dodine_CONF1403_gas

Title:	dodine_CONF1403_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402058
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_CONF1403_gas
N	-2.121943	3.556689	0.737883
N	-0.950759	5.624998	0.658019
N	-1.682022	4.748640	2.655306
C	-0.872681	-2.994377	-0.006070
C	0.025096	-3.955753	0.770980
C	-0.550959	-1.520912	0.210330
C	1.519676	-3.827389	0.481741
C	-1.521855	-0.584604	-0.498070
C	1.884771	-4.035342	-0.982971
C	-1.215918	0.888456	-0.261132
C	3.388252	-4.056290	-1.251260
C	-2.184877	1.825951	-0.967189
C	4.140041	-2.790275	-0.843821
C	-1.921231	3.294607	-0.660601
C	3.618925	-1.521996	-1.505989
C	-1.609564	4.582368	1.280841
H	-1.910979	-3.177059	0.287884
H	-0.827901	-3.222114	-1.075738
H	-0.291334	-4.981962	0.558898
H	-0.139550	-3.806720	1.842637
H	0.465341	-1.305089	-0.136171
H	-0.553177	-1.300910	1.283777
H	2.057220	-4.561585	1.090811
H	1.874806	-2.849739	0.820551
H	-1.508744	-0.796477	-1.573164
H	-2.542212	-0.799600	-0.162608
H	1.455993	-4.982576	-1.326255
H	1.415332	-3.262198	-1.598234
H	-1.238825	1.101083	0.810970
H	-0.194016	1.105257	-0.594332
H	3.551855	-4.235963	-2.318594
H	3.831776	-4.911342	-0.731231
H	-3.210032	1.588059	-0.669459
H	-2.129194	1.671827	-2.049587
H	5.195877	-2.919125	-1.096499
H	4.110448	-2.671241	0.242630
H	-0.899763	3.535517	-1.005873
H	-2.598353	3.906261	-1.272057
H	4.239647	-0.662132	-1.253042
H	3.612889	-1.615239	-2.593710
H	2.600600	-1.286758	-1.192833
H	-0.189286	6.027817	1.178349
H	-0.729870	5.489622	-0.313288
H	-1.945922	5.674850	2.953624
H	-2.259674	4.038635	3.075936

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	1.268603
N1	C14	1.436917
N2	H43	1.005264
N2	C16	1.381669
N2	H42	1.006403
N3	C16	1.386380
N3	H44	1.008217
N3	H45	1.007332
C4	C6	1.523625
C4	H17	1.094461
C4	H18	1.094559
C4	C5	1.527761
C5	C7	1.527713
C5	H20	1.094426
C5	H19	1.094629
C6	H21	1.095221
C6	H22	1.095762
C6	C8	1.523530
C7	H23	1.094972
C7	C9	1.523785
C7	H24	1.093942
C8	C10	1.523037
C8	H25	1.095851
C8	H26	1.095393
C9	C11	1.527375
C9	H28	1.093926
C9	H27	1.094964
C10	C12	1.521938
C10	H29	1.093224
C10	H30	1.096498
C11	H32	1.094650
C11	H31	1.094646
C11	C13	1.527739
C12	C14	1.523304
C12	H34	1.094733
C12	H33	1.093699
C13	H35	1.093269
C13	C15	1.522682
C13	H36	1.093353
C14	H38	1.098405
C14	H37	1.104829
C15	H39	1.090250
C15	H41	1.091050
C15	H40	1.091727

Total SCF energy

	Value	Units
Total Energy	-677.20369743	Eh
Nuclear Repulsion	1099.30037635	Eh
Electronic Energy	-1776.50407378	Eh
One Electron Energy	-3096.70174904	Eh
Two Electron Energy	1320.19767526	Eh
Potential Energy	-1351.03222033	Eh
Kinetic Energy	673.82852290	Eh
Virial Ratio	2.00500895
Dispersion correction	-0.017071043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.38027	-9.98261	0.39766
y	-17.85499	18.74232	0.88733
z	-6.25663	6.33031	0.07368
μ [Debye]			2.47864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20369743	Eh
Final Single Point Energy	-677.22076847
Nuclear Repulsion	1099.30037635	Eh
Dispersion correction	-0.017071043	Eh

Report data

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