dodine_CONF5_octanol

Title:	dodine_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401800
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_CONF5_octanol
N	-0.280140	1.871173	0.162615
N	0.063574	4.141882	0.731177
N	1.083646	2.449857	1.917982
C	-1.650984	-2.258199	0.840416
C	-0.541829	-3.307170	0.892173
C	-2.290589	-2.095332	-0.534008
C	0.664810	-3.020902	-0.000977
C	-3.381202	-1.025150	-0.587595
C	1.360127	-1.695963	0.287259
C	-2.897950	0.395759	-0.299366
C	2.586444	-1.465254	-0.586570
C	-1.949768	0.963812	-1.350575
C	3.270861	-0.129561	-0.325188
C	-1.220015	2.213852	-0.875873
C	4.471206	0.110505	-1.227976
C	0.241582	2.791247	0.881091
H	-1.255190	-1.299849	1.186893
H	-2.428009	-2.533686	1.561567
H	-0.956881	-4.284199	0.623110
H	-0.198460	-3.402470	1.927610
H	-2.722862	-3.054572	-0.837877
H	-1.522509	-1.870765	-1.279484
H	0.365841	-3.048126	-1.053716
H	1.385745	-3.836205	0.120466
H	-3.856348	-1.050621	-1.574012
H	-4.167262	-1.284881	0.129251
H	0.664983	-0.863824	0.140211
H	1.652164	-1.660690	1.343764
H	-3.767087	1.056799	-0.218658
H	-2.413363	0.427525	0.679923
H	2.290182	-1.515409	-1.640617
H	3.305205	-2.278693	-0.436072
H	-2.510223	1.195112	-2.261721
H	-1.196682	0.222956	-1.634172
H	3.585467	-0.080263	0.722438
H	2.544924	0.677249	-0.463527
H	-0.710186	2.669996	-1.735638
H	-1.973936	2.951132	-0.553867
H	5.228802	-0.665743	-1.100983
H	4.180670	0.114362	-2.280736
H	4.947349	1.069827	-1.018069
H	0.211273	4.715835	1.546848
H	-0.727224	4.441161	0.184000
H	1.832660	3.097137	2.112879
H	1.409047	1.496768	1.868311

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	1.441961
N1	C16	1.278647
N2	C16	1.370539
N2	H42	1.008244
N2	H43	1.007141
N3	C16	1.378681
N3	H45	1.008331
N3	H44	1.008949
C4	H17	1.093222
C4	H18	1.095317
C4	C5	1.527496
C4	C6	1.524684
C5	H20	1.095041
C5	H19	1.095102
C5	C7	1.528281
C6	H21	1.095143
C6	H22	1.093669
C6	C8	1.528920
C7	C9	1.523814
C7	H24	1.095087
C7	H23	1.094707
C8	H26	1.095088
C8	H25	1.095185
C8	C10	1.528264
C9	H28	1.096692
C9	H27	1.094214
C9	C11	1.523370
C10	H29	1.094937
C10	H30	1.093088
C10	C12	1.525377
C11	C13	1.523425
C11	H32	1.095879
C11	H31	1.096039
C12	H34	1.093816
C12	C14	1.523313
C12	H33	1.094439
C13	H35	1.094955
C13	H36	1.094104
C13	C15	1.521015
C14	H37	1.098721
C14	H38	1.102573
C15	H40	1.092122
C15	H41	1.091362
C15	H39	1.092081

Solvation input


CPCM Dielectric	-0.02077230Eh
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	-677.22905903	Eh
Nuclear Repulsion	1187.79884910	Eh
Electronic Energy	-1865.02790813	Eh
One Electron Energy	-3274.65955779	Eh
Two Electron Energy	1409.63164966	Eh
Potential Energy	-1351.01345316	Eh
Kinetic Energy	673.78439413	Eh
Virial Ratio	2.00511241
Dispersion correction	-0.020080065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08817	-2.79541	0.29276
y	-8.91592	10.46962	1.55371
z	-3.77046	4.23104	0.46058
μ [Debye]			4.18576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22905903	Eh
Final Single Point Energy	-677.2491391
CPCM Dielectric	-0.0207723	Eh
Nuclear Repulsion	1187.7988491	Eh
Dispersion correction	-0.020080065	Eh

Report data

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