dodine_CONF205_gas

Title:	dodine_CONF205_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402026
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_CONF205_gas
N	-0.743342	2.985487	0.471767
N	0.651439	1.918269	-1.140694
N	1.529032	3.355453	0.425082
C	-1.768921	-2.299799	-0.873556
C	-0.408447	-2.973969	-0.704919
C	-2.482682	-2.008638	0.444010
C	0.644334	-2.056475	-0.090090
C	-3.684429	-1.073588	0.319832
C	2.039094	-2.669620	-0.049116
C	-3.361914	0.308891	-0.251214
C	3.075387	-1.794159	0.651974
C	-2.191646	1.001950	0.432902
C	3.360489	-0.473905	-0.055348
C	-1.931125	2.411950	-0.097136
C	4.400029	0.369897	0.668873
C	0.383132	2.749614	-0.064054
H	-2.416497	-2.922780	-1.497806
H	-1.620084	-1.372600	-1.436901
H	-0.055011	-3.310730	-1.684636
H	-0.512717	-3.878467	-0.095937
H	-1.780116	-1.583722	1.164936
H	-2.811795	-2.954964	0.883608
H	0.353979	-1.782967	0.929314
H	0.665291	-1.117853	-0.653339
H	-4.455184	-1.542557	-0.299505
H	-4.128977	-0.951698	1.312020
H	1.988412	-3.636537	0.461330
H	2.374808	-2.886995	-1.069159
H	-3.152891	0.227266	-1.323120
H	-4.255757	0.935916	-0.176306
H	4.011020	-2.354074	0.749255
H	2.740421	-1.591089	1.675339
H	-1.282310	0.408186	0.301254
H	-2.358344	1.056133	1.512759
H	2.437836	0.102095	-0.159636
H	3.703132	-0.679846	-1.074630
H	-1.921570	2.380309	-1.201813
H	-2.780210	3.051308	0.157301
H	4.072384	0.619112	1.680237
H	5.352033	-0.155833	0.757979
H	4.597506	1.306122	0.143170
H	1.395944	2.229709	-1.743360
H	-0.150200	1.597614	-1.657495
H	2.325299	2.741731	0.515275
H	1.341674	3.855791	1.279167

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	1.436462
N1	C16	1.269521
N2	H42	1.007218
N2	C16	1.386462
N2	H43	1.006244
N3	H45	1.007424
N3	H44	1.009371
N3	C16	1.385418
C4	H18	1.095084
C4	C5	1.527689
C4	H17	1.094143
C4	C6	1.526502
C5	H19	1.094610
C5	H20	1.095376
C5	C7	1.525830
C6	H22	1.094118
C6	H21	1.092651
C6	C8	1.527722
C7	C9	1.524133
C7	H24	1.094852
C7	H23	1.094668
C8	H26	1.094037
C8	H25	1.094337
C8	C10	1.530150
C9	H27	1.094556
C9	C11	1.527044
C9	H28	1.095648
C10	H29	1.095142
C10	H30	1.094407
C10	C12	1.522456
C11	H32	1.095772
C11	H31	1.094704
C11	C13	1.524683
C12	H33	1.093974
C12	H34	1.093990
C12	C14	1.528696
C13	H36	1.094875
C13	H35	1.092676
C13	C15	1.522216
C14	H38	1.092915
C14	H37	1.105171
C15	H40	1.091166
C15	H39	1.091932
C15	H41	1.091732

Total SCF energy

	Value	Units
Total Energy	-677.20137713	Eh
Nuclear Repulsion	1186.60027452	Eh
Electronic Energy	-1863.80165165	Eh
One Electron Energy	-3270.77422858	Eh
Two Electron Energy	1406.97257693	Eh
Potential Energy	-1351.02179957	Eh
Kinetic Energy	673.82042243	Eh
Virial Ratio	2.00501759
Dispersion correction	-0.020494248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.37530	-2.88756	0.48774
y	-11.55343	11.09258	-0.46085
z	-0.52026	-0.02086	-0.54112
μ [Debye]			2.19108

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20137713	Eh
Final Single Point Energy	-677.22187138
Nuclear Repulsion	1186.60027452	Eh
Dispersion correction	-0.020494248	Eh

Report data

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