dodine_CONF1037_octanol

Title:	dodine_CONF1037_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401918
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_CONF1037_octanol
N	-1.755169	3.829047	-0.357038
N	-0.722795	3.924994	1.780478
N	-0.158457	5.411531	0.118789
C	-1.378957	-3.085113	-0.939282
C	-0.242147	-3.441453	0.016060
C	-1.799659	-1.616905	-0.940659
C	1.070591	-2.723209	-0.274342
C	-2.318916	-1.125221	0.405973
C	2.205660	-3.192779	0.629849
C	-2.950225	0.263486	0.360209
C	3.528016	-2.460753	0.417966
C	-1.978073	1.381838	0.006057
C	4.164736	-2.691599	-0.948231
C	-2.631422	2.762564	0.058218
C	5.524731	-2.022049	-1.080644
C	-0.936915	4.334245	0.485801
H	-2.251073	-3.700077	-0.693612
H	-1.087317	-3.370369	-1.955320
H	-0.072306	-4.521713	-0.040356
H	-0.543792	-3.244112	1.049858
H	-2.586971	-1.485853	-1.690788
H	-0.966109	-0.992813	-1.274817
H	0.943359	-1.642331	-0.151686
H	1.336636	-2.880189	-1.324728
H	-3.063485	-1.837707	0.777179
H	-1.510088	-1.124744	1.144008
H	1.897551	-3.069980	1.673276
H	2.362227	-4.268007	0.488092
H	-3.779300	0.260369	-0.356176
H	-3.397370	0.478173	1.336521
H	4.234779	-2.779195	1.191311
H	3.379070	-1.386188	0.572019
H	-1.569820	1.230486	-0.997020
H	-1.125513	1.349433	0.693026
H	3.505275	-2.321878	-1.737911
H	4.269440	-3.767906	-1.119637
H	-3.493772	2.754674	-0.615464
H	-3.059679	2.913387	1.062386
H	5.964134	-2.196691	-2.064047
H	5.450725	-0.941335	-0.942878
H	6.228391	-2.399441	-0.335737
H	-0.386001	4.625972	2.422044
H	-1.428357	3.336009	2.191827
H	-0.134698	5.566579	-0.876462
H	0.759609	5.454821	0.534389

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	C16	1.278727
N1	C14	1.441403
N2	C16	1.374599
N2	H43	1.006940
N2	H42	1.008170
N3	H45	1.008684
N3	H44	1.007536
N3	C16	1.378855
C4	H17	1.095044
C4	H18	1.094878
C4	C6	1.527294
C4	C5	1.527087
C5	H20	1.094839
C5	C7	1.524299
C5	H19	1.094984
C6	H21	1.095321
C6	H22	1.093599
C6	C8	1.524729
C7	H24	1.094867
C7	C9	1.525267
C7	H23	1.095230
C8	C10	1.526156
C8	H26	1.094942
C8	H25	1.095360
C9	H28	1.095775
C9	H27	1.094875
C9	C11	1.526231
C10	H30	1.095086
C10	H29	1.095711
C10	C12	1.523553
C11	H31	1.094980
C11	C13	1.524859
C11	H32	1.095722
C12	H33	1.093500
C12	C14	1.528395
C12	H34	1.095370
C13	H36	1.094888
C13	H35	1.093241
C13	C15	1.521649
C14	H37	1.094330
C14	H38	1.102046
C15	H41	1.091993
C15	H40	1.091970
C15	H39	1.091172

Solvation input


CPCM Dielectric	-0.02346332Eh
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	-677.22959493	Eh
Nuclear Repulsion	1098.18563328	Eh
Electronic Energy	-1775.41522820	Eh
One Electron Energy	-3094.48514091	Eh
Two Electron Energy	1319.06991270	Eh
Potential Energy	-1351.01471781	Eh
Kinetic Energy	673.78512288	Eh
Virial Ratio	2.00511212
Dispersion correction	-0.016478681	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23372	-8.51761	0.71611
y	-18.74228	18.83659	0.09431
z	-0.83580	2.16075	1.32495
μ [Debye]			3.83567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22959493	Eh
Final Single Point Energy	-677.24607361
CPCM Dielectric	-0.02346332	Eh
Nuclear Repulsion	1098.18563328	Eh
Dispersion correction	-0.016478681	Eh

Report data

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