dodine_CONF1052_gas

Title:	dodine_CONF1052_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402083
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_CONF1052_gas
N	-0.599040	2.563162	0.459716
N	1.139852	2.273704	-1.141582
N	1.506973	3.415952	0.820179
C	-1.575735	-3.147037	-0.079498
C	-0.517867	-2.939250	-1.167182
C	-2.199958	-1.867214	0.472103
C	0.572087	-1.922968	-0.831255
C	-2.963020	-1.041160	-0.556908
C	1.373520	-2.232054	0.429183
C	-3.583464	0.237229	0.011871
C	2.233241	-1.064964	0.906396
C	-2.603423	1.205431	0.672175
C	3.302173	-0.613443	-0.080211
C	-1.502099	1.702855	-0.253894
C	4.157966	0.520266	0.469756
C	0.589890	2.720952	0.044920
H	-1.138745	-3.706967	0.751845
H	-2.363848	-3.791636	-0.481113
H	-1.004405	-2.626978	-2.095516
H	-0.055661	-3.905735	-1.390851
H	-1.419173	-1.255712	0.933773
H	-2.881358	-2.131492	1.287147
H	0.121645	-0.930144	-0.726366
H	1.247793	-1.848872	-1.688095
H	-2.307121	-0.790984	-1.396083
H	-3.760045	-1.656485	-0.986526
H	0.693633	-2.503411	1.240962
H	2.000356	-3.113849	0.257564
H	-4.116827	0.755292	-0.791768
H	-4.347223	-0.038040	0.745554
H	2.716923	-1.339718	1.848921
H	1.581751	-0.215486	1.142306
H	-2.138500	0.742642	1.546224
H	-3.151071	2.070301	1.053843
H	2.832697	-0.296379	-1.016547
H	3.939818	-1.463048	-0.343776
H	-0.996455	0.826455	-0.691111
H	-1.963966	2.231187	-1.100599
H	3.547233	1.381719	0.750437
H	4.694855	0.206711	1.366393
H	4.902218	0.852667	-0.255162
H	2.107354	1.997246	-1.094791
H	0.579846	1.631789	-1.675620
H	2.068686	4.081598	0.312306
H	1.065447	3.830109	1.625492

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	1.436970
N1	C16	1.269058
N2	H42	1.007313
N2	C16	1.382127
N2	H43	1.005414
N3	H44	1.008237
N3	H45	1.007472
N3	C16	1.387477
C4	H18	1.094497
C4	H17	1.093441
C4	C6	1.527045
C4	C5	1.531443
C5	H19	1.093635
C5	H20	1.094420
C5	C7	1.527637
C6	H22	1.094735
C6	H21	1.093937
C6	C8	1.524301
C7	H23	1.095262
C7	H24	1.093729
C7	C9	1.525298
C8	H25	1.094078
C8	H26	1.094735
C8	C10	1.530601
C9	H28	1.095417
C9	H27	1.093099
C9	C11	1.526090
C10	H29	1.094852
C10	C12	1.527710
C10	H30	1.094254
C11	H32	1.096223
C11	H31	1.094437
C11	C13	1.523115
C12	H33	1.092835
C12	H34	1.092515
C12	C14	1.522481
C13	H35	1.094378
C13	H36	1.094480
C13	C15	1.523201
C14	H38	1.099711
C14	H37	1.102230
C15	H40	1.091112
C15	H39	1.092647
C15	H41	1.090829

Total SCF energy

	Value	Units
Total Energy	-677.20070569	Eh
Nuclear Repulsion	1211.58882603	Eh
Electronic Energy	-1888.78953172	Eh
One Electron Energy	-3320.83429753	Eh
Two Electron Energy	1432.04476581	Eh
Potential Energy	-1351.01942533	Eh
Kinetic Energy	673.81871964	Eh
Virial Ratio	2.00501913
Dispersion correction	-0.022391381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.49145	-1.87162	0.61983
y	-10.65393	10.55177	-0.10216
z	-0.99721	0.51909	-0.47811
μ [Debye]			2.00661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20070569	Eh
Final Single Point Energy	-677.22309707
Nuclear Repulsion	1211.58882603	Eh
Dispersion correction	-0.022391381	Eh

Report data

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