dodine_CONF684_gas

Title:	dodine_CONF684_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401958
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_CONF684_gas
N	-1.775630	2.693253	0.886835
N	-2.146192	4.933592	1.578001
N	-0.312279	3.750799	2.313874
C	-0.501704	-1.183782	-0.184340
C	0.869127	-1.566368	-0.727321
C	-1.612990	-1.357475	-1.213357
C	1.988708	-1.376015	0.289135
C	-3.018716	-1.119632	-0.662889
C	3.379568	-1.726580	-0.232288
C	-3.209059	0.219420	0.044343
C	3.563506	-3.199017	-0.580761
C	-2.937385	1.437066	-0.829369
C	4.985120	-3.542795	-1.006082
C	-2.887416	2.729777	-0.026411
C	5.157320	-5.013186	-1.358094
C	-1.459923	3.735913	1.537344
H	-0.477304	-0.147126	0.167480
H	-0.724186	-1.796071	0.697560
H	1.087425	-0.967987	-1.619204
H	0.839959	-2.607266	-1.064089
H	-1.567829	-2.371057	-1.624708
H	-1.423973	-0.690738	-2.060388
H	1.775282	-1.976261	1.180644
H	1.986231	-0.333701	0.623039
H	-3.740034	-1.210356	-1.481551
H	-3.262131	-1.922209	0.040502
H	3.602946	-1.113598	-1.112462
H	4.122169	-1.447407	0.522073
H	-4.234986	0.276468	0.422996
H	-2.564652	0.269872	0.924625
H	2.875424	-3.484322	-1.382297
H	3.286263	-3.812177	0.284474
H	-3.703894	1.517125	-1.606730
H	-1.980378	1.332570	-1.346791
H	5.679497	-3.274088	-0.204112
H	5.265820	-2.925559	-1.865024
H	-2.822153	3.575318	-0.730900
H	-3.843904	2.850252	0.505583
H	6.180296	-5.237883	-1.661072
H	4.917539	-5.654373	-0.508119
H	4.500253	-5.302615	-2.179944
H	-1.577705	5.758471	1.672754
H	-2.882223	5.043773	0.902253
H	-0.426466	4.164176	3.226255
H	0.103983	2.834942	2.365309

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	1.268847
N1	C14	1.439243
N2	H42	1.006271
N2	H43	1.005245
N2	C16	1.380961
N3	H45	1.007330
N3	H44	1.008146
N3	C16	1.385751
C4	H17	1.095002
C4	H18	1.096423
C4	C6	1.524468
C4	C5	1.523279
C5	C7	1.524099
C5	H19	1.095979
C5	H20	1.094409
C6	H22	1.094407
C6	H21	1.094805
C6	C8	1.528283
C7	H23	1.095735
C7	C9	1.526194
C7	H24	1.094494
C8	H25	1.094869
C8	C10	1.526259
C8	H26	1.094596
C9	H28	1.094739
C9	H27	1.095605
C9	C11	1.524250
C10	H30	1.092109
C10	H29	1.095061
C10	C12	1.523102
C11	H32	1.096112
C11	C13	1.523177
C11	H31	1.094219
C12	H34	1.092935
C12	C14	1.522610
C12	H33	1.094639
C13	H35	1.094312
C13	C15	1.521714
C13	H36	1.094328
C14	H37	1.102499
C14	H38	1.101091
C15	H39	1.090305
C15	H41	1.091304
C15	H40	1.091363

Total SCF energy

	Value	Units
Total Energy	-677.20474810	Eh
Nuclear Repulsion	1098.08951578	Eh
Electronic Energy	-1775.29426388	Eh
One Electron Energy	-3094.44026406	Eh
Two Electron Energy	1319.14600018	Eh
Potential Energy	-1351.03730854	Eh
Kinetic Energy	673.83256043	Eh
Virial Ratio	2.00500449
Dispersion correction	-0.016354978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.85583	-9.99165	-0.13582
y	-17.06276	18.12985	1.06709
z	-6.51960	6.91329	0.39369
μ [Debye]			2.91156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2047481	Eh
Final Single Point Energy	-677.22110308
Nuclear Repulsion	1098.08951578	Eh
Dispersion correction	-0.016354978	Eh

Report data

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