dodine_CONF107_gas

Title:	dodine_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402082
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_CONF107_gas
N	0.094637	2.010042	-0.591625
N	-0.828084	3.331666	1.172070
N	1.347531	2.611524	1.237462
C	-1.133247	-1.786600	0.969062
C	-0.183310	-2.981046	0.984305
C	-2.271296	-1.908234	-0.038375
C	0.542686	-3.245949	-0.335404
C	-3.269263	-0.751076	0.016358
C	1.298240	-2.050609	-0.912984
C	-2.644749	0.635907	-0.127820
C	2.366911	-1.473565	0.006308
C	-1.897799	0.854737	-1.437720
C	3.134927	-0.323386	-0.633529
C	-1.046498	2.123308	-1.456158
C	4.221695	0.237861	0.273410
C	0.162988	2.617258	0.522466
H	-0.562325	-0.873157	0.774919
H	-1.558203	-1.661466	1.970875
H	-0.739279	-3.881863	1.263228
H	0.552687	-2.832935	1.779817
H	-2.810574	-2.844444	0.139162
H	-1.865248	-1.994100	-1.049996
H	-0.172643	-3.603025	-1.081699
H	1.243623	-4.072927	-0.183822
H	-4.024352	-0.896398	-0.762667
H	-3.808217	-0.791722	0.968125
H	1.767511	-2.358467	-1.852799
H	0.598187	-1.253219	-1.181375
H	-3.436286	1.388159	-0.037537
H	-1.971354	0.811683	0.714196
H	3.064796	-2.265688	0.301984
H	1.906986	-1.115341	0.933622
H	-2.612225	0.887331	-2.266386
H	-1.229544	0.014761	-1.641929
H	2.424920	0.461756	-0.911962
H	3.588798	-0.663567	-1.569338
H	-0.679136	2.272464	-2.475442
H	-1.693517	2.994278	-1.253005
H	4.734373	1.084130	-0.185082
H	3.814138	0.577879	1.229136
H	4.975315	-0.516822	0.504448
H	-0.516995	4.165642	1.642120
H	-1.681061	3.468453	0.658200
H	1.246199	2.452720	2.227393
H	2.039058	2.010266	0.818807

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	1.270662
N1	C14	1.436118
N2	H42	1.006598
N2	H43	1.005158
N2	C16	1.383686
N3	C16	1.383616
N3	H45	1.007469
N3	H44	1.007696
C4	C5	1.526209
C4	H17	1.094542
C4	H18	1.095388
C4	C6	1.524756
C5	C7	1.529338
C5	H20	1.093832
C5	H19	1.094701
C6	H21	1.094911
C6	H22	1.093446
C6	C8	1.529035
C7	H24	1.094615
C7	C9	1.527514
C7	H23	1.093689
C8	C10	1.527916
C8	H25	1.094604
C8	H26	1.094525
C9	H27	1.094643
C9	H28	1.094504
C9	C11	1.523199
C10	H29	1.095703
C10	C12	1.523699
C10	H30	1.092405
C11	H32	1.095339
C11	H31	1.096324
C11	C13	1.523861
C12	H33	1.094602
C12	C14	1.527850
C12	H34	1.092623
C13	C15	1.522695
C13	H35	1.094570
C13	H36	1.094285
C14	H38	1.103854
C14	H37	1.093683
C15	H41	1.091269
C15	H39	1.090516
C15	H40	1.093219

Total SCF energy

	Value	Units
Total Energy	-677.20187417	Eh
Nuclear Repulsion	1220.67918100	Eh
Electronic Energy	-1897.88105517	Eh
One Electron Energy	-3339.39832865	Eh
Two Electron Energy	1441.51727348	Eh
Potential Energy	-1351.02083584	Eh
Kinetic Energy	673.81896167	Eh
Virial Ratio	2.00502051
Dispersion correction	-0.022336597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12902	-2.50127	-0.37225
y	-9.10217	9.67678	0.57462
z	-0.34881	0.91260	0.56378
μ [Debye]			2.25434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20187417	Eh
Final Single Point Energy	-677.22421077
Nuclear Repulsion	1220.679181	Eh
Dispersion correction	-0.022336597	Eh

Report data

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