dodine_CONF970_octanol

Title:	dodine_CONF970_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401736
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_CONF970_octanol
N	-2.105080	3.231309	-0.584423
N	-1.073715	4.377106	1.222417
N	-0.046138	4.218987	-0.830434
C	-1.011008	-2.116489	-1.038057
C	0.377723	-1.950512	-0.432298
C	-2.139868	-2.200379	-0.013436
C	1.477440	-1.959116	-1.488325
C	-2.320437	-0.966512	0.868327
C	2.890640	-1.785814	-0.939161
C	-2.611334	0.313689	0.095199
C	3.364838	-2.931558	-0.052047
C	-2.927326	1.494681	1.003546
C	4.813888	-2.783798	0.394969
C	-3.200629	2.796249	0.247843
C	5.286907	-3.936799	1.267336
C	-1.146921	3.900068	-0.063759
H	-1.024083	-3.031156	-1.640138
H	-1.201697	-1.299538	-1.741517
H	0.545302	-2.751990	0.294813
H	0.435057	-1.013276	0.131957
H	-1.971969	-3.072655	0.627083
H	-3.079497	-2.394574	-0.541250
H	1.277411	-1.158983	-2.208589
H	1.425421	-2.893987	-2.058035
H	-3.143539	-1.159588	1.564553
H	-1.434210	-0.818728	1.494395
H	3.583604	-1.683629	-1.780910
H	2.953965	-0.843276	-0.383924
H	-1.759950	0.566916	-0.541842
H	-3.457618	0.145285	-0.581744
H	3.249102	-3.877800	-0.593527
H	2.726193	-3.011779	0.833329
H	-2.103917	1.640808	1.711912
H	-3.807893	1.259443	1.611161
H	4.930672	-1.841791	0.940401
H	5.459437	-2.703984	-0.485512
H	-4.066735	2.631852	-0.401533
H	-3.530822	3.559548	0.968611
H	6.323112	-3.804038	1.582876
H	4.679433	-4.028536	2.170239
H	5.226868	-4.888910	0.735809
H	-0.153266	4.572465	1.582797
H	-1.675210	3.951937	1.907818
H	0.413009	5.089520	-0.610098
H	-0.199399	4.103924	-1.819857

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	1.442973
N1	C16	1.279218
N2	H43	1.006151
N2	C16	1.373744
N2	H42	1.007604
N3	H45	1.007813
N3	H44	1.008559
N3	C16	1.378848
C4	C6	1.526830
C4	H18	1.094818
C4	H17	1.095120
C4	C5	1.524161
C5	C7	1.524679
C5	H20	1.095483
C5	H19	1.095053
C6	C8	1.527265
C6	H21	1.095135
C6	H22	1.095081
C7	H23	1.094991
C7	C9	1.526024
C7	H24	1.096020
C8	H26	1.095080
C8	C10	1.523569
C8	H25	1.095220
C9	H27	1.095072
C9	H28	1.095754
C9	C11	1.524652
C10	H29	1.093069
C10	H30	1.096726
C10	C12	1.523052
C11	C13	1.523615
C11	H31	1.096344
C11	H32	1.094620
C12	H33	1.095964
C12	H34	1.095414
C12	C14	1.529660
C13	C15	1.521244
C13	H36	1.094692
C13	H35	1.094766
C14	H38	1.100527
C14	H37	1.094922
C15	H41	1.092081
C15	H39	1.091289
C15	H40	1.092096

Solvation input


CPCM Dielectric	-0.02328789Eh
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	-677.22933422	Eh
Nuclear Repulsion	1105.63714498	Eh
Electronic Energy	-1782.86647920	Eh
One Electron Energy	-3109.72954173	Eh
Two Electron Energy	1326.86306253	Eh
Potential Energy	-1351.00739954	Eh
Kinetic Energy	673.77806532	Eh
Virial Ratio	2.00512226
Dispersion correction	-0.016466723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.96722	-9.18304	0.78419
y	-17.66480	18.47742	0.81262
z	2.80102	-1.69654	1.10448
μ [Debye]			4.01506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22933422	Eh
Final Single Point Energy	-677.24580094
CPCM Dielectric	-0.02328789	Eh
Nuclear Repulsion	1105.63714498	Eh
Dispersion correction	-0.016466723	Eh

Report data

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