dodine_CONF169_gas

Title:	dodine_CONF169_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402040
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_CONF169_gas
N	-2.595238	3.557172	1.185995
N	-2.573648	5.902595	0.804214
N	-2.375601	5.043375	2.930001
C	-0.182139	-1.568932	-0.559230
C	0.831933	-2.620068	-0.125810
C	-1.462988	-1.606265	0.266541
C	2.115309	-2.598095	-0.945970
C	-2.529736	-0.610115	-0.178010
C	3.130341	-3.643379	-0.501131
C	-2.135822	0.852804	-0.009247
C	4.409267	-3.634321	-1.328062
C	-3.265707	1.807326	-0.368926
C	5.425715	-4.677448	-0.880495
C	-2.897477	3.273893	-0.190839
C	6.693716	-4.667841	-1.721891
C	-2.522109	4.760523	1.581121
H	-0.428950	-1.714540	-1.617018
H	0.279662	-0.579232	-0.492162
H	0.376438	-3.614296	-0.192125
H	1.074959	-2.473276	0.932296
H	-1.220434	-1.428439	1.319854
H	-1.880711	-2.617258	0.222272
H	2.568849	-1.602784	-0.885341
H	1.873899	-2.752530	-2.003282
H	-2.790995	-0.801775	-1.225027
H	-3.443354	-0.795836	0.395604
H	3.378289	-3.482087	0.553611
H	2.673068	-4.637573	-0.551732
H	-1.829807	1.038940	1.023476
H	-1.265209	1.082103	-0.632627
H	4.866374	-2.639773	-1.281197
H	4.161581	-3.799232	-2.382436
H	-4.142190	1.589837	0.248842
H	-3.569639	1.643097	-1.408128
H	4.967066	-5.670084	-0.920082
H	5.681113	-4.507247	0.169750
H	-2.037920	3.496941	-0.840955
H	-3.733482	3.882852	-0.574619
H	7.193370	-3.698864	-1.673359
H	7.405895	-5.421901	-1.386091
H	6.473076	-4.868651	-2.771636
H	-3.021317	6.696720	1.230269
H	-2.845641	5.770834	-0.154617
H	-1.690991	5.753384	3.139170
H	-2.223365	4.203572	3.465298

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	1.437799
N1	C16	1.268671
N2	H42	1.006263
N2	H43	1.005335
N2	C16	1.382233
N3	H45	1.007466
N3	C16	1.385982
N3	H44	1.008244
C4	H18	1.094196
C4	C5	1.523510
C4	H17	1.095916
C4	C6	1.524423
C5	H19	1.095611
C5	H20	1.095535
C5	C7	1.523220
C6	H21	1.095410
C6	H22	1.094787
C6	C8	1.525743
C7	H23	1.095454
C7	H24	1.095462
C7	C9	1.523414
C8	C10	1.524395
C8	H25	1.096008
C8	H26	1.094634
C9	C11	1.523006
C9	H28	1.095482
C9	H27	1.095433
C10	H29	1.093073
C10	H30	1.095056
C10	C12	1.522209
C11	C13	1.523679
C11	H32	1.095559
C11	H31	1.095568
C12	C14	1.522540
C12	H34	1.095119
C12	H33	1.094149
C13	H35	1.094190
C13	H36	1.094171
C13	C15	1.521797
C14	H38	1.103187
C14	H37	1.100563
C15	H39	1.091296
C15	H40	1.090214
C15	H41	1.091316

Total SCF energy

	Value	Units
Total Energy	-677.20707208	Eh
Nuclear Repulsion	1041.36892739	Eh
Electronic Energy	-1718.57599947	Eh
One Electron Energy	-2980.87825492	Eh
Two Electron Energy	1262.30225544	Eh
Potential Energy	-1351.03716004	Eh
Kinetic Energy	673.83008796	Eh
Virial Ratio	2.00501163
Dispersion correction	-0.014744123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.44121	-15.47026	-0.02905
y	-20.71098	21.74797	1.03699
z	-7.86732	7.84503	-0.02229
μ [Debye]			2.63745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20707208	Eh
Final Single Point Energy	-677.2218162
Nuclear Repulsion	1041.36892739	Eh
Dispersion correction	-0.014744123	Eh

Report data

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