27	1.093916
C10	C11	1.513462
C11	H30	1.093177
C11	H29	1.093151
C11	C13	1.520937
C13	H31	1.091533
C13	H32	1.091358
C13	H33	1.090095

Solvation input


CPCM Dielectric	-0.01908614Eh
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	-615.06263164	Eh
Nuclear Repulsion	856.38127821	Eh
Electronic Energy	-1471.44390985	Eh
One Electron Energy	-2534.49022328	Eh
Two Electron Energy	1063.04631343	Eh
Potential Energy	-1227.27188213	Eh
Kinetic Energy	612.20925049	Eh
Virial Ratio	2.00466079
Dispersion correction	-0.012211919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93944	-3.22774	0.71170
y	-7.54426	6.18397	-1.36029
z	-3.27355	3.32225	0.04870
μ [Debye]			3.90419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06263164	Eh
Final Single Point Energy	-615.07484356
CPCM Dielectric	-0.01908614	Eh
Nuclear Repulsion	856.38127821	Eh
Dispersion correction	-0.012211919	Eh

Report data

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