dodine_CONF460_gas

Title:	dodine_CONF460_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401984
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_CONF460_gas
N	-1.395869	2.482969	-0.681886
N	-0.217614	2.665929	1.389773
N	0.897153	2.575220	-0.614898
C	-1.419206	-1.492426	-1.068708
C	-0.297881	-1.980385	-0.159808
C	-2.829963	-1.783984	-0.562508
C	1.078621	-1.585333	-0.679328
C	-3.170767	-1.173706	0.800664
C	2.224561	-2.025394	0.221158
C	-2.770201	0.290884	0.958264
C	3.590758	-1.587212	-0.290338
C	-3.404349	1.242656	-0.049879
C	4.742924	-2.012805	0.610265
C	-2.707008	2.601784	-0.110670
C	6.099692	-1.556178	0.094501
C	-0.338291	2.570757	0.013968
H	-1.300902	-1.954937	-2.053766
H	-1.303475	-0.416238	-1.234400
H	-0.355078	-3.069232	-0.052042
H	-0.423121	-1.572898	0.848494
H	-2.982149	-2.866375	-0.507046
H	-3.543288	-1.427969	-1.310744
H	1.109915	-0.495924	-0.799556
H	1.224200	-1.998922	-1.683270
H	-4.245090	-1.286563	0.975892
H	-2.682531	-1.750572	1.591321
H	2.068193	-1.624771	1.228833
H	2.207968	-3.115421	0.327129
H	-3.025030	0.620281	1.971311
H	-1.682010	0.362985	0.890789
H	3.604266	-0.496513	-0.401480
H	3.749489	-1.989452	-1.296849
H	-4.462396	1.387282	0.189701
H	-3.371881	0.815466	-1.054832
H	4.737598	-3.102006	0.713218
H	4.580872	-1.616097	1.617034
H	-3.295833	3.262898	-0.752942
H	-2.740134	3.066945	0.890095
H	6.303964	-1.963387	-0.896904
H	6.148191	-0.468833	0.016503
H	6.908201	-1.874142	0.752959
H	0.514489	3.277664	1.710411
H	-1.076485	2.794467	1.895627
H	1.594002	1.991564	-0.178609
H	0.809586	2.390458	-1.601053

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	1.269012
N1	C14	1.435092
N2	C16	1.384363
N2	H42	1.006481
N2	H43	1.005022
N3	C16	1.386295
N3	H44	1.008266
N3	H45	1.007128
C4	H18	1.095001
C4	H17	1.094647
C4	C6	1.526918
C4	C5	1.523671
C5	C7	1.523393
C5	H20	1.094716
C5	H19	1.095661
C6	H21	1.094444
C6	H22	1.093360
C6	C8	1.531935
C7	H23	1.096470
C7	C9	1.522402
C7	H24	1.095513
C8	C10	1.526537
C8	H26	1.093749
C8	H25	1.094354
C9	C11	1.523196
C9	H28	1.095292
C9	H27	1.095609
C10	H30	1.092662
C10	H29	1.095310
C10	C12	1.524587
C11	H31	1.096430
C11	H32	1.095471
C11	C13	1.523057
C12	H33	1.094431
C12	H34	1.092463
C12	C14	1.528793
C13	H35	1.094069
C13	H36	1.094176
C13	C15	1.521624
C14	H37	1.093755
C14	H38	1.104085
C15	H40	1.091217
C15	H39	1.091068
C15	H41	1.090117

Total SCF energy

	Value	Units
Total Energy	-677.20231081	Eh
Nuclear Repulsion	1166.54427555	Eh
Electronic Energy	-1843.74658636	Eh
One Electron Energy	-3230.87925650	Eh
Two Electron Energy	1387.13267014	Eh
Potential Energy	-1351.03182268	Eh
Kinetic Energy	673.82951188	Eh
Virial Ratio	2.00500542
Dispersion correction	-0.019555933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.46449	-7.08453	0.37995
y	-11.42578	11.51182	0.08604
z	1.63249	-0.90836	0.72413
μ [Debye]			2.09005

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20231081	Eh
Final Single Point Energy	-677.22186674
Nuclear Repulsion	1166.54427555	Eh
Dispersion correction	-0.019555933	Eh

Report data

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