propamocarb_CONF590_octanol

Title:	propamocarb_CONF590_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/269457
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H20N2O2
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
propamocarb_CONF590_octanol
O	-2.462299	0.265808	-0.549302
O	-1.256514	1.168693	1.127434
N	4.228386	-0.953975	0.003620
N	-0.337299	0.732939	-0.909584
C	1.874239	-0.200051	-0.310931
C	3.312919	0.172696	0.017686
C	1.033824	1.043371	-0.578467
C	3.937289	-1.915051	1.045285
C	5.596915	-0.497841	0.107443
C	-3.642236	0.275773	0.258351
C	-4.736143	-0.433059	-0.510672
C	-1.337606	0.752588	-0.012376
C	-6.038942	-0.443872	0.274391
H	1.862526	-0.842571	-1.196363
H	1.415763	-0.765189	0.504348
H	3.339391	0.706376	0.984489
H	3.664104	0.888184	-0.732305
H	1.043609	1.706177	0.286611
H	1.463920	1.609035	-1.407534
H	-0.513160	0.301713	-1.804084
H	4.001572	-1.491606	2.060918
H	4.643020	-2.745707	0.990408
H	2.939150	-2.336520	0.925416
H	5.817470	0.024339	1.052301
H	5.830937	0.186993	-0.709578
H	6.282901	-1.343472	0.032980
H	-3.934507	1.306695	0.479602
H	-3.456470	-0.231104	1.209100
H	-4.890634	0.061110	-1.473439
H	-4.424951	-1.459106	-0.724001
H	-5.922104	-0.939304	1.240015
H	-6.402995	0.567621	0.462966
H	-6.817916	-0.974831	-0.272980

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	1.429914
O1	C12	1.337976
O2	C12	1.216095
N3	C6	1.451780
N3	C8	1.446883
N3	C9	1.446274
N4	C7	1.444294
N4	C12	1.343868
N4	H20	1.008471
C5	C7	1.524458
C5	C6	1.522081
C5	H14	1.094056
C5	H15	1.092823
C6	H16	1.104637
C6	H17	1.094413
C7	H19	1.091930
C7	H18	1.089847
C8	H21	1.102247
C8	H22	1.091356
C8	H23	1.090085
C9	H24	1.101850
C9	H25	1.091461
C9	H26	1.091427
C10	C11	1.513430
C10	H27	1.094155
C10	H28	1.093324
C11	C13	1.521094
C11	H30	1.093216
C11	H29	1.093156
C13	H31	1.091574
C13	H32	1.091427
C13	H33	1.090107

Solvation input


CPCM Dielectric	-0.02189851Eh
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	-615.06320446	Eh
Nuclear Repulsion	812.80182551	Eh
Electronic Energy	-1427.86502997	Eh
One Electron Energy	-2447.27074334	Eh
Two Electron Energy	1019.40571337	Eh
Potential Energy	-1227.26197578	Eh
Kinetic Energy	612.19877132	Eh
Virial Ratio	2.00467893
Dispersion correction	-0.010482737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.44110	-5.36290	0.07820
y	-5.30230	4.87666	-0.42564
z	1.59711	-2.59351	-0.99640
μ [Debye]			2.76122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06320446	Eh
CPCM Dielectric	-0.02189851	Eh
Nuclear Repulsion	812.80182551	Eh
Dispersion correction	-0.010482737	Eh

Report data

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