dodine_CONF63_octanol

Title:	dodine_CONF63_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401780
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_CONF63_octanol
N	-0.858460	2.100856	0.481139
N	1.170236	2.853724	-0.475298
N	1.027397	2.372065	1.772338
C	-1.798979	-2.525799	0.925960
C	-0.353719	-2.035312	0.946802
C	-2.517631	-2.354941	-0.414258
C	0.569990	-2.746044	-0.037645
C	-2.435506	-0.953029	-1.014551
C	1.985852	-2.172678	-0.063964
C	-3.047197	0.137883	-0.142406
C	2.070651	-0.803321	-0.731428
C	-2.912702	1.543716	-0.721869
C	3.472381	-0.202320	-0.767844
C	-1.480700	2.058611	-0.819383
C	4.044577	0.108974	0.608267
C	0.373437	2.434182	0.559408
H	-2.355005	-2.000563	1.707906
H	-1.827856	-3.584128	1.205545
H	0.046522	-2.167229	1.957498
H	-0.338541	-0.956803	0.766810
H	-3.568942	-2.632138	-0.283843
H	-2.114656	-3.068735	-1.138684
H	0.153550	-2.704855	-1.049526
H	0.611724	-3.808004	0.225438
H	-1.389970	-0.716093	-1.233547
H	-2.943212	-0.957661	-1.984932
H	2.366139	-2.119046	0.961278
H	2.648195	-2.863809	-0.595622
H	-4.109151	-0.084313	0.005814
H	-2.596761	0.124422	0.852925
H	1.402108	-0.100637	-0.225773
H	1.694607	-0.891331	-1.756362
H	-3.489917	2.240765	-0.106925
H	-3.360612	1.574775	-1.720610
H	3.441925	0.719049	-1.357144
H	4.148335	-0.877566	-1.302351
H	-0.922279	1.426252	-1.526934
H	-1.514493	3.053838	-1.286204
H	4.216531	-0.794004	1.195620
H	5.001195	0.628327	0.530733
H	3.367643	0.746870	1.181577
H	2.164620	2.723181	-0.371289
H	0.843872	2.667919	-1.409576
H	1.739344	3.069472	1.929233
H	0.404072	2.276357	2.558595

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	1.442333
N1	C16	1.278594
N2	C16	1.371685
N2	H42	1.008295
N2	H43	1.006932
N3	C16	1.379392
N3	H44	1.008891
N3	H45	1.007916
C4	C5	1.526364
C4	H17	1.093836
C4	H18	1.095017
C4	C6	1.530306
C5	H20	1.093531
C5	H19	1.095035
C5	C7	1.525619
C6	C8	1.527237
C6	H22	1.093930
C6	H21	1.095035
C7	H23	1.094999
C7	C9	1.527778
C7	H24	1.094858
C8	H25	1.094186
C8	H26	1.095183
C8	C10	1.524760
C9	H27	1.094813
C9	H28	1.094998
C9	C11	1.525725
C10	H30	1.092592
C10	H29	1.095028
C10	C12	1.526510
C11	H31	1.093801
C11	H32	1.095283
C11	C13	1.525574
C12	H34	1.095021
C12	C14	1.524879
C12	H33	1.094171
C13	C15	1.522496
C13	H36	1.094792
C13	H35	1.094131
C14	H38	1.099791
C14	H37	1.101063
C15	H41	1.092628
C15	H40	1.091264
C15	H39	1.090835

Solvation input


CPCM Dielectric	-0.02153461Eh
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	-677.22666655	Eh
Nuclear Repulsion	1220.78776508	Eh
Electronic Energy	-1898.01443164	Eh
One Electron Energy	-3340.06099068	Eh
Two Electron Energy	1442.04655905	Eh
Potential Energy	-1351.00287842	Eh
Kinetic Energy	673.77621187	Eh
Virial Ratio	2.00512107
Dispersion correction	-0.022466995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.72036	-2.35104	1.36932
y	-8.86603	9.43483	0.56880
z	-2.42250	1.92481	-0.49769
μ [Debye]			3.97550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22666655	Eh
Final Single Point Energy	-677.24913355
CPCM Dielectric	-0.02153461	Eh
Nuclear Repulsion	1220.78776508	Eh
Dispersion correction	-0.022466995	Eh

Report data

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