dodine_CONF5_gas

Title:	dodine_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401978
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_CONF5_gas
N	-0.095856	1.840560	-0.040078
N	0.005392	4.042923	0.854442
N	1.109342	2.296659	1.862735
C	-1.662002	-2.273553	0.891358
C	-0.551719	-3.322208	0.900962
C	-2.321442	-2.079832	-0.469775
C	0.641532	-3.005272	-0.000047
C	-3.349769	-0.949532	-0.501402
C	1.309562	-1.667031	0.292592
C	-2.762684	0.445719	-0.289443
C	2.534971	-1.409241	-0.575003
C	-1.860821	0.923419	-1.422317
C	3.161914	-0.042985	-0.326982
C	-1.063082	2.167756	-1.050152
C	4.381405	0.223555	-1.197564
C	0.293344	2.693367	0.816810
H	-1.259931	-1.323343	1.251072
H	-2.428723	-2.562835	1.617331
H	-0.967320	-4.292798	0.611692
H	-0.194354	-3.443178	1.928507
H	-2.808527	-3.015042	-0.763619
H	-1.558450	-1.896580	-1.231083
H	0.335029	-3.030462	-1.050423
H	1.379607	-3.806690	0.106814
H	-3.879865	-0.974339	-1.458951
H	-4.108286	-1.138019	0.265066
H	0.603845	-0.844019	0.145437
H	1.599140	-1.633641	1.350554
H	-3.582479	1.161254	-0.167331
H	-2.201844	0.475085	0.647779
H	2.249001	-1.482967	-1.630183
H	3.281013	-2.194717	-0.410068
H	-2.463320	1.127796	-2.312707
H	-1.145327	0.146079	-1.700779
H	3.447252	0.035028	0.728433
H	2.405024	0.726741	-0.501271
H	-0.557949	2.545940	-1.947338
H	-1.776850	2.955208	-0.749266
H	5.166008	-0.514385	-1.022137
H	4.124342	0.181520	-2.257305
H	4.806569	1.208964	-1.004190
H	-0.098197	4.435939	1.775085
H	-0.697191	4.362433	0.210486
H	1.882870	2.913925	2.053014
H	1.406639	1.339570	1.757717

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	1.270045
N1	C14	1.436257
N2	H42	1.006368
N2	C16	1.380447
N2	H43	1.005181
N3	C16	1.384626
N3	H45	1.007687
N3	H44	1.007754
C4	H17	1.092682
C4	H18	1.094798
C4	C5	1.527252
C4	C6	1.524819
C5	H19	1.094736
C5	H20	1.094620
C5	C7	1.528435
C6	C8	1.528409
C6	H21	1.094630
C6	H22	1.093311
C7	C9	1.524070
C7	H24	1.094735
C7	H23	1.094472
C8	C10	1.528503
C8	H25	1.094768
C8	H26	1.094691
C9	H28	1.097385
C9	H27	1.094093
C9	C11	1.523419
C10	H30	1.092606
C10	H29	1.094973
C10	C12	1.524781
C11	C13	1.523557
C11	H32	1.095790
C11	H31	1.095728
C12	H34	1.092580
C12	H33	1.094335
C12	C14	1.524227
C13	H35	1.096086
C13	H36	1.093498
C13	C15	1.521879
C14	H38	1.104571
C14	H37	1.096871
C15	H40	1.091283
C15	H41	1.090499
C15	H39	1.091298

Total SCF energy

	Value	Units
Total Energy	-677.20411635	Eh
Nuclear Repulsion	1199.35146087	Eh
Electronic Energy	-1876.55557722	Eh
One Electron Energy	-3296.97065936	Eh
Two Electron Energy	1420.41508214	Eh
Potential Energy	-1351.03457435	Eh
Kinetic Energy	673.83045800	Eh
Virial Ratio	2.00500669
Dispersion correction	-0.020915942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.51068	-2.53785	-0.02717
y	-8.72274	9.75300	1.03026
z	-3.33182	3.69114	0.35932
μ [Debye]			2.77427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20411635	Eh
Final Single Point Energy	-677.2250323
Nuclear Repulsion	1199.35146087	Eh
Dispersion correction	-0.020915942	Eh

Report data

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