dodine_CONF14_gas

Title:	dodine_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402060
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_CONF14_gas
N	-0.196498	1.788228	0.119842
N	0.285814	4.077412	-0.288574
N	1.408429	2.409433	-1.407033
C	-1.434052	-2.169592	-1.122494
C	-0.337750	-3.223637	-0.980111
C	-2.383626	-2.101362	0.069012
C	0.658911	-2.965746	0.149954
C	-3.437445	-0.999957	-0.043500
C	1.427575	-1.655977	0.011972
C	-2.871317	0.418576	-0.086183
C	2.424506	-1.433696	1.144188
C	-2.153722	0.844754	1.190227
C	3.113930	-0.072792	1.096803
C	-1.300908	2.090754	0.990549
C	4.048632	0.104192	-0.092834
C	0.437818	2.718437	-0.468721
H	-2.016966	-2.381682	-2.024719
H	-0.974833	-1.192507	-1.290487
H	0.212421	-3.289804	-1.924219
H	-0.798409	-4.205917	-0.833402
H	-1.815393	-1.966440	0.992970
H	-2.888590	-3.066813	0.176141
H	1.370393	-3.797059	0.185366
H	0.143526	-2.982246	1.115556
H	-4.034210	-1.170824	-0.945114
H	-4.133685	-1.085680	0.797157
H	1.946375	-1.654148	-0.953620
H	0.737592	-0.806599	-0.007217
H	-2.183473	0.518016	-0.928841
H	-3.686809	1.121717	-0.284123
H	3.176768	-2.230695	1.142670
H	1.894165	-1.523004	2.097480
H	-1.492888	0.051375	1.547154
H	-2.883980	1.022494	1.985595
H	3.686577	0.070839	2.017058
H	2.348513	0.708696	1.088703
H	-1.949174	2.897765	0.605640
H	-0.940050	2.432562	1.969857
H	4.525150	1.085557	-0.082197
H	4.843411	-0.643778	-0.084210
H	3.527826	0.003678	-1.046529
H	0.428446	4.645232	-1.107153
H	-0.505667	4.367519	0.258796
H	2.264523	2.934618	-1.318361
H	1.582713	1.417326	-1.442351

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	1.438532
N1	C16	1.270453
N2	H42	1.006397
N2	C16	1.379265
N2	H43	1.005096
N3	H44	1.008255
N3	H45	1.007918
N3	C16	1.384918
C4	H18	1.092611
C4	C5	1.527469
C4	H17	1.094889
C4	C6	1.525134
C5	H20	1.094808
C5	C7	1.528688
C5	H19	1.094717
C6	H22	1.094788
C6	H21	1.093065
C6	C8	1.528492
C7	H24	1.094660
C7	H23	1.094779
C7	C9	1.524919
C8	H26	1.094899
C8	H25	1.094638
C8	C10	1.527926
C9	H27	1.096141
C9	H28	1.094481
C9	C11	1.524858
C10	H29	1.092287
C10	H30	1.094813
C10	C12	1.525055
C11	C13	1.526306
C11	H31	1.095951
C11	H32	1.094533
C12	H33	1.092497
C12	C14	1.523049
C12	H34	1.094294
C13	C15	1.523229
C13	H36	1.093916
C13	H35	1.093354
C14	H37	1.104387
C14	H38	1.098224
C15	H41	1.091273
C15	H39	1.090990
C15	H40	1.091424

Total SCF energy

	Value	Units
Total Energy	-677.20317156	Eh
Nuclear Repulsion	1206.53423964	Eh
Electronic Energy	-1883.73741120	Eh
One Electron Energy	-3311.31190211	Eh
Two Electron Energy	1427.57449092	Eh
Potential Energy	-1351.02830827	Eh
Kinetic Energy	673.82513672	Eh
Virial Ratio	2.00501322
Dispersion correction	-0.021523700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.04482	-1.87824	0.16658
y	-8.81442	9.89570	1.08127
z	1.35675	-1.47869	-0.12194
μ [Debye]			2.79802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20317156	Eh
Final Single Point Energy	-677.22469526
Nuclear Repulsion	1206.53423964	Eh
Dispersion correction	-0.021523700	Eh

Report data

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