propamocarb_CONF355_octanol

Title:	propamocarb_CONF355_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397972
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_CONF355_octanol
O	-1.816915	-0.114409	0.284093
O	-1.206741	2.045111	0.079062
N	2.947028	-0.968719	0.028260
N	0.209885	0.482132	0.927281
C	2.161884	1.366898	-0.335876
C	2.427883	-0.010639	-0.930536
C	1.387276	1.319197	0.976988
C	4.272955	-0.622449	0.488183
C	2.924600	-2.309340	-0.511492
C	-3.131451	0.180372	-0.193625
C	-3.861127	-1.132899	-0.374950
C	-0.951868	0.898738	0.397987
C	-5.289194	-0.908388	-0.847778
H	3.093480	1.912310	-0.163137
H	1.606703	1.949705	-1.075539
H	3.094206	0.098542	-1.803973
H	1.487505	-0.409210	-1.320964
H	2.020497	0.930956	1.773928
H	1.099473	2.326910	1.277322
H	0.350967	-0.509547	1.045758
H	4.608646	-1.342627	1.236413
H	4.281992	0.359423	0.962627
H	5.023350	-0.607773	-0.318867
H	1.908014	-2.584658	-0.798026
H	3.258093	-3.025011	0.242323
H	3.566590	-2.439502	-1.397476
H	-3.080454	0.719164	-1.143464
H	-3.655587	0.816678	0.525588
H	-3.324532	-1.749371	-1.100881
H	-3.868856	-1.684302	0.568871
H	-5.867403	-0.335573	-0.120657
H	-5.318835	-0.366098	-1.794651
H	-5.802278	-1.858108	-0.999187

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	1.337066
O1	C10	1.429376
O2	C12	1.216900
N3	C8	1.445515
N3	C9	1.445372
N3	C6	1.451454
N4	C7	1.445475
N4	C12	1.342901
N4	H20	1.008647
C5	C7	1.525092
C5	H14	1.093245
C5	C6	1.523806
C5	H15	1.093157
C6	H17	1.093437
C6	H16	1.103992
C7	H18	1.089410
C7	H19	1.090191
C8	H21	1.091418
C8	H23	1.102106
C8	H22	1.090528
C9	H26	1.101844
C9	H24	1.091489
C9	H25	1.091622
C10	H27	1.093202
C10	H28	1.094016
C10	C11	1.513270
C11	H30	1.093116
C11	C13	1.520969
C11	H29	1.093137
C13	H32	1.091570
C13	H33	1.090022
C13	H31	1.091397

Solvation input


CPCM Dielectric	-0.01918821Eh
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	-615.06282080	Eh
Nuclear Repulsion	853.63579956	Eh
Electronic Energy	-1468.69862036	Eh
One Electron Energy	-2528.97223181	Eh
Two Electron Energy	1060.27361144	Eh
Potential Energy	-1227.27290282	Eh
Kinetic Energy	612.21008202	Eh
Virial Ratio	2.00465974
Dispersion correction	-0.012075616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.21196	-3.49036	0.72160
y	-7.44769	6.07435	-1.37333
z	-3.99797	3.91201	-0.08596
μ [Debye]			3.94931

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.0628208	Eh
Final Single Point Energy	-615.07489642
CPCM Dielectric	-0.01918821	Eh
Nuclear Repulsion	853.63579956	Eh
Dispersion correction	-0.012075616	Eh

Report data

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