propamocarb_CONF23_octanol

Title:	propamocarb_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397991
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_CONF23_octanol
O	-1.550066	0.002167	0.292660
O	-1.254978	2.130909	-0.380639
N	2.425693	-0.987297	0.248180
N	0.365613	0.993932	0.752657
C	2.429516	1.391707	-0.558546
C	3.230914	0.170689	-0.120934
C	1.460568	1.907221	0.499460
C	3.230588	-1.973630	0.937831
C	1.769627	-1.582222	-0.898718
C	-2.887002	0.000788	-0.210368
C	-3.423990	-1.410416	-0.102959
C	-0.835786	1.127540	0.165703
C	-4.859958	-1.486253	-0.599497
H	3.148551	2.184928	-0.780613
H	1.890897	1.206292	-1.492205
H	3.823055	0.453157	0.754562
H	3.956187	-0.087409	-0.911169
H	1.996646	2.074383	1.436975
H	1.053422	2.871875	0.200433
H	0.667192	0.056134	0.995915
H	2.608736	-2.814699	1.249026
H	3.672335	-1.540632	1.836988
H	4.049905	-2.375866	0.322031
H	1.157012	-2.427316	-0.580061
H	2.480136	-1.950248	-1.655998
H	1.104715	-0.871049	-1.390237
H	-2.904263	0.332737	-1.252148
H	-3.505416	0.691398	0.371990
H	-2.794602	-2.085788	-0.689609
H	-3.374029	-1.749072	0.935258
H	-5.238722	-2.506753	-0.544703
H	-5.523545	-0.858227	-0.002440
H	-4.944141	-1.161526	-1.638177

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	1.338947
O1	C10	1.428439
O2	C12	1.216947
N3	C9	1.449046
N3	C8	1.447870
N3	C6	1.457929
N4	H20	1.014687
N4	C12	1.343773
N4	C7	1.448148
C5	C6	1.524673
C5	H14	1.093400
C5	H15	1.093713
C5	C7	1.524464
C6	H17	1.103226
C6	H16	1.094035
C7	H18	1.092821
C7	H19	1.088918
C8	H23	1.101038
C8	H22	1.091380
C8	H21	1.091302
C9	H26	1.090626
C9	H24	1.091340
C9	H25	1.101698
C10	C11	1.513734
C10	H27	1.093524
C10	H28	1.094769
C11	H30	1.093196
C11	C13	1.521284
C11	H29	1.093807
C13	H33	1.091508
C13	H31	1.089901
C13	H32	1.091440

Solvation input


CPCM Dielectric	-0.01889212Eh
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	-615.06317938	Eh
Nuclear Repulsion	868.30625620	Eh
Electronic Energy	-1483.36943558	Eh
One Electron Energy	-2558.34961367	Eh
Two Electron Energy	1074.98017809	Eh
Potential Energy	-1227.26626572	Eh
Kinetic Energy	612.20308635	Eh
Virial Ratio	2.00467180
Dispersion correction	-0.012594559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.19776	-2.08067	1.11709
y	-10.00348	8.57577	-1.42771
z	-2.56368	2.64803	0.08435
μ [Debye]			4.61276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06317938	Eh
Final Single Point Energy	-615.07577394
CPCM Dielectric	-0.01889212	Eh
Nuclear Repulsion	868.3062562	Eh
Dispersion correction	-0.012594559	Eh

Report data

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