dodine_CONF61_gas

Title:	dodine_CONF61_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401968
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_CONF61_gas
N	-0.798305	2.495917	0.575036
N	0.708985	2.225393	-1.254620
N	1.475789	2.414535	0.902264
C	-1.575538	-2.424071	0.618215
C	-0.463418	-3.304525	0.048837
C	-2.544637	-1.916624	-0.445464
C	0.661244	-2.527117	-0.635350
C	-3.580684	-0.929098	0.088075
C	1.607022	-1.843262	0.345114
C	-3.023560	0.436557	0.485493
C	2.703878	-1.036225	-0.337573
C	-2.522184	1.256422	-0.696575
C	3.752465	-0.512019	0.637605
C	-1.941955	2.611304	-0.287113
C	4.787176	0.390829	-0.019130
C	0.364629	2.380520	0.078738
H	-1.136302	-1.582065	1.161066
H	-2.144310	-2.988717	1.363137
H	-0.902544	-4.014662	-0.658753
H	-0.029429	-3.912849	0.848452
H	-3.062960	-2.776994	-0.880163
H	-1.990540	-1.462821	-1.272350
H	0.242296	-1.781365	-1.319099
H	1.242839	-3.210211	-1.261724
H	-4.361991	-0.786355	-0.665511
H	-4.080551	-1.377778	0.952469
H	1.044670	-1.181384	1.011722
H	2.060951	-2.604782	0.989216
H	-3.809720	1.004290	0.993072
H	-2.220423	0.329121	1.217799
H	2.248000	-0.203862	-0.885882
H	3.200718	-1.654704	-1.092877
H	-3.348161	1.424544	-1.396389
H	-1.763018	0.695694	-1.251550
H	4.255844	-1.358474	1.113181
H	3.259718	0.023847	1.456884
H	-1.743546	3.199855	-1.199190
H	-2.713199	3.170896	0.249876
H	4.325940	1.277593	-0.459701
H	5.534896	0.733728	0.696076
H	5.312424	-0.129627	-0.821250
H	1.555940	2.694630	-1.531009
H	-0.036035	2.356867	-1.917490
H	2.188166	1.732758	0.693444
H	1.218615	2.417789	1.875784

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	1.436854
N1	C16	1.269663
N2	H42	1.006929
N2	C16	1.385817
N2	H43	1.005851
N3	H44	1.007922
N3	H45	1.006921
N3	C16	1.383484
C4	C5	1.528464
C4	H18	1.094183
C4	H17	1.093887
C4	C6	1.525801
C5	H20	1.094435
C5	H19	1.094445
C5	C7	1.528836
C6	H22	1.093938
C6	H21	1.094467
C6	C8	1.527503
C7	H24	1.094173
C7	H23	1.095069
C7	C9	1.524291
C8	H26	1.094695
C8	H25	1.094855
C8	C10	1.527528
C9	C11	1.523307
C9	H28	1.095825
C9	H27	1.094846
C10	H30	1.092174
C10	H29	1.094534
C10	C12	1.523431
C11	C13	1.524893
C11	H31	1.096036
C11	H32	1.095377
C12	C14	1.529716
C12	H34	1.094873
C12	H33	1.095556
C13	H35	1.093640
C13	C15	1.522190
C13	H36	1.095979
C14	H38	1.093763
C14	H37	1.103469
C15	H41	1.090943
C15	H39	1.092333
C15	H40	1.090039

Total SCF energy

	Value	Units
Total Energy	-677.20177202	Eh
Nuclear Repulsion	1196.84159753	Eh
Electronic Energy	-1874.04336955	Eh
One Electron Energy	-3291.37008289	Eh
Two Electron Energy	1417.32671334	Eh
Potential Energy	-1351.02546410	Eh
Kinetic Energy	673.82369208	Eh
Virial Ratio	2.00501330
Dispersion correction	-0.020783430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.79054	-3.20123	0.58931
y	-9.40756	9.27028	-0.13729
z	-1.82833	1.18621	-0.64212
μ [Debye]			2.24264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20177202	Eh
Final Single Point Energy	-677.22255545
Nuclear Repulsion	1196.84159753	Eh
Dispersion correction	-0.020783430	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License