dodine_CONF137_gas

Title:	dodine_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/402064
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_CONF137_gas
N	-0.863968	3.155834	0.211330
N	1.196424	1.998967	-0.111645
N	1.096415	3.931808	1.127149
C	-1.647681	-2.715062	-0.607576
C	-0.551261	-3.601675	-0.018560
C	-2.520674	-2.041113	0.445623
C	0.593040	-2.842218	0.652871
C	-3.550000	-1.070826	-0.131517
C	1.473323	-2.065293	-0.319528
C	-2.964223	0.148417	-0.842823
C	2.580132	-1.275105	0.365802
C	-2.089052	1.022084	0.046138
C	3.522789	-0.591886	-0.616728
C	-1.586668	2.277681	-0.665195
C	4.558936	0.288682	0.067198
C	0.385206	3.008823	0.378696
H	-2.288444	-3.319272	-1.257114
H	-1.196504	-1.964318	-1.262415
H	-0.134576	-4.233527	-0.809160
H	-1.001905	-4.288017	0.705151
H	-1.898222	-1.518831	1.177247
H	-3.045646	-2.816678	1.011923
H	1.219255	-3.555061	1.197748
H	0.198780	-2.159143	1.412053
H	-4.199064	-1.610560	-0.828403
H	-4.200561	-0.725060	0.677512
H	1.911088	-2.763192	-1.042126
H	0.862039	-1.372773	-0.908166
H	-2.396160	-0.167300	-1.724024
H	-3.790211	0.752357	-1.231280
H	3.158294	-1.939293	1.017381
H	2.130938	-0.519141	1.017552
H	-1.229881	0.451731	0.414301
H	-2.648943	1.327581	0.934884
H	2.939778	0.009255	-1.322636
H	4.027212	-1.347965	-1.225489
H	-1.013866	1.973461	-1.559410
H	-2.449717	2.825125	-1.054760
H	5.186953	-0.292179	0.744265
H	5.217156	0.775605	-0.652992
H	4.080280	1.068528	0.663140
H	2.123651	2.285438	-0.380265
H	0.776059	1.386753	-0.789942
H	1.761638	3.532629	1.770342
H	0.482817	4.592644	1.575612

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	1.435877
N1	C16	1.268881
N2	C16	1.385034
N2	H42	1.006962
N2	H43	1.005783
N3	C16	1.384883
N3	H44	1.007751
N3	H45	1.007137
C4	H18	1.093614
C4	H17	1.094325
C4	C5	1.528123
C4	C6	1.524976
C5	H20	1.094488
C5	H19	1.094492
C5	C7	1.528731
C6	C8	1.527763
C6	H21	1.093389
C6	H22	1.094437
C7	H24	1.094710
C7	H23	1.094158
C7	C9	1.524490
C8	H26	1.094217
C8	H25	1.094645
C8	C10	1.528282
C9	C11	1.522859
C9	H27	1.095833
C9	H28	1.095330
C10	H30	1.094486
C10	H29	1.094937
C10	C12	1.522981
C11	H32	1.094548
C11	H31	1.095432
C11	C13	1.523403
C12	C14	1.528041
C12	H33	1.094998
C12	H34	1.093927
C13	H35	1.095253
C13	H36	1.093932
C13	C15	1.522089
C14	H38	1.093759
C14	H37	1.104659
C15	H40	1.090422
C15	H41	1.091979
C15	H39	1.090974

Total SCF energy

	Value	Units
Total Energy	-677.20208145	Eh
Nuclear Repulsion	1179.97975404	Eh
Electronic Energy	-1857.18183549	Eh
One Electron Energy	-3257.43630333	Eh
Two Electron Energy	1400.25446784	Eh
Potential Energy	-1351.02787453	Eh
Kinetic Energy	673.82579308	Eh
Virial Ratio	2.00501063
Dispersion correction	-0.020281512	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.94051	-3.21600	0.72451
y	-12.71514	12.21225	-0.50289
z	-1.67293	1.66075	-0.01219
μ [Debye]			2.24192

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.20208145	Eh
Final Single Point Energy	-677.22236296
Nuclear Repulsion	1179.97975404	Eh
Dispersion correction	-0.020281512	Eh

Report data

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