dodine_CONF201_octanol

Title:	dodine_CONF201_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401839
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_CONF201_octanol
N	-3.125144	3.413829	1.260280
N	-2.301657	5.509886	0.543523
N	-2.472789	5.008549	2.786958
C	0.255148	-1.143084	-0.751393
C	1.154763	-2.215618	-0.150416
C	-0.963146	-0.828140	0.107076
C	2.372917	-2.531444	-1.008961
C	-1.852329	0.261875	-0.478397
C	3.279326	-3.595826	-0.403955
C	-3.092220	0.531011	0.366590
C	4.501481	-3.903505	-1.259823
C	-3.993578	1.637236	-0.172925
C	5.412987	-4.964054	-0.655576
C	-3.393617	3.035941	-0.106279
C	6.634254	-5.256617	-1.514810
C	-2.658153	4.581415	1.488782
H	-0.075461	-1.462745	-1.745846
H	0.836869	-0.227503	-0.905276
H	0.573773	-3.131310	0.005375
H	1.485728	-1.894258	0.843343
H	-0.633196	-0.523368	1.106460
H	-1.551722	-1.741531	0.248173
H	2.949608	-1.613859	-1.169442
H	2.042062	-2.858519	-2.000858
H	-1.263425	1.178255	-0.588882
H	-2.160421	-0.023801	-1.490796
H	3.606158	-3.270339	0.589828
H	2.705035	-4.515639	-0.247675
H	-3.673792	-0.393461	0.438305
H	-2.791465	0.777902	1.388693
H	5.074101	-2.982747	-1.417519
H	4.175815	-4.230760	-2.253480
H	-4.934859	1.639116	0.384817
H	-4.255522	1.419360	-1.213221
H	4.844614	-5.886799	-0.502846
H	5.736169	-4.639769	0.338568
H	-2.486620	3.066964	-0.727567
H	-4.101445	3.724375	-0.593715
H	7.271975	-6.017083	-1.061400
H	6.347367	-5.618120	-2.504382
H	7.242924	-4.361314	-1.657611
H	-2.280500	6.475115	0.832501
H	-2.679491	5.385059	-0.381192
H	-1.702429	5.642421	2.936962
H	-2.486474	4.258402	3.459544

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	1.443039
N1	C16	1.278104
N2	H42	1.007781
N2	H43	1.006697
N2	C16	1.372101
N3	H44	1.008836
N3	C16	1.379153
N3	H45	1.007611
C4	H18	1.095613
C4	C5	1.523420
C4	H17	1.095638
C4	C6	1.523286
C5	H20	1.095613
C5	H19	1.095588
C5	C7	1.523399
C6	H21	1.095683
C6	H22	1.095725
C6	C8	1.523666
C7	H23	1.095577
C7	H24	1.095583
C7	C9	1.523325
C8	H26	1.096122
C8	H25	1.094882
C8	C10	1.524391
C9	H27	1.095612
C9	H28	1.095577
C9	C11	1.523430
C10	H30	1.093665
C10	H29	1.094540
C10	C12	1.525535
C11	H32	1.095677
C11	C13	1.523392
C11	H31	1.095699
C12	C14	1.523408
C12	H34	1.094669
C12	H33	1.094116
C13	H35	1.094455
C13	H36	1.094500
C13	C15	1.521634
C14	H37	1.099820
C14	H38	1.101161
C15	H39	1.091136
C15	H40	1.091898
C15	H41	1.091988

Solvation input


CPCM Dielectric	-0.02290682Eh
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	-677.23441053	Eh
Nuclear Repulsion	1042.87778596	Eh
Electronic Energy	-1720.11219649	Eh
One Electron Energy	-2984.35723091	Eh
Two Electron Energy	1264.24503442	Eh
Potential Energy	-1351.02633794	Eh
Kinetic Energy	673.79192741	Eh
Virial Ratio	2.00510912
Dispersion correction	-0.014788455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.75588	-16.18487	0.57100
y	-20.43587	21.91376	1.47789
z	-7.59396	7.28725	-0.30671
μ [Debye]			4.10189

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23441053	Eh
Final Single Point Energy	-677.24919898
CPCM Dielectric	-0.02290682	Eh
Nuclear Repulsion	1042.87778596	Eh
Dispersion correction	-0.014788455	Eh

Report data

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