dodine_CONF447_octanol

Title:	dodine_CONF447_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401809
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_CONF447_octanol
N	-3.392071	4.148796	0.852891
N	-2.397963	6.267366	0.498897
N	-4.551138	6.082170	1.300539
C	-0.203735	-2.625768	0.342218
C	1.042553	-3.466220	0.075827
C	-0.008887	-1.127257	0.138414
C	1.503254	-3.449479	-1.378152
C	-1.249272	-0.317348	0.495376
C	2.644392	-4.416606	-1.682214
C	-1.072692	1.184957	0.311306
C	3.955271	-4.087021	-0.977578
C	-2.321683	1.974733	0.678501
C	5.094880	-5.017035	-1.376615
C	-2.164874	3.477079	0.501068
C	6.405076	-4.685246	-0.678238
C	-3.415987	5.426056	0.872149
H	-0.533512	-2.800050	1.371561
H	-1.020502	-2.976259	-0.298609
H	0.837315	-4.502231	0.365839
H	1.849101	-3.123967	0.731838
H	0.266032	-0.921500	-0.900746
H	0.835605	-0.787401	0.748697
H	1.808286	-2.438425	-1.665527
H	0.650043	-3.699804	-2.017600
H	-2.091686	-0.658924	-0.116139
H	-1.528683	-0.522287	1.534711
H	2.336195	-5.434646	-1.418762
H	2.819133	-4.425310	-2.763007
H	-0.229277	1.528307	0.920704
H	-0.799058	1.393776	-0.728946
H	3.822182	-4.133443	0.107852
H	4.237072	-3.052291	-1.204321
H	-2.593618	1.768522	1.718725
H	-3.163307	1.632577	0.067808
H	5.237743	-4.970694	-2.460797
H	4.813937	-6.050971	-1.152643
H	-1.311527	3.810193	1.113662
H	-1.872883	3.676861	-0.541001
H	6.307940	-4.759659	0.406827
H	7.205096	-5.362208	-0.982100
H	6.732000	-3.669023	-0.908319
H	-1.474082	5.869923	0.449691
H	-2.403724	7.193594	0.896271
H	-5.362041	5.485489	1.339524
H	-4.749122	6.963241	0.850857

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	1.442566
N1	C16	1.277629
N2	C16	1.372404
N2	H42	1.006945
N2	H43	1.007888
N3	C16	1.379337
N3	H44	1.007528
N3	H45	1.008810
C4	C5	1.526616
C4	C6	1.524807
C4	H18	1.095724
C4	H17	1.094840
C5	H20	1.094535
C5	C7	1.525313
C5	H19	1.095239
C6	H21	1.094427
C6	H22	1.095954
C6	C8	1.523788
C7	H23	1.094467
C7	H24	1.095228
C7	C9	1.526429
C8	H26	1.095576
C8	C10	1.523805
C8	H25	1.095576
C9	C11	1.524317
C9	H28	1.094862
C9	H27	1.095809
C10	H30	1.095721
C10	H29	1.095721
C10	C12	1.522681
C11	H32	1.096125
C11	H31	1.094544
C11	C13	1.524095
C12	C14	1.520893
C12	H33	1.094777
C12	H34	1.094691
C13	H36	1.094585
C13	H35	1.094535
C13	C15	1.521324
C14	H38	1.100491
C14	H37	1.102015
C15	H39	1.091943
C15	H40	1.091165
C15	H41	1.092028

Solvation input


CPCM Dielectric	-0.02348988Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.23342761	Eh
Nuclear Repulsion	1032.18004453	Eh
Electronic Energy	-1709.41347214	Eh
One Electron Energy	-2962.72736641	Eh
Two Electron Energy	1253.31389427	Eh
Potential Energy	-1351.02216439	Eh
Kinetic Energy	673.78873678	Eh
Virial Ratio	2.00511242
Dispersion correction	-0.014811011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.46589	-18.94705	0.51884
y	-23.35468	24.81321	1.45853
z	-4.28887	4.05536	-0.23351
μ [Debye]			3.97938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23342761	Eh
Final Single Point Energy	-677.24823862
CPCM Dielectric	-0.02348988	Eh
Nuclear Repulsion	1032.18004453	Eh
Dispersion correction	-0.014811011	Eh

Report data

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