dodine_CONF449_octanol

Title:	dodine_CONF449_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401808
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_CONF449_octanol
N	-3.042549	3.845465	0.381786
N	-4.137522	5.387871	1.800725
N	-5.076655	4.743720	-0.204878
C	0.016825	-2.023530	-0.656380
C	1.335312	-2.278575	0.064580
C	-0.901232	-1.025032	0.043257
C	2.180021	-3.359612	-0.599095
C	-0.366728	0.401922	0.095949
C	3.488437	-3.624988	0.137140
C	-1.360228	1.376159	0.717155
C	4.314177	-4.776314	-0.431010
C	-0.863500	2.815195	0.751224
C	4.842514	-4.541445	-1.841894
C	-1.904146	3.800282	1.266696
C	5.730081	-5.676628	-2.331219
C	-4.015422	4.621599	0.668726
H	-0.515221	-2.974725	-0.761754
H	0.218906	-1.677896	-1.676250
H	1.127305	-2.568968	1.100770
H	1.919065	-1.354402	0.119917
H	-1.106607	-1.375278	1.060970
H	-1.867719	-1.015523	-0.471012
H	2.381868	-3.068732	-1.634809
H	1.601529	-4.289119	-0.651423
H	0.572981	0.434605	0.656489
H	-0.125609	0.732755	-0.920731
H	4.094822	-2.712380	0.142131
H	3.262202	-3.840634	1.186421
H	-2.300787	1.334550	0.160837
H	-1.595440	1.052611	1.737800
H	3.715368	-5.693775	-0.415903
H	5.163794	-4.961393	0.234357
H	-0.550982	3.122440	-0.251928
H	0.026760	2.881383	1.384152
H	5.405730	-3.602800	-1.863828
H	4.009741	-4.411576	-2.538357
H	-2.186315	3.500872	2.287933
H	-1.423036	4.785257	1.370576
H	5.187063	-6.623684	-2.355190
H	6.103171	-5.488667	-3.339237
H	6.596730	-5.812682	-1.681054
H	-4.745418	6.189395	1.744497
H	-3.292242	5.577012	2.314113
H	-5.978994	4.900385	0.219025
H	-5.106064	4.006774	-0.891716

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	1.442591
N1	C16	1.277185
N2	H43	1.006896
N2	H42	1.007541
N2	C16	1.372408
N3	C16	1.379968
N3	H44	1.009184
N3	H45	1.007820
C4	H18	1.095643
C4	C5	1.524218
C4	H17	1.094965
C4	C6	1.526211
C5	H20	1.094498
C5	C7	1.524021
C5	H19	1.096031
C6	C8	1.524686
C6	H22	1.094833
C6	H21	1.095715
C7	C9	1.524604
C7	H23	1.094558
C7	H24	1.096072
C8	C10	1.523836
C8	H26	1.096005
C8	H25	1.094681
C9	H27	1.095710
C9	H28	1.094841
C9	C11	1.526497
C10	C12	1.522736
C10	H29	1.093559
C10	H30	1.096232
C11	H31	1.095689
C11	H32	1.094905
C11	C13	1.524761
C12	H33	1.094706
C12	C14	1.522843
C12	H34	1.094322
C13	H36	1.093361
C13	C15	1.521793
C13	H35	1.094873
C14	H37	1.100995
C14	H38	1.101106
C15	H41	1.091928
C15	H39	1.091952
C15	H40	1.091158

Solvation input


CPCM Dielectric	-0.02263421Eh
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	-677.23275830	Eh
Nuclear Repulsion	1041.87902860	Eh
Electronic Energy	-1719.11178690	Eh
One Electron Energy	-2982.43235959	Eh
Two Electron Energy	1263.32057269	Eh
Potential Energy	-1351.02480517	Eh
Kinetic Energy	673.79204687	Eh
Virial Ratio	2.00510649
Dispersion correction	-0.015001392	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.35159	-20.23797	-0.88639
y	-21.57664	22.64521	1.06858
z	-3.31623	4.18524	0.86901
μ [Debye]			4.16322

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2327583	Eh
Final Single Point Energy	-677.24775969
CPCM Dielectric	-0.02263421	Eh
Nuclear Repulsion	1041.8790286	Eh
Dispersion correction	-0.015001392	Eh

Report data

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