dodine_CONF858_octanol

Title:	dodine_CONF858_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401751
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_CONF858_octanol
N	-2.257862	4.607917	0.788487
N	-4.448193	5.310452	1.341075
N	-2.710222	6.819762	1.229496
C	0.234014	-2.450055	-0.029723
C	0.961899	-2.292072	-1.361271
C	-0.976421	-1.532934	0.130512
C	2.065683	-3.321421	-1.594323
C	-0.633595	-0.048476	0.184003
C	3.236040	-3.205499	-0.622428
C	-1.843761	0.842823	0.438765
C	4.425061	-4.098245	-0.968038
C	-1.483766	2.321114	0.500226
C	4.142259	-5.593546	-0.873005
C	-2.677335	3.227693	0.759966
C	5.378047	-6.439185	-1.145816
C	-3.111086	5.505877	1.103027
H	0.924891	-2.274206	0.801069
H	-0.095794	-3.490084	0.067467
H	1.390918	-1.288040	-1.439461
H	0.229339	-2.370154	-2.171884
H	-1.505788	-1.806047	1.049222
H	-1.680735	-1.716004	-0.688771
H	2.445355	-3.205003	-2.615100
H	1.632762	-4.325737	-1.546650
H	0.109214	0.119217	0.972188
H	-0.156991	0.260452	-0.751472
H	3.573219	-2.163575	-0.604028
H	2.904314	-3.431984	0.395910
H	-2.588056	0.679417	-0.348703
H	-2.324247	0.542589	1.376697
H	5.254920	-3.855527	-0.296184
H	4.776878	-3.859404	-1.978120
H	-1.009196	2.621520	-0.439378
H	-0.739172	2.483106	1.286292
H	3.353772	-5.873509	-1.576840
H	3.754143	-5.824356	0.124409
H	-3.430534	3.045496	-0.021489
H	-3.150624	2.911460	1.703539
H	6.177905	-6.216128	-0.436601
H	5.160142	-7.505693	-1.069185
H	5.770536	-6.257343	-2.148584
H	-4.916037	5.994593	1.914481
H	-4.743089	4.367746	1.536937
H	-3.391326	7.516625	0.967627
H	-1.805631	6.999535	0.823263

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	1.277990
N1	C14	1.442841
N2	C16	1.372120
N2	H42	1.007830
N2	H43	1.006986
N3	C16	1.379485
N3	H44	1.009007
N3	H45	1.007784
C4	H18	1.095390
C4	H17	1.094737
C4	C5	1.525711
C4	C6	1.527069
C5	H19	1.094647
C5	H20	1.095370
C5	C7	1.527158
C6	C8	1.524469
C6	H22	1.095809
C6	H21	1.094919
C7	C9	1.525698
C7	H23	1.095303
C7	H24	1.094689
C8	C10	1.524408
C8	H26	1.094395
C8	H25	1.095957
C9	H28	1.094692
C9	H27	1.095278
C9	C11	1.526503
C10	H30	1.095775
C10	C12	1.522734
C10	H29	1.095802
C11	H31	1.094973
C11	C13	1.524773
C11	H32	1.095941
C12	H34	1.094788
C12	H33	1.094676
C12	C14	1.521170
C13	H36	1.094871
C13	H35	1.093378
C13	C15	1.522072
C14	H38	1.101969
C14	H37	1.100535
C15	H40	1.091235
C15	H41	1.092089
C15	H39	1.092023

Solvation input


CPCM Dielectric	-0.02348924Eh
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	-677.23206436	Eh
Nuclear Repulsion	1037.95568658	Eh
Electronic Energy	-1715.18775094	Eh
One Electron Energy	-2974.34288542	Eh
Two Electron Energy	1259.15513448	Eh
Potential Energy	-1351.01057332	Eh
Kinetic Energy	673.77850896	Eh
Virial Ratio	2.00512565
Dispersion correction	-0.015136571	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.78125	-16.23304	-1.45178
y	-26.23576	26.85078	0.61501
z	-4.79316	5.14935	0.35619
μ [Debye]			4.10859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23206436	Eh
Final Single Point Energy	-677.24720093
CPCM Dielectric	-0.02348924	Eh
Nuclear Repulsion	1037.95568658	Eh
Dispersion correction	-0.015136571	Eh

Report data

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