dodine_CONF862_octanol

Title:	dodine_CONF862_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401750
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H29N3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
dodine_CONF862_octanol
N	-1.894280	3.650832	1.354688
N	-0.733945	5.277932	0.088292
N	-1.907382	5.861840	1.984656
C	-0.946338	-2.695975	-1.018053
C	-0.211935	-3.174196	0.230458
C	-2.394016	-2.281660	-0.762144
C	1.173825	-3.752567	-0.044015
C	-2.582849	-1.133843	0.227023
C	2.185068	-2.742324	-0.574196
C	-1.907936	0.171155	-0.179001
C	3.575589	-3.337234	-0.761244
C	-2.224464	1.311702	0.779649
C	4.597150	-2.334603	-1.282779
C	-1.560745	2.625385	0.396855
C	5.984399	-2.935104	-1.454884
C	-1.518778	4.851456	1.130098
H	-0.944190	-3.503371	-1.758144
H	-0.402252	-1.869005	-1.482951
H	-0.821526	-3.938567	0.724284
H	-0.118574	-2.354031	0.949917
H	-2.950944	-3.151789	-0.399200
H	-2.856964	-2.007146	-1.715636
H	1.084908	-4.584161	-0.752060
H	1.564429	-4.187169	0.881859
H	-3.656570	-0.953832	0.342916
H	-2.226069	-1.430887	1.218430
H	1.841984	-2.330050	-1.528244
H	2.244025	-1.894644	0.118114
H	-0.822569	0.033619	-0.229161
H	-2.225368	0.444641	-1.191943
H	3.516962	-4.186297	-1.451512
H	3.926071	-3.747864	0.192274
H	-1.910728	1.037793	1.792137
H	-3.307991	1.462416	0.824539
H	4.651861	-1.483382	-0.596891
H	4.252895	-1.929911	-2.239617
H	-0.474210	2.462735	0.334425
H	-1.877882	2.884159	-0.626503
H	5.973741	-3.764988	-2.164586
H	6.698636	-2.197951	-1.825276
H	6.371599	-3.318946	-0.508791
H	-0.812114	6.247588	-0.175474
H	-0.653412	4.661786	-0.703958
H	-1.248428	6.616217	2.106069
H	-2.264789	5.522248	2.863567

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	C16	1.277866
N1	C14	1.442301
N2	H42	1.007926
N2	H43	1.006867
N2	C16	1.372299
N3	H44	1.008983
N3	H45	1.007744
N3	C16	1.379188
C4	C6	1.527389
C4	H17	1.095275
C4	C5	1.525393
C4	H18	1.093636
C5	H20	1.094992
C5	C7	1.526492
C5	H19	1.095321
C6	H22	1.094909
C6	H21	1.094998
C6	C8	1.526956
C7	C9	1.524564
C7	H24	1.094848
C7	H23	1.095802
C8	H26	1.094721
C8	H25	1.094857
C8	C10	1.524265
C9	C11	1.523960
C9	H28	1.096052
C9	H27	1.094479
C10	H30	1.096179
C10	H29	1.095196
C10	C12	1.523170
C11	H31	1.095817
C11	H32	1.095742
C11	C13	1.523435
C12	H34	1.094879
C12	C14	1.520795
C12	H33	1.094801
C13	H36	1.094452
C13	H35	1.094538
C13	C15	1.521408
C14	H38	1.102180
C14	H37	1.100414
C15	H39	1.092016
C15	H41	1.091948
C15	H40	1.091201

Solvation input


CPCM Dielectric	-0.02352514Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23237256	Eh
Nuclear Repulsion	1071.62741787	Eh
Electronic Energy	-1748.85979043	Eh
One Electron Energy	-3041.59273767	Eh
Two Electron Energy	1292.73294724	Eh
Potential Energy	-1351.01639938	Eh
Kinetic Energy	673.78402682	Eh
Virial Ratio	2.00511788
Dispersion correction	-0.015615246	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.84774	-11.11424	0.73350
y	-20.08082	21.27695	1.19613
z	-6.68979	5.95038	-0.73941
μ [Debye]			4.03134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23237256	Eh
Final Single Point Energy	-677.24798781
CPCM Dielectric	-0.02352514	Eh
Nuclear Repulsion	1071.62741787	Eh
Dispersion correction	-0.015615246	Eh

Report data

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