propamocarb_CONF44_octanol

Title:	propamocarb_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397952
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_CONF44_octanol
O	-1.259469	-0.058517	0.905350
O	-0.688241	0.854813	-1.076270
N	1.864620	-0.840151	-0.117892
N	0.249224	1.555876	0.876733
C	2.664504	1.514757	0.226124
C	2.652103	0.263678	-0.645147
C	1.350975	2.287683	0.290913
C	2.460967	-1.433215	1.058544
C	1.635599	-1.841754	-1.134135
C	-2.204705	-0.924919	0.274980
C	-3.543175	-0.256002	0.021916
C	-0.557604	0.777327	0.130235
C	-4.526015	-1.238838	-0.599278
H	3.004025	1.282430	1.239542
H	3.417496	2.194238	-0.183350
H	3.695974	-0.049676	-0.826941
H	2.244918	0.529678	-1.625030
H	1.503250	3.193233	0.881206
H	1.057263	2.617586	-0.705443
H	0.352798	1.298296	1.846983
H	1.825607	-2.238929	1.431775
H	2.557405	-0.705250	1.864999
H	3.462539	-1.857103	0.873169
H	2.561825	-2.305715	-1.513061
H	1.113101	-1.404915	-1.987223
H	1.008312	-2.643076	-0.738545
H	-2.327407	-1.755494	0.972076
H	-1.792639	-1.334455	-0.650703
H	-3.943977	0.125147	0.965054
H	-3.415749	0.602943	-0.640789
H	-4.701789	-2.097888	0.051288
H	-5.490367	-0.764631	-0.783896
H	-4.159817	-1.618133	-1.555605

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	1.338676
O1	C10	1.428807
O2	C12	1.216028
N3	C9	1.445133
N3	C8	1.446152
N3	C6	1.454842
N4	H20	1.009188
N4	C12	1.346985
N4	C7	1.446576
C5	H14	1.093740
C5	C7	1.525441
C5	C6	1.524620
C5	H15	1.093783
C6	H16	1.104946
C6	H17	1.093950
C7	H19	1.089875
C7	H18	1.091629
C8	H23	1.103264
C8	H22	1.090689
C8	H21	1.091860
C9	H25	1.091600
C9	H24	1.103059
C9	H26	1.091832
C10	C11	1.517562
C10	H27	1.091262
C10	H28	1.092889
C11	H30	1.092338
C11	H29	1.093355
C11	C13	1.522440
C13	H31	1.091833
C13	H32	1.090381
C13	H33	1.092029

Solvation input


CPCM Dielectric	-0.02034973Eh
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	-615.05972055	Eh
Nuclear Repulsion	900.32733144	Eh
Electronic Energy	-1515.38705199	Eh
One Electron Energy	-2623.13546488	Eh
Two Electron Energy	1107.74841289	Eh
Potential Energy	-1227.24594994	Eh
Kinetic Energy	612.18622938	Eh
Virial Ratio	2.00469382
Dispersion correction	-0.014320931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.87091	-1.11471	0.75620
y	-7.04209	6.72483	-0.31726
z	-1.24422	2.39309	1.14887
μ [Debye]			3.58781

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05972055	Eh
Final Single Point Energy	-615.07404148
CPCM Dielectric	-0.02034973	Eh
Nuclear Repulsion	900.32733144	Eh
Dispersion correction	-0.014320931	Eh

Report data

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