dodine_CONF201_gas

Title:	dodine_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402029
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_CONF201_gas
N	-2.971960	3.381074	1.168815
N	-2.450430	5.603365	0.513269
N	-2.376954	4.968916	2.725089
C	0.293992	-1.095598	-0.680473
C	1.161464	-2.213649	-0.117466
C	-0.972170	-0.843890	0.128017
C	2.399781	-2.495108	-0.958491
C	-1.814547	0.304268	-0.413099
C	3.283840	-3.596019	-0.387560
C	-3.091008	0.532219	0.386828
C	4.503298	-3.895375	-1.249861
C	-3.994346	1.626359	-0.171216
C	5.392943	-4.994112	-0.682753
C	-3.367106	3.015773	-0.164259
C	6.604347	-5.286740	-1.556862
C	-2.625033	4.575230	1.419428
H	0.021026	-1.334106	-1.714259
H	0.881945	-0.172705	-0.731083
H	0.565743	-3.128857	-0.032952
H	1.464305	-1.957418	0.903368
H	-0.704807	-0.633519	1.169314
H	-1.574394	-1.758980	0.151543
H	2.986530	-1.575825	-1.060426
H	2.091927	-2.768071	-1.973572
H	-1.207882	1.215079	-0.413911
H	-2.067602	0.105804	-1.461240
H	3.610411	-3.313554	0.619062
H	2.692713	-4.510113	-0.265999
H	-3.657675	-0.403470	0.424355
H	-2.834349	0.781407	1.418842
H	5.092969	-2.980660	-1.375074
H	4.174564	-4.179467	-2.255467
H	-4.915850	1.662120	0.415630
H	-4.287635	1.378383	-1.196582
H	4.803823	-5.907290	-0.555833
H	5.725004	-4.709184	0.320017
H	-2.509690	3.024291	-0.852735
H	-4.101418	3.717055	-0.594552
H	7.225987	-6.074989	-1.131946
H	6.303034	-5.607787	-2.555254
H	7.230424	-4.400725	-1.674111
H	-2.688272	6.522254	0.846968
H	-2.782877	5.428856	-0.419314
H	-1.547860	5.529657	2.845162
H	-2.392141	4.180332	3.351645

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	1.437592
N1	C16	1.268532
N2	H42	1.006122
N2	H43	1.005329
N2	C16	1.381547
N3	H44	1.008090
N3	C16	1.386103
N3	H45	1.007307
C4	H18	1.095437
C4	C5	1.522998
C4	H17	1.095495
C4	C6	1.523213
C5	H20	1.095203
C5	H19	1.095277
C5	C7	1.523145
C6	H21	1.095463
C6	H22	1.095727
C6	C8	1.523375
C7	H23	1.095329
C7	H24	1.095296
C7	C9	1.523000
C8	H26	1.096369
C8	H25	1.094358
C8	C10	1.523548
C9	H27	1.095319
C9	H28	1.095343
C9	C11	1.523238
C10	H30	1.092255
C10	H29	1.094547
C10	C12	1.524656
C11	H32	1.095453
C11	C13	1.523254
C11	H31	1.095488
C12	C14	1.524451
C12	H34	1.094937
C12	H33	1.093086
C13	H35	1.094105
C13	H36	1.094073
C13	C15	1.522234
C14	H38	1.102798
C14	H37	1.099652
C15	H39	1.090104
C15	H40	1.091168
C15	H41	1.091211

Total SCF energy

	Value	Units
Total Energy	-677.20722048	Eh
Nuclear Repulsion	1044.71908027	Eh
Electronic Energy	-1721.92630075	Eh
One Electron Energy	-2987.56388370	Eh
Two Electron Energy	1265.63758295	Eh
Potential Energy	-1351.04482179	Eh
Kinetic Energy	673.83760130	Eh
Virial Ratio	2.00500064
Dispersion correction	-0.014906824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.24145	-16.07595	0.16549
y	-20.54309	21.54529	1.00220
z	-7.34569	7.22284	-0.12284
μ [Debye]			2.60070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20722048	Eh
Final Single Point Energy	-677.22212731
Nuclear Repulsion	1044.71908027	Eh
Dispersion correction	-0.014906824	Eh

Report data

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