propamocarb_CONF1_octanol

Title:	propamocarb_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465008
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C9H21N2O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
propamocarb_CONF1_octanol
O	-1.366157	-0.170469	0.891112
O	-1.263494	-2.208529	-0.088371
N	2.631748	1.003587	0.288742
N	0.599666	-0.964168	0.306687
C	2.641713	-1.080418	-1.045071
C	3.447173	-0.102568	-0.199172
C	1.581205	-1.855767	-0.274074
C	3.365119	1.897003	1.163622
C	-1.362086	1.871990	-1.522293
C	-2.787868	-0.190890	0.959649
C	-3.325190	1.106092	0.392930
C	-0.710435	-1.209593	0.329166
C	-3.160738	1.278684	-1.088180
H	2.177216	-0.552122	-1.884770
H	3.332903	-1.804452	-1.482590
H	4.311444	0.252462	-0.779349
H	3.857717	-0.629850	0.667796
H	1.082234	-2.559384	-0.939853
H	2.063908	-2.448907	0.509949
H	0.971971	-0.074385	0.638266
H	2.733925	2.739123	1.447848
H	4.283500	2.300229	0.717121
H	3.646428	1.374737	2.079369
H	-1.332585	2.531636	-0.669020
H	-1.503976	2.361885	-2.474536
H	-0.498712	1.204519	-1.521600
H	-3.080672	-0.278504	2.007164
H	-3.201621	-1.044982	0.423713
H	-4.410175	1.116028	0.541677
H	-2.933893	1.970976	0.929493
H	-3.535406	2.207209	-1.497527
H	-2.038171	0.878574	-1.504556
H	-3.536180	0.446274	-1.690649
H	2.304153	1.532291	-0.512207

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C10	1.423509
O1	C12	1.351123
O2	C12	1.215765
N3	H34	1.014084
N3	C8	1.449635
N3	C6	1.458272
N4	H20	1.019936
N4	C7	1.447636
N4	C12	1.333080
C5	C7	1.523246
C5	H15	1.092425
C5	H14	1.095422
C5	C6	1.523319
C6	H17	1.094626
C6	H16	1.099825
C7	H19	1.095221
C7	H18	1.089638
C8	H22	1.097897
C8	H23	1.091095
C8	H21	1.090118
C9	H26	1.091299
C9	H25	1.080230
C9	H24	1.078924
C9	H32	1.201782
C10	C11	1.513951
C10	H28	1.089905
C10	H27	1.091191
C11	C13	1.500173
C11	H30	1.090430
C11	H29	1.095179
C13	H31	1.081711
C13	H32	1.262384
C13	H33	1.093998

Solvation input


CPCM Dielectric	-0.11393498Eh
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	-615.41528609	Eh
Nuclear Repulsion	885.22379546	Eh
Electronic Energy	-1500.63908155	Eh
One Electron Energy	-2576.92831367	Eh
Two Electron Energy	1076.28923212	Eh
Potential Energy	-1227.90608076	Eh
Kinetic Energy	612.49079467	Eh
Virial Ratio	2.00477475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.94616	-6.77391	-2.82775
y	11.32885	-7.17774	4.15110
z	-4.74689	2.44502	-2.30187
μ [Debye]			14.04362

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.41528609	Eh
Dispersion correction	-0.01369878	Eh
Final Single Point Energy	-615.42898488	Eh
CPCM Dielectric	-0.11393498	Eh
Nuclear Repulsion	885.22379546	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License