dodine_CONF449_gas

Title:	dodine_CONF449_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401986
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_CONF449_gas
N	-3.072189	3.813043	0.435195
N	-4.140364	5.422026	1.816847
N	-5.090290	4.744261	-0.168199
C	0.018610	-2.021426	-0.665331
C	1.334698	-2.272049	0.061368
C	-0.905807	-1.025446	0.028846
C	2.183271	-3.352005	-0.598655
C	-0.375788	0.402902	0.081085
C	3.486765	-3.621717	0.144131
C	-1.374746	1.377730	0.691474
C	4.312685	-4.773145	-0.422653
C	-0.872855	2.814045	0.726435
C	4.835841	-4.542777	-1.836250
C	-1.904796	3.789036	1.277009
C	5.732229	-5.674241	-2.319873
C	-4.020178	4.611915	0.703923
H	-0.508348	-2.974719	-0.774786
H	0.225284	-1.675694	-1.684097
H	1.124561	-2.560049	1.097690
H	1.915836	-1.346582	0.118287
H	-1.114308	-1.373994	1.046432
H	-1.870868	-1.020210	-0.487239
H	2.391377	-3.058951	-1.632324
H	1.604195	-4.280555	-0.659256
H	0.559841	0.438314	0.648368
H	-0.125017	0.730688	-0.934073
H	4.094404	-2.710178	0.154730
H	3.255469	-3.837843	1.191895
H	-2.311762	1.347742	0.129961
H	-1.619205	1.055011	1.710256
H	3.716299	-5.692027	-0.403078
H	5.163963	-4.956461	0.240671
H	-0.594149	3.131936	-0.282458
H	0.035290	2.876044	1.334823
H	5.388897	-3.598568	-1.866125
H	3.999960	-4.423789	-2.530374
H	-2.150028	3.482960	2.306468
H	-1.435189	4.782676	1.357992
H	5.196487	-6.624898	-2.332270
H	6.101070	-5.492187	-3.329477
H	6.599721	-5.797255	-1.669321
H	-4.606340	6.300765	1.665520
H	-3.319649	5.508228	2.390460
H	-5.995010	4.743715	0.276703
H	-5.038054	4.065691	-0.910878

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	1.439456
N1	C16	1.268501
N2	H43	1.005005
N2	H42	1.006089
N2	C16	1.381783
N3	H45	1.007352
N3	H44	1.008195
N3	C16	1.386814
C4	H18	1.095504
C4	C5	1.524136
C4	H17	1.094729
C4	C6	1.525911
C5	H20	1.094281
C5	C7	1.523815
C5	H19	1.095931
C6	C8	1.524410
C6	H22	1.094401
C6	H21	1.095646
C7	C9	1.524327
C7	H23	1.094377
C7	H24	1.095996
C8	C10	1.523411
C8	H26	1.095845
C8	H25	1.094745
C9	H27	1.095555
C9	H28	1.094540
C9	C11	1.526163
C10	C12	1.521880
C10	H29	1.092792
C10	H30	1.096278
C11	H31	1.095629
C11	H32	1.094659
C11	C13	1.524801
C12	H33	1.093891
C12	C14	1.522709
C12	H34	1.094855
C13	H36	1.093007
C13	C15	1.522371
C13	H35	1.094666
C14	H37	1.101638
C14	H38	1.102002
C15	H41	1.091280
C15	H39	1.091294
C15	H40	1.090178

Total SCF energy

	Value	Units
Total Energy	-677.20584927	Eh
Nuclear Repulsion	1042.17544242	Eh
Electronic Energy	-1719.38129169	Eh
One Electron Energy	-2982.49463755	Eh
Two Electron Energy	1263.11334585	Eh
Potential Energy	-1351.03428222	Eh
Kinetic Energy	673.82843295	Eh
Virial Ratio	2.00501228
Dispersion correction	-0.015045486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.57038	-20.15133	-0.58095
y	-21.59079	22.34369	0.75290
z	-3.54962	4.06286	0.51323
μ [Debye]			2.74675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20584927	Eh
Final Single Point Energy	-677.22089476
Nuclear Repulsion	1042.17544242	Eh
Dispersion correction	-0.015045486	Eh

Report data

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