dodine_CONF356_gas

Title:	dodine_CONF356_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401999
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_CONF356_gas
N	-0.615207	1.887072	-0.274799
N	-0.503561	3.663286	1.312068
N	1.253225	2.211408	1.021693
C	-1.630856	-2.553799	0.162751
C	-0.225088	-2.002933	-0.048261
C	-2.646240	-2.105134	-0.887757
C	0.778993	-2.557351	0.958878
C	-2.708322	-0.595241	-1.113649
C	2.079556	-1.763309	1.034891
C	-2.982275	0.209953	0.150132
C	2.822266	-1.634454	-0.289184
C	-3.079705	1.715432	-0.081399
C	4.141662	-0.881848	-0.164644
C	-1.875380	2.313006	-0.816077
C	4.871941	-0.740683	-1.492157
C	-0.027604	2.558893	0.628357
H	-1.977999	-2.265065	1.160084
H	-1.596082	-3.648128	0.171292
H	-0.241131	-0.909717	0.018785
H	0.104519	-2.231536	-1.067111
H	-3.636123	-2.474429	-0.601457
H	-2.409994	-2.588315	-1.840970
H	0.998741	-3.603844	0.722591
H	0.321804	-2.566664	1.953652
H	-1.766116	-0.261501	-1.554670
H	-3.483159	-0.381536	-1.857774
H	1.854905	-0.761763	1.420817
H	2.741232	-2.223571	1.775698
H	-3.911787	-0.138066	0.612536
H	-2.192516	0.023521	0.880939
H	2.188982	-1.124483	-1.021929
H	3.010998	-2.633107	-0.698820
H	-3.203148	2.209480	0.887742
H	-3.979660	1.948332	-0.659729
H	4.785669	-1.393006	0.557344
H	3.954918	0.112846	0.254135
H	-1.910252	1.994294	-1.860967
H	-1.996956	3.408903	-0.852871
H	4.268616	-0.193255	-2.217935
H	5.814767	-0.205485	-1.377602
H	5.097661	-1.716827	-1.924448
H	0.185519	4.368075	1.517012
H	-1.363853	4.054912	0.968611
H	1.415927	2.229458	2.016222
H	1.553335	1.346846	0.599896

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	1.436119
N1	C16	1.269768
N2	H43	1.005702
N2	C16	1.383358
N2	H42	1.006758
N3	C16	1.384190
N3	H44	1.007912
N3	H45	1.007693
C4	C5	1.524521
C4	H18	1.094915
C4	H17	1.094782
C4	C6	1.528356
C5	H20	1.094968
C5	C7	1.526397
C5	H19	1.095387
C6	H21	1.094630
C6	H22	1.094482
C6	C8	1.527959
C7	H23	1.095111
C7	H24	1.094844
C7	C9	1.525695
C8	H26	1.095337
C8	H25	1.092536
C8	C10	1.523329
C9	H28	1.094738
C9	C11	1.523613
C9	H27	1.096586
C10	H30	1.092042
C10	C12	1.526292
C10	H29	1.094955
C11	C13	1.524051
C11	H32	1.095778
C11	H31	1.094548
C12	H33	1.094786
C12	H34	1.094818
C12	C14	1.532072
C13	H36	1.095292
C13	C15	1.521685
C13	H35	1.094209
C14	H37	1.092972
C14	H38	1.103234
C15	H39	1.091069
C15	H40	1.090175
C15	H41	1.091184

Total SCF energy

	Value	Units
Total Energy	-677.20165319	Eh
Nuclear Repulsion	1184.10023033	Eh
Electronic Energy	-1861.30188352	Eh
One Electron Energy	-3266.27389357	Eh
Two Electron Energy	1404.97201005	Eh
Potential Energy	-1351.02542991	Eh
Kinetic Energy	673.82377672	Eh
Virial Ratio	2.00501300
Dispersion correction	-0.020001808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.25105	-4.17969	0.07137
y	-9.28287	10.04876	0.76589
z	-2.27615	2.84680	0.57065
μ [Debye]			2.43444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20165319	Eh
Final Single Point Energy	-677.221655
Nuclear Repulsion	1184.10023033	Eh
Dispersion correction	-0.020001808	Eh

Report data

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