dodine_CONF795_gas

Title:	dodine_CONF795_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401948
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_CONF795_gas
N	-1.469057	3.673219	-0.052725
N	-1.918866	5.412300	1.504351
N	0.173825	5.154536	0.586785
C	-1.072094	-3.057451	-0.425970
C	-0.227949	-4.108492	0.291064
C	-1.006295	-1.669157	0.198845
C	1.269447	-3.813327	0.345535
C	-1.936684	-0.667493	-0.473277
C	1.921355	-3.682276	-1.026740
C	-1.893186	0.716771	0.160401
C	3.443797	-3.592202	-0.984554
C	-2.831035	1.709866	-0.510396
C	3.983323	-2.354799	-0.276207
C	-2.776718	3.098523	0.111112
C	5.500946	-2.258771	-0.342100
C	-1.126409	4.677045	0.643320
H	-2.113646	-3.393967	-0.431289
H	-0.780348	-2.996153	-1.479143
H	-0.380623	-5.077010	-0.195845
H	-0.601978	-4.224980	1.313212
H	0.018131	-1.285386	0.157270
H	-1.256344	-1.739533	1.263500
H	1.763474	-4.620164	0.896928
H	1.444097	-2.906744	0.931130
H	-1.677141	-0.588830	-1.534645
H	-2.962827	-1.050931	-0.444990
H	1.634978	-4.544074	-1.638684
H	1.526700	-2.802588	-1.545508
H	-2.150948	0.636172	1.223043
H	-0.874289	1.110936	0.124575
H	3.828221	-3.606685	-2.009468
H	3.847036	-4.489089	-0.501090
H	-3.860011	1.339054	-0.460222
H	-2.581216	1.792890	-1.571989
H	3.668120	-2.355110	0.770423
H	3.539144	-1.460180	-0.724177
H	-3.542664	3.724236	-0.368151
H	-3.078007	3.009037	1.170268
H	5.871738	-1.373535	0.175014
H	5.971722	-3.129384	0.117843
H	5.849939	-2.207177	-1.374891
H	-1.449441	5.778307	2.315919
H	-2.819626	5.020693	1.718589
H	0.248816	6.157171	0.512016
H	0.706119	4.684855	-0.127750

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	1.268682
N1	C14	1.437740
N2	C16	1.382014
N2	H42	1.006461
N2	H43	1.005297
N3	H44	1.008212
N3	H45	1.007223
N3	C16	1.386291
C4	C6	1.523838
C4	H18	1.094553
C4	H17	1.094578
C4	C5	1.526894
C5	H20	1.094648
C5	H19	1.094722
C5	C7	1.527182
C6	H22	1.095887
C6	C8	1.523385
C6	H21	1.094741
C7	H24	1.093305
C7	H23	1.095026
C7	C9	1.524892
C8	H25	1.095469
C8	H26	1.095808
C8	C10	1.523032
C9	H28	1.094862
C9	C11	1.525688
C9	H27	1.095072
C10	H29	1.096424
C10	H30	1.093069
C10	C12	1.521764
C11	H31	1.094733
C11	H32	1.095785
C11	C13	1.524470
C12	H33	1.094902
C12	C14	1.522364
C12	H34	1.093747
C13	C15	1.522085
C13	H36	1.094676
C13	H35	1.093063
C14	H37	1.099037
C14	H38	1.104805
C15	H41	1.091382
C15	H39	1.090200
C15	H40	1.091396

Total SCF energy

	Value	Units
Total Energy	-677.20488363	Eh
Nuclear Repulsion	1081.93261749	Eh
Electronic Energy	-1759.13750112	Eh
One Electron Energy	-3061.99909336	Eh
Two Electron Energy	1302.86159224	Eh
Potential Energy	-1351.03590927	Eh
Kinetic Energy	673.83102564	Eh
Virial Ratio	2.00500698
Dispersion correction	-0.015944205	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.70348	-8.85524	-0.15176
y	-19.06808	19.89028	0.82220
z	-1.52014	2.11078	0.59064
μ [Debye]			2.60196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20488363	Eh
Final Single Point Energy	-677.22082783
Nuclear Repulsion	1081.93261749	Eh
Dispersion correction	-0.015944205	Eh

Report data

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