dodine_CONF231_octanol

Title:	dodine_CONF231_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401833
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_CONF231_octanol
N	-2.878300	4.202697	1.641039
N	-1.776819	5.027956	-0.295154
N	-3.371902	6.279658	0.791127
C	-0.114751	-1.735675	-0.506953
C	0.541131	-3.110755	-0.472717
C	-1.588098	-1.768233	-0.115967
C	2.011199	-3.087184	-0.873758
C	-2.300160	-0.422126	-0.220609
C	2.659809	-4.466517	-0.844993
C	-1.796828	0.634905	0.756082
C	4.106336	-4.493580	-1.331773
C	-2.585438	1.935412	0.673788
C	5.085737	-3.730489	-0.447066
C	-2.080222	3.001934	1.644861
C	6.525202	-3.854804	-0.925456
C	-2.666081	5.095601	0.750691
H	-0.019468	-1.314616	-1.514352
H	0.436121	-1.062029	0.156737
H	-0.004685	-3.789648	-1.137327
H	0.446631	-3.532263	0.534252
H	-1.685218	-2.149456	0.906657
H	-2.105044	-2.490487	-0.756127
H	2.550161	-2.403739	-0.210236
H	2.104174	-2.667826	-1.882059
H	-2.210254	-0.043006	-1.244637
H	-3.370656	-0.575765	-0.050740
H	2.612477	-4.870757	0.172334
H	2.067688	-5.146519	-1.465942
H	-1.852825	0.239169	1.776490
H	-0.738666	0.844013	0.569985
H	4.153385	-4.096446	-2.351998
H	4.435603	-5.535591	-1.400556
H	-3.641599	1.739837	0.884491
H	-2.543989	2.319441	-0.350694
H	5.009262	-4.103427	0.579500
H	4.811903	-2.672702	-0.406315
H	-2.108723	2.582545	2.655139
H	-1.012135	3.185010	1.444674
H	6.644465	-3.459782	-1.936517
H	7.212410	-3.307754	-0.278015
H	6.850300	-4.897207	-0.941210
H	-1.430986	5.906860	-0.647851
H	-1.054417	4.329325	-0.230581
H	-3.588894	6.694178	-0.102721
H	-4.174916	6.243183	1.398792

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	C14	1.441796
N1	C16	1.278684
N2	H42	1.008200
N2	H43	1.007035
N2	C16	1.374465
N3	H45	1.007680
N3	H44	1.008899
N3	C16	1.379061
C4	C5	1.523876
C4	H17	1.096003
C4	H18	1.094415
C4	C6	1.524691
C5	H20	1.095712
C5	C7	1.523972
C5	H19	1.095681
C6	H22	1.094846
C6	C8	1.526429
C6	H21	1.095684
C7	H24	1.095982
C7	H23	1.094458
C7	C9	1.524494
C8	H26	1.094725
C8	H25	1.095650
C8	C10	1.524658
C9	H27	1.095721
C9	C11	1.526476
C9	H28	1.094800
C10	H30	1.094562
C10	H29	1.095890
C10	C12	1.523153
C11	H31	1.095805
C11	H32	1.094959
C11	C13	1.524546
C12	H33	1.094587
C12	H34	1.094879
C12	C14	1.528298
C13	H35	1.094883
C13	C15	1.521963
C13	H36	1.093416
C14	H37	1.094240
C14	H38	1.101999
C15	H41	1.092035
C15	H39	1.092021
C15	H40	1.091191

Solvation input


CPCM Dielectric	-0.02341471Eh
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	-677.23182091	Eh
Nuclear Repulsion	1047.89661772	Eh
Electronic Energy	-1725.12843863	Eh
One Electron Energy	-2993.81969073	Eh
Two Electron Energy	1268.69125210	Eh
Potential Energy	-1351.01620245	Eh
Kinetic Energy	673.78438154	Eh
Virial Ratio	2.00511653
Dispersion correction	-0.015325004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.74852	-16.14090	0.60763
y	-22.56358	23.15502	0.59144
z	-5.58482	4.33460	-1.25022
μ [Debye]			3.83978

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23182091	Eh
Final Single Point Energy	-677.24714592
CPCM Dielectric	-0.02341471	Eh
Nuclear Repulsion	1047.89661772	Eh
Dispersion correction	-0.015325004	Eh

Report data

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