propamocarb_CONF360_octanol

Title:	propamocarb_CONF360_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397969
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_CONF360_octanol
O	-1.898237	-0.167090	0.270341
O	-1.232750	1.984429	0.200455
N	3.143586	-0.933014	-0.003681
N	0.149383	0.340008	0.938103
C	2.096500	1.313301	-0.265474
C	2.478227	-0.013917	-0.908428
C	1.335125	1.161537	1.045954
C	4.431817	-0.439386	0.428344
C	3.272065	-2.244870	-0.596934
C	-3.202183	0.202514	-0.185491
C	-3.984225	-1.065147	-0.449992
C	-1.006102	0.814373	0.445174
C	-5.402642	-0.744488	-0.895528
H	2.980212	1.929670	-0.080376
H	1.489209	1.872103	-0.982467
H	3.089281	0.189644	-1.805447
H	1.569572	-0.502857	-1.270843
H	1.973137	0.706113	1.802241
H	1.055603	2.142993	1.429466
H	0.263663	-0.658710	1.014116
H	4.897129	-1.156609	1.106477
H	4.332422	0.498383	0.976050
H	5.133264	-0.265847	-0.403852
H	3.895337	-2.260839	-1.505523
H	2.289167	-2.636703	-0.865005
H	3.717591	-2.939074	0.118123
H	-3.130762	0.798786	-1.098174
H	-3.702063	0.810297	0.573746
H	-3.478292	-1.652143	-1.220267
H	-4.012644	-1.679447	0.453049
H	-5.411834	-0.132607	-1.798813
H	-5.958768	-1.655923	-1.113863
H	-5.951866	-0.202797	-0.124318

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	1.337812
O1	C10	1.429918
O2	C12	1.216671
N3	C8	1.445632
N3	C9	1.445483
N3	C6	1.451210
N4	C7	1.446557
N4	C12	1.342813
N4	H20	1.008105
C5	C7	1.523997
C5	H14	1.093215
C5	C6	1.523356
C5	H15	1.093225
C6	H16	1.104295
C6	H17	1.093646
C7	H18	1.089238
C7	H19	1.090170
C8	H23	1.102132
C8	H21	1.091233
C8	H22	1.090537
C9	H24	1.101933
C9	H25	1.091551
C9	H26	1.091659
C10	H27	1.092534
C10	H28	1.093490
C10	C11	1.512784
C11	H29	1.092637
C11	C13	1.520931
C11	H30	1.092545
C13	H31	1.091058
C13	H33	1.090798
C13	H32	1.089798

Solvation input


CPCM Dielectric	-0.01952132Eh
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	-615.06327684	Eh
Nuclear Repulsion	847.91394147	Eh
Electronic Energy	-1462.97721831	Eh
One Electron Energy	-2517.53557499	Eh
Two Electron Energy	1054.55835667	Eh
Potential Energy	-1227.27606012	Eh
Kinetic Energy	612.21278328	Eh
Virial Ratio	2.00465605
Dispersion correction	-0.011856104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56631	-3.90224	0.66407
y	-6.52315	5.19349	-1.32965
z	-4.40548	4.24940	-0.15608
μ [Debye]			3.79854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06327684	Eh
Final Single Point Energy	-615.07513294
CPCM Dielectric	-0.01952132	Eh
Nuclear Repulsion	847.91394147	Eh
Dispersion correction	-0.011856104	Eh

Report data

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