dodine_CONF112_octanol

Title:	dodine_CONF112_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401909
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_CONF112_octanol
N	-0.334174	1.834069	0.234079
N	0.130610	4.100873	0.683685
N	1.034314	2.417482	1.984011
C	-1.654126	-2.232756	0.836514
C	-0.543724	-3.279799	0.906738
C	-2.292737	-2.095827	-0.541371
C	0.665598	-3.004882	0.013970
C	-3.397877	-1.041604	-0.614444
C	1.366933	-1.682423	0.297832
C	-2.940864	0.385718	-0.316256
C	2.588114	-1.454156	-0.583812
C	-1.967511	0.965440	-1.338442
C	3.260909	-0.109014	-0.341729
C	-1.238327	2.201717	-0.828118
C	4.468867	0.123095	-1.236293
C	0.259993	2.755200	0.894873
H	-1.259953	-1.267536	1.165499
H	-2.431171	-2.496808	1.561853
H	-0.957394	-4.260504	0.649259
H	-0.203817	-3.361337	1.944527
H	-2.712261	-3.064391	-0.833541
H	-1.525277	-1.872255	-1.287757
H	0.367342	-3.034712	-1.038877
H	1.382097	-3.823454	0.139448
H	-3.854584	-1.074698	-1.609313
H	-4.192556	-1.312992	0.088473
H	0.672849	-0.848770	0.155853
H	1.666199	-1.648668	1.352328
H	-3.820553	1.035289	-0.261948
H	-2.485794	0.424675	0.676555
H	2.288574	-1.519820	-1.636091
H	3.313834	-2.259855	-0.425562
H	-2.506959	1.214029	-2.257571
H	-1.213332	0.224025	-1.617623
H	3.563974	-0.036316	0.707878
H	2.529904	0.688803	-0.503203
H	-0.704149	2.663277	-1.672328
H	-1.983604	2.946610	-0.507644
H	5.235230	-0.638723	-1.078931
H	4.191624	0.094746	-2.292239
H	4.929160	1.094204	-1.046370
H	0.783710	4.720040	1.135797
H	-0.147809	4.402828	-0.235159
H	1.851541	2.985412	2.150073
H	1.234145	1.430602	2.035019

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	1.442539
N1	C16	1.279908
N2	H43	1.006463
N2	C16	1.368275
N2	H42	1.007131
N3	C16	1.378350
N3	H45	1.008200
N3	H44	1.008950
C4	H17	1.093276
C4	H18	1.095280
C4	C5	1.527816
C4	C6	1.524841
C5	H19	1.095080
C5	H20	1.095076
C5	C7	1.528095
C6	C8	1.529072
C6	H21	1.095208
C6	H22	1.093650
C7	C9	1.523596
C7	H24	1.095069
C7	H23	1.094684
C8	C10	1.528079
C8	H25	1.095190
C8	H26	1.095107
C9	H28	1.096659
C9	H27	1.094024
C9	C11	1.523379
C10	H30	1.092831
C10	H29	1.094872
C10	C12	1.525896
C11	C13	1.523373
C11	H32	1.095839
C11	H31	1.096051
C12	C14	1.523326
C12	H33	1.094349
C12	H34	1.093812
C13	H35	1.094901
C13	H36	1.094054
C13	C15	1.520948
C14	H38	1.101366
C14	H37	1.100488
C15	H40	1.092103
C15	H41	1.091326
C15	H39	1.091990

Solvation input


CPCM Dielectric	-0.02259540Eh
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	-677.22858641	Eh
Nuclear Repulsion	1189.02475789	Eh
Electronic Energy	-1866.25334430	Eh
One Electron Energy	-3277.13256850	Eh
Two Electron Energy	1410.87922420	Eh
Potential Energy	-1351.01178498	Eh
Kinetic Energy	673.78319858	Eh
Virial Ratio	2.00511350
Dispersion correction	-0.020116056	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.93917	-2.83899	1.10018
y	-8.80932	10.37146	1.56215
z	-4.46386	4.40090	-0.06295
μ [Debye]			4.85919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22858641	Eh
Final Single Point Energy	-677.24870246
CPCM Dielectric	-0.0225954	Eh
Nuclear Repulsion	1189.02475789	Eh
Dispersion correction	-0.020116056	Eh

Report data

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