propamocarb_CONF56_octanol

Title:	propamocarb_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397930
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_CONF56_octanol
O	-1.690846	0.587871	-0.809084
O	-0.741804	1.422853	1.059720
N	1.398370	-0.945718	0.361992
N	0.249168	1.618808	-0.981192
C	2.631619	1.114063	-0.380811
C	2.411937	0.045351	0.682538
C	1.517086	2.143775	-0.529708
C	1.052564	-1.716966	1.533970
C	1.805502	-1.814527	-0.717299
C	-2.850938	0.165276	-0.088134
C	-2.682544	-1.195884	0.555943
C	-0.713228	1.210331	-0.138015
C	-2.307053	-2.294629	-0.425927
H	3.534813	1.666125	-0.105257
H	2.852570	0.663483	-1.352407
H	2.120277	0.539925	1.613421
H	3.380566	-0.443544	0.891134
H	1.359608	2.663972	0.415332
H	1.834244	2.902911	-1.247264
H	0.192951	1.308245	-1.939013
H	1.902611	-2.275135	1.960056
H	0.276012	-2.444217	1.291176
H	0.662294	-1.064155	2.316242
H	2.735456	-2.367750	-0.505344
H	1.959819	-1.255208	-1.640288
H	1.025393	-2.550297	-0.918358
H	-3.641800	0.127385	-0.839128
H	-3.137156	0.914732	0.652165
H	-1.951920	-1.142290	1.366033
H	-3.639566	-1.436393	1.027503
H	-1.327413	-2.126601	-0.874683
H	-2.273716	-3.265434	0.069764
H	-3.033636	-2.367979	-1.238002

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	1.339226
O1	C10	1.429744
O2	C12	1.216779
N3	C6	1.453370
N3	C8	1.444970
N3	C9	1.444110
N4	C12	1.343133
N4	H20	1.008479
N4	C7	1.444661
C5	C6	1.523521
C5	H14	1.093829
C5	H15	1.093545
C5	C7	1.524684
C6	H16	1.093715
C6	H17	1.104886
C7	H19	1.091679
C7	H18	1.090186
C8	H23	1.091065
C8	H21	1.102580
C8	H22	1.091273
C9	H25	1.090211
C9	H26	1.091033
C9	H24	1.102631
C10	H27	1.091279
C10	H28	1.091626
C10	C11	1.515239
C11	H29	1.092213
C11	H30	1.093666
C11	C13	1.520626
C13	H32	1.090543
C13	H33	1.092140
C13	H31	1.090555

Solvation input


CPCM Dielectric	-0.02100058Eh
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	-615.05941532	Eh
Nuclear Repulsion	920.45066464	Eh
Electronic Energy	-1535.51007995	Eh
One Electron Energy	-2663.41481714	Eh
Two Electron Energy	1127.90473719	Eh
Potential Energy	-1227.26776040	Eh
Kinetic Energy	612.20834508	Eh
Virial Ratio	2.00465703
Dispersion correction	-0.015873674	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.56414	-3.95973	0.60440
y	-11.32022	10.77609	-0.54413
z	0.66499	-1.82497	-1.15998
μ [Debye]			3.60086

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.05941532	Eh
Final Single Point Energy	-615.07528899
CPCM Dielectric	-0.02100058	Eh
Nuclear Repulsion	920.45066464	Eh
Dispersion correction	-0.015873674	Eh

Report data

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