propamocarb_CONF76_octanol

Title:	propamocarb_CONF76_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397917
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_CONF76_octanol
O	-1.380381	0.248104	0.528271
O	-0.485426	1.289469	-1.253603
N	1.699365	-0.868450	-0.175670
N	0.315746	1.631097	0.852900
C	2.764838	1.310219	0.452981
C	2.678056	0.147064	-0.528763
C	1.564886	2.251068	0.466078
C	2.097923	-1.644233	0.975718
C	1.408131	-1.730304	-1.297565
C	-2.377340	-0.352588	-0.300816
C	-3.240035	-1.237327	0.572535
C	-0.495614	1.059662	-0.058960
C	-4.352674	-1.885184	-0.238244
H	2.961920	0.952310	1.467569
H	3.639157	1.908722	0.181744
H	3.683387	-0.296256	-0.641927
H	2.414007	0.544401	-1.512835
H	1.763578	3.068868	1.161367
H	1.433015	2.708384	-0.514126
H	0.282442	1.246433	1.785549
H	1.312967	-2.357265	1.234695
H	2.250867	-1.009133	1.848624
H	3.027057	-2.216060	0.816069
H	2.281336	-2.300983	-1.655008
H	1.030126	-1.146205	-2.137874
H	0.637339	-2.453701	-1.024380
H	-1.907129	-0.942779	-1.092380
H	-2.986096	0.421325	-0.777315
H	-2.621292	-2.010142	1.036241
H	-3.672276	-0.644729	1.383070
H	-3.954803	-2.493051	-1.052835
H	-4.962927	-2.536640	0.387392
H	-5.015679	-1.137538	-0.677401

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	1.336518
O1	C10	1.429036
O2	C12	1.216588
N3	C6	1.453884
N3	C9	1.444388
N3	C8	1.444431
N4	C12	1.347713
N4	H20	1.009411
N4	C7	1.447186
C5	C6	1.524560
C5	H14	1.093768
C5	C7	1.524878
C5	H15	1.093713
C6	H17	1.093616
C6	H16	1.104549
C7	H18	1.091651
C7	H19	1.089646
C8	H23	1.102617
C8	H22	1.090279
C8	H21	1.091622
C9	H25	1.090953
C9	H24	1.102691
C9	H26	1.091812
C10	H28	1.093881
C10	H27	1.093617
C10	C11	1.513191
C11	H30	1.093148
C11	C13	1.521528
C11	H29	1.093210
C13	H32	1.090057
C13	H33	1.091517
C13	H31	1.091495

Solvation input


CPCM Dielectric	-0.02093855Eh
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	-615.06031776	Eh
Nuclear Repulsion	898.58049241	Eh
Electronic Energy	-1513.64081017	Eh
One Electron Energy	-2619.47332671	Eh
Two Electron Energy	1105.83251653	Eh
Potential Energy	-1227.26080214	Eh
Kinetic Energy	612.20048438	Eh
Virial Ratio	2.00467140
Dispersion correction	-0.014188627	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.42554	-0.85067	0.57487
y	-9.95602	9.31451	-0.64151
z	0.33417	0.90694	1.24110
μ [Debye]			3.84001

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06031776	Eh
Final Single Point Energy	-615.07450639
CPCM Dielectric	-0.02093855	Eh
Nuclear Repulsion	898.58049241	Eh
Dispersion correction	-0.014188627	Eh

Report data

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