propamocarb_CONF2_octanol

Title:	propamocarb_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/465011
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_CONF2_octanol
O	-1.320424	0.003431	-0.844059
O	-1.358232	-1.990893	0.216378
N	2.843255	0.712969	-0.705837
N	0.548137	-0.758987	0.042682
C	2.843087	-1.615031	0.123899
C	3.501686	-0.242182	0.177719
C	1.444171	-1.671860	0.721983
C	3.432860	2.035837	-0.641227
C	-1.577617	2.309009	1.212566
C	-2.712555	-0.079491	-1.118804
C	-3.572309	0.249295	0.085685
C	-0.746207	-1.005934	-0.153942
C	-3.395414	1.629272	0.654194
H	2.818789	-1.973742	-0.910130
H	3.468199	-2.318690	0.677740
H	4.571015	-0.344628	-0.057847
H	3.450650	0.146392	1.200015
H	1.056431	-2.687819	0.646306
H	1.495949	-1.430937	1.789230
H	0.990294	0.080538	-0.334192
H	4.513655	2.048501	-0.833581
H	3.269455	2.470926	0.346235
H	2.956319	2.690041	-1.371368
H	-0.922247	1.779870	1.906676
H	-1.954020	3.230751	1.632200
H	-1.152416	2.385874	0.224430
H	-2.984643	-1.062992	-1.504742
H	-2.887109	0.646899	-1.912488
H	-4.618598	0.250056	-0.242493
H	-3.499063	-0.505790	0.867015
H	-4.030931	1.861674	1.503770
H	-2.349642	1.409680	1.344969
H	-3.378219	2.432380	-0.071015
H	2.923089	0.369577	-1.656885

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	C12	1.350853
O1	C10	1.421404
O2	C12	1.217315
N3	C8	1.449755
N3	H34	1.014290
N3	C6	1.458258
N4	H20	1.020950
N4	C7	1.448331
N4	C12	1.332280
C5	C6	1.523602
C5	H14	1.094751
C5	H15	1.092081
C5	C7	1.522465
C6	H16	1.099750
C6	H17	1.094844
C7	H18	1.090065
C7	H19	1.095327
C8	H22	1.091368
C8	H23	1.090037
C8	H21	1.097852
C9	H32	1.192621
C9	H26	1.078479
C9	H25	1.080454
C9	H24	1.091461
C10	H28	1.089975
C10	H27	1.090988
C10	C11	1.515939
C11	H30	1.089034
C11	H29	1.096550
C11	C13	1.502941
C13	H32	1.272411
C13	H33	1.082223
C13	H31	1.086127

Solvation input


CPCM Dielectric	-0.10800871Eh
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	-615.41488660	Eh
Nuclear Repulsion	880.50844886	Eh
Electronic Energy	-1495.92333546	Eh
One Electron Energy	-2568.02362824	Eh
Two Electron Energy	1072.10029278	Eh
Potential Energy	-1227.90750048	Eh
Kinetic Energy	612.49261388	Eh
Virial Ratio	2.00477112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.58740	-6.59684	-3.00944
y	10.90061	-6.67339	4.22723
z	3.37505	-2.27558	1.09947
μ [Debye]			13.48231

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.4148866	Eh
Dispersion correction	-0.01330721	Eh
Final Single Point Energy	-615.42819382	Eh
CPCM Dielectric	-0.10800871	Eh
Nuclear Repulsion	880.50844886	Eh

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