dodine_CONF75_gas

Title:	dodine_CONF75_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401952
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_CONF75_gas
N	-0.998003	1.965098	-0.493071
N	-0.902342	3.899946	0.893894
N	0.959552	2.602776	0.531162
C	-1.275315	-2.309998	0.372273
C	-0.208680	-1.712071	-0.536616
C	-2.694902	-2.221261	-0.190667
C	1.191873	-1.773709	0.059924
C	-3.136773	-0.814045	-0.591191
C	2.229254	-1.095127	-0.828197
C	-3.089102	0.194680	0.549650
C	3.618198	-0.972678	-0.210077
C	-3.374996	1.632388	0.127208
C	4.315648	-2.305043	0.038164
C	-2.362784	2.198342	-0.876746
C	5.731652	-2.137965	0.570221
C	-0.386598	2.782691	0.262926
H	-1.233184	-1.812393	1.345962
H	-1.041561	-3.360501	0.571767
H	-0.442752	-0.664477	-0.745775
H	-0.218725	-2.229108	-1.503092
H	-3.393486	-2.625515	0.548933
H	-2.774285	-2.874021	-1.065619
H	1.473081	-2.814719	0.246642
H	1.183813	-1.283786	1.041132
H	-2.513113	-0.467616	-1.418600
H	-4.155842	-0.861223	-0.988943
H	2.300903	-1.632169	-1.780185
H	1.863149	-0.095958	-1.089299
H	-3.808688	-0.100269	1.320153
H	-2.107489	0.170439	1.026051
H	3.548755	-0.420901	0.735048
H	4.247414	-0.362519	-0.866186
H	-3.388541	2.260147	1.024162
H	-4.375454	1.706635	-0.312003
H	4.340619	-2.875746	-0.895687
H	3.734160	-2.905932	0.742427
H	-2.519965	1.721655	-1.847185
H	-2.598098	3.262905	-1.045948
H	6.213278	-3.101251	0.739767
H	6.354489	-1.577479	-0.129236
H	5.737711	-1.596817	1.518176
H	-0.272759	4.682717	0.959685
H	-1.830034	4.172554	0.617817
H	1.223083	2.741326	1.493997
H	1.299378	1.726982	0.166003

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	1.270357
N1	C14	1.436745
N2	C16	1.382885
N2	H43	1.005558
N2	H42	1.006694
N3	C16	1.384355
N3	H44	1.007817
N3	H45	1.007888
C4	C6	1.529707
C4	H17	1.094283
C4	H18	1.094530
C4	C5	1.523583
C5	C7	1.523551
C5	H20	1.096131
C5	H19	1.093613
C6	H21	1.094737
C6	H22	1.094504
C6	C8	1.528374
C7	H23	1.094369
C7	C9	1.524924
C7	H24	1.096749
C8	H26	1.094958
C8	H25	1.092507
C8	C10	1.523587
C9	C11	1.525199
C9	H28	1.095694
C9	H27	1.095367
C10	H30	1.091380
C10	C12	1.525515
C10	H29	1.094748
C11	H32	1.094845
C11	H31	1.096605
C11	C13	1.524223
C12	H33	1.094893
C12	H34	1.095142
C12	C14	1.533884
C13	H35	1.094716
C13	C15	1.521863
C13	H36	1.093244
C14	H37	1.092560
C14	H38	1.103312
C15	H40	1.091472
C15	H41	1.091557
C15	H39	1.090243

Total SCF energy

	Value	Units
Total Energy	-677.20208792	Eh
Nuclear Repulsion	1167.56148755	Eh
Electronic Energy	-1844.76357547	Eh
One Electron Energy	-3233.21715362	Eh
Two Electron Energy	1388.45357815	Eh
Potential Energy	-1351.02830122	Eh
Kinetic Energy	673.82621330	Eh
Virial Ratio	2.00501001
Dispersion correction	-0.019607077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.36731	-6.35007	0.01724
y	-11.05189	11.88872	0.83683
z	0.57936	-0.08879	0.49057
μ [Debye]			2.46599

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20208792	Eh
Final Single Point Energy	-677.221695
Nuclear Repulsion	1167.56148755	Eh
Dispersion correction	-0.019607077	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License