propamocarb_CONF442_octanol

Title:	propamocarb_CONF442_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397951
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_CONF442_octanol
O	-2.194961	0.554969	0.113347
O	-0.753534	1.214352	-1.486882
N	3.068166	-1.339962	0.281058
N	-0.264183	1.424525	0.727164
C	2.160168	0.893394	0.889208
C	2.163254	-0.267566	-0.094104
C	1.082832	1.930883	0.592643
C	4.455902	-0.934346	0.249873
C	2.862298	-2.497700	-0.560819
C	-3.153634	0.162612	-0.872734
C	-4.341569	-0.436138	-0.153296
C	-1.039446	1.074584	-0.312338
C	-4.019897	-1.703575	0.624333
H	2.027684	0.509262	1.905343
H	3.119716	1.416031	0.875278
H	2.381159	0.114134	-1.107756
H	1.159107	-0.697866	-0.137156
H	1.199662	2.772383	1.277570
H	1.204911	2.331650	-0.413198
H	-0.592526	1.213088	1.657127
H	4.788353	-0.588122	-0.742364
H	5.093029	-1.773145	0.535475
H	4.650317	-0.132520	0.962175
H	3.085020	-2.315423	-1.624455
H	1.826100	-2.834212	-0.495217
H	3.496417	-3.322224	-0.229747
H	-2.713925	-0.568171	-1.557126
H	-3.461473	1.031476	-1.460087
H	-4.787574	0.312914	0.506804
H	-5.093457	-0.654436	-0.915938
H	-4.921285	-2.121142	1.074364
H	-3.594264	-2.469907	-0.026752
H	-3.309885	-1.522565	1.431965

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	1.336571
O1	C10	1.430159
O2	C12	1.216895
N3	C6	1.452462
N3	C8	1.446136
N3	C9	1.446200
N4	C7	1.445318
N4	H20	1.008636
N4	C12	1.343151
C5	C6	1.521427
C5	H14	1.094367
C5	H15	1.092738
C5	C7	1.524791
C6	H17	1.093308
C6	H16	1.104838
C7	H19	1.089602
C7	H18	1.091282
C8	H22	1.091368
C8	H21	1.102238
C8	H23	1.089998
C9	H26	1.091584
C9	H24	1.101885
C9	H25	1.091444
C10	H27	1.093517
C10	C11	1.512376
C10	H28	1.093011
C11	H29	1.093495
C11	H30	1.092983
C11	C13	1.521373
C13	H32	1.091943
C13	H33	1.090482
C13	H31	1.090592

Solvation input


CPCM Dielectric	-0.02183969Eh
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	-615.06332093	Eh
Nuclear Repulsion	849.06081032	Eh
Electronic Energy	-1464.12413125	Eh
One Electron Energy	-2519.99561221	Eh
Two Electron Energy	1055.87148096	Eh
Potential Energy	-1227.26685933	Eh
Kinetic Energy	612.20353840	Eh
Virial Ratio	2.00467129
Dispersion correction	-0.011638371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21086	-5.34827	-0.13741
y	-8.57392	8.49716	-0.07676
z	1.60430	-0.52404	1.08026
μ [Debye]			2.77480

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06332093	Eh
Final Single Point Energy	-615.0749593
CPCM Dielectric	-0.02183969	Eh
Nuclear Repulsion	849.06081032	Eh
Dispersion correction	-0.011638371	Eh

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