propamocarb_CONF77_octanol

Title:	propamocarb_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/397916
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_CONF77_octanol
O	-1.400103	0.252262	0.507770
O	-0.473422	1.242989	-1.285751
N	1.734899	-0.883584	-0.131377
N	0.299562	1.633118	0.822550
C	2.757129	1.326678	0.455558
C	2.692497	0.144579	-0.504993
C	1.548354	2.255890	0.438266
C	2.162297	-1.640923	1.021752
C	1.446854	-1.762504	-1.240253
C	-2.395935	-0.351484	-0.320263
C	-3.296419	-1.187235	0.563180
C	-0.501715	1.043523	-0.085685
C	-4.413611	-1.825764	-0.248762
H	2.947548	0.990323	1.478704
H	3.627535	1.929843	0.181995
H	3.706170	-0.281008	-0.612253
H	2.419864	0.518654	-1.495760
H	1.731669	3.087868	1.120862
H	1.423729	2.693909	-0.551647
H	0.253982	1.272839	1.764343
H	1.394656	-2.366048	1.298139
H	2.315677	-0.995089	1.886610
H	3.099466	-2.197331	0.854853
H	1.051223	-1.194579	-2.083190
H	0.690341	-2.494803	-0.951219
H	2.325152	-2.323795	-1.599765
H	-1.924974	-0.977289	-1.083540
H	-2.977373	0.420331	-0.832693
H	-2.707957	-1.963666	1.058912
H	-3.725200	-0.560105	1.349060
H	-5.054555	-2.439847	0.383848
H	-5.045574	-1.071720	-0.721452
H	-4.020054	-2.468892	-1.037957

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	1.336183
O1	C10	1.428926
O2	C12	1.216859
N3	C6	1.453858
N3	C9	1.443979
N3	C8	1.444278
N4	C12	1.347055
N4	H20	1.009382
N4	C7	1.447412
C5	C6	1.524531
C5	C7	1.524753
C5	H14	1.093719
C5	H15	1.093733
C6	H17	1.093563
C6	H16	1.104609
C7	H18	1.091663
C7	H19	1.089642
C8	H23	1.102602
C8	H22	1.090232
C8	H21	1.091544
C9	H24	1.090690
C9	H26	1.102590
C9	H25	1.091840
C10	H28	1.093779
C10	H27	1.093631
C10	C11	1.513216
C11	H30	1.093047
C11	C13	1.521541
C11	H29	1.093107
C13	H31	1.090001
C13	H32	1.091511
C13	H33	1.091480

Solvation input


CPCM Dielectric	-0.02084996Eh
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	-615.06042069	Eh
Nuclear Repulsion	896.43595955	Eh
Electronic Energy	-1511.49638024	Eh
One Electron Energy	-2615.19562715	Eh
Two Electron Energy	1103.69924691	Eh
Potential Energy	-1227.26356826	Eh
Kinetic Energy	612.20314757	Eh
Virial Ratio	2.00466720
Dispersion correction	-0.014040175	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.41424	-0.86801	0.54623
y	-9.74281	9.16404	-0.57878
z	0.51557	0.74340	1.25897
μ [Debye]			3.78579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-615.06042069	Eh
Final Single Point Energy	-615.07446086
CPCM Dielectric	-0.02084996	Eh
Nuclear Repulsion	896.43595955	Eh
Dispersion correction	-0.014040175	Eh

Report data

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