dodine_CONF141_gas

Title:	dodine_CONF141_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402057
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_CONF141_gas
N	-0.309203	1.727556	-0.196425
N	0.512360	3.873150	-0.814438
N	1.399131	1.956446	-1.717953
C	-1.468235	-1.813327	-1.061456
C	-0.664282	-2.903246	-0.354750
C	-2.914102	-1.693262	-0.584352
C	0.845967	-2.765468	-0.543497
C	-3.073738	-1.268585	0.879957
C	1.457829	-1.687341	0.346311
C	-2.237475	-0.056659	1.285637
C	2.962813	-1.526871	0.160560
C	-2.567810	1.221116	0.518779
C	3.627781	-0.661893	1.228921
C	-1.433025	2.240870	0.537425
C	3.169939	0.790017	1.237098
C	0.465332	2.494030	-0.848654
H	-1.467346	-2.022788	-2.135661
H	-0.974719	-0.843374	-0.953079
H	-0.998387	-3.879928	-0.717119
H	-0.877226	-2.899385	0.719315
H	-3.431860	-2.646960	-0.729293
H	-3.433727	-0.980079	-1.230035
H	1.069178	-2.555831	-1.596028
H	1.331856	-3.720321	-0.319686
H	-4.132875	-1.069441	1.072552
H	-2.810754	-2.104432	1.534245
H	0.952765	-0.730909	0.180827
H	1.257673	-1.949608	1.391956
H	-2.371402	0.125513	2.356343
H	-1.178072	-0.287819	1.156344
H	3.172878	-1.112662	-0.833005
H	3.431416	-2.516331	0.171487
H	-3.473841	1.676130	0.930637
H	-2.787355	0.998256	-0.528261
H	4.712107	-0.694673	1.091716
H	3.437200	-1.107367	2.210174
H	-1.825607	3.188891	0.133333
H	-1.151037	2.448781	1.578249
H	2.094224	0.886296	1.386004
H	3.664668	1.353859	2.028571
H	3.411512	1.280971	0.292326
H	0.725218	4.322118	-1.689700
H	-0.224187	4.331251	-0.306439
H	2.318888	2.365049	-1.656770
H	1.429771	0.950917	-1.653268

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	1.437012
N1	C16	1.269957
N2	H43	1.005197
N2	H42	1.006461
N2	C16	1.380346
N3	H44	1.008292
N3	H45	1.008073
N3	C16	1.384434
C4	H18	1.093669
C4	C6	1.527277
C4	H17	1.094436
C4	C5	1.527644
C5	H20	1.094977
C5	H19	1.094004
C5	C7	1.528221
C6	C8	1.532982
C6	H22	1.093411
C6	H21	1.094816
C7	H24	1.094497
C7	H23	1.096172
C7	C9	1.525939
C8	H26	1.093569
C8	H25	1.094770
C8	C10	1.527310
C9	H27	1.094183
C9	H28	1.096458
C9	C11	1.524871
C10	H30	1.092010
C10	H29	1.094319
C10	C12	1.526401
C11	C13	1.527012
C11	H32	1.094870
C11	H31	1.096753
C12	H33	1.094329
C12	H34	1.092776
C12	C14	1.525773
C13	C15	1.522409
C13	H35	1.093464
C13	H36	1.094361
C14	H37	1.102794
C14	H38	1.098207
C15	H41	1.091782
C15	H39	1.090232
C15	H40	1.090460

Total SCF energy

	Value	Units
Total Energy	-677.20025398	Eh
Nuclear Repulsion	1215.25425067	Eh
Electronic Energy	-1892.45450466	Eh
One Electron Energy	-3328.76237182	Eh
Two Electron Energy	1436.30786717	Eh
Potential Energy	-1351.02020278	Eh
Kinetic Energy	673.81994880	Eh
Virial Ratio	2.00501663
Dispersion correction	-0.022214071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.48146	-1.19714	0.28431
y	-7.53959	8.52717	0.98758
z	3.70843	-3.94479	-0.23636
μ [Debye]			2.68037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20025398	Eh
Final Single Point Energy	-677.22246805
Nuclear Repulsion	1215.25425067	Eh
Dispersion correction	-0.022214071	Eh

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