propamocarb_CONF189_water

Title:	propamocarb_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397905
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_CONF189_water
O	-2.044356	-0.470480	0.505010
O	-0.938550	0.447892	-1.236671
N	3.473153	-0.975103	0.248368
N	-0.416043	0.963621	0.917468
C	2.075260	0.985523	0.900887
C	2.261350	-0.212372	-0.016357
C	0.776604	1.739978	0.649481
C	4.660266	-0.216694	-0.096277
C	3.449429	-2.201320	-0.524348
C	-2.996207	-1.088329	-0.369705
C	-4.105514	-0.144281	-0.788752
C	-1.111612	0.324140	-0.035071
C	-4.861908	0.463411	0.382648
H	2.107262	0.661160	1.944802
H	2.888329	1.703684	0.771646
H	2.225663	0.125138	-1.066956
H	1.418341	-0.894681	0.117072
H	0.751221	2.624864	1.285656
H	0.735793	2.100091	-0.377504
H	-0.601852	0.723325	1.879720
H	4.758303	0.671455	0.526577
H	4.673731	0.108185	-1.148155
H	5.550279	-0.823653	0.072759
H	4.336522	-2.798964	-0.311303
H	3.417769	-2.030989	-1.611377
H	2.577688	-2.800567	-0.258636
H	-3.405458	-1.912009	0.215630
H	-2.494995	-1.519153	-1.238014
H	-3.709596	0.644083	-1.432727
H	-4.791521	-0.726803	-1.409147
H	-5.276528	-0.310065	1.031768
H	-4.223973	1.103349	0.993006
H	-5.691941	1.076663	0.031457

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	1.339074
O1	C10	1.432789
O2	C12	1.220290
N3	C6	1.456127
N3	C8	1.450242
N3	C9	1.449573
N4	H20	1.009057
N4	C12	1.341672
N4	C7	1.448086
C5	C6	1.520171
C5	C7	1.522798
C5	H14	1.093615
C5	H15	1.092492
C6	H16	1.104058
C6	H17	1.092709
C7	H18	1.090131
C7	H19	1.089057
C8	H23	1.090457
C8	H22	1.100988
C8	H21	1.089205
C9	H24	1.090642
C9	H25	1.100748
C9	H26	1.090703
C10	H28	1.091230
C10	C11	1.515714
C10	H27	1.090207
C11	H30	1.093082
C11	C13	1.521052
C11	H29	1.092233
C13	H32	1.090421
C13	H33	1.090123
C13	H31	1.091573

Solvation input


CPCM Dielectric	-0.02676786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-615.06025107	Eh
Nuclear Repulsion	853.68931063	Eh
Electronic Energy	-1468.74956170	Eh
One Electron Energy	-2529.40768030	Eh
Two Electron Energy	1060.65811860	Eh
Potential Energy	-1227.26678416	Eh
Kinetic Energy	612.20653309	Eh
Virial Ratio	2.00466136
Dispersion correction	-0.012071647	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67794	-4.77630	-0.09836
y	-1.43365	1.51433	0.08068
z	-0.57558	1.61755	1.04198
μ [Debye]			2.66816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06025107	Eh
Final Single Point Energy	-615.07232272
CPCM Dielectric	-0.02676786	Eh
Nuclear Repulsion	853.68931063	Eh
Dispersion correction	-0.012071647	Eh

Report data

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