dodine_CONF173_octanol

Title:	dodine_CONF173_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401851
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_CONF173_octanol
N	-0.759018	3.135814	0.395078
N	0.626899	2.105160	-1.235828
N	1.509387	3.494105	0.374346
C	-1.677454	-2.277633	-0.883637
C	-0.564303	-3.321030	-0.962475
C	-2.216250	-2.053259	0.524356
C	0.661289	-3.038824	-0.095496
C	-3.434539	-1.133580	0.586461
C	1.348507	-1.708156	-0.379202
C	-3.234486	0.248429	-0.032574
C	2.633203	-1.529630	0.420898
C	-2.050918	1.020959	0.532014
C	3.333041	-0.199635	0.172643
C	-1.914012	2.414398	-0.080314
C	4.640136	-0.068598	0.939627
C	0.376831	2.905747	-0.146467
H	-2.498167	-2.597796	-1.534525
H	-1.322134	-1.331533	-1.303781
H	-0.245523	-3.416532	-2.005608
H	-0.972446	-4.297947	-0.683384
H	-1.424985	-1.653583	1.165636
H	-2.487910	-3.019879	0.961881
H	1.382387	-3.848760	-0.247367
H	0.388456	-3.083512	0.963594
H	-4.277785	-1.622080	0.087520
H	-3.731879	-1.016817	1.633530
H	1.572448	-1.633002	-1.449651
H	0.668481	-0.879824	-0.153566
H	-3.115126	0.154107	-1.116872
H	-4.149734	0.831430	0.113445
H	3.321615	-2.348540	0.183696
H	2.410349	-1.624057	1.489535
H	-1.128393	0.459336	0.356376
H	-2.145142	1.113309	1.619050
H	2.667270	0.622344	0.452188
H	3.526278	-0.085198	-0.899082
H	-1.948911	2.324252	-1.177287
H	-2.805433	2.992259	0.181904
H	5.119167	0.894667	0.756725
H	4.478692	-0.153790	2.016277
H	5.349803	-0.847197	0.652342
H	1.566517	1.753641	-1.335987
H	-0.064792	1.412807	-1.471570
H	2.247950	3.702509	-0.281065
H	1.314283	4.268804	0.989436

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	1.442376
N1	C16	1.279201
N2	H43	1.006660
N2	H42	1.008206
N2	C16	1.374839
N3	H45	1.008246
N3	C16	1.378439
N3	H44	1.009193
C4	H18	1.094476
C4	H17	1.095322
C4	C5	1.527743
C4	C6	1.524168
C5	H20	1.094915
C5	H19	1.094928
C5	C7	1.527537
C6	H22	1.095254
C6	H21	1.094112
C6	C8	1.527709
C7	C9	1.524282
C7	H23	1.095008
C7	H24	1.094581
C8	H26	1.094714
C8	H25	1.094823
C8	C10	1.527473
C9	H27	1.096202
C9	H28	1.095208
C9	C11	1.523967
C10	H29	1.094918
C10	H30	1.094939
C10	C12	1.521971
C11	C13	1.523250
C11	H31	1.095805
C11	H32	1.095703
C12	H33	1.094222
C12	H34	1.095013
C12	C14	1.528189
C13	H36	1.095003
C13	C15	1.521162
C13	H35	1.094096
C14	H38	1.094218
C14	H37	1.101224
C15	H40	1.092015
C15	H39	1.091239
C15	H41	1.091960

Solvation input


CPCM Dielectric	-0.02374407Eh
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	-677.22903611	Eh
Nuclear Repulsion	1187.71992072	Eh
Electronic Energy	-1864.94895682	Eh
One Electron Energy	-3272.88825879	Eh
Two Electron Energy	1407.93930197	Eh
Potential Energy	-1351.00649025	Eh
Kinetic Energy	673.77745414	Eh
Virial Ratio	2.00512273
Dispersion correction	-0.020679394	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.73716	-2.74104	0.99612
y	-12.60173	11.93684	-0.66489
z	-0.10716	-0.89779	-1.00495
μ [Debye]			3.97387

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22903611	Eh
Final Single Point Energy	-677.2497155
CPCM Dielectric	-0.02374407	Eh
Nuclear Repulsion	1187.71992072	Eh
Dispersion correction	-0.020679394	Eh

Report data

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