dodine_CONF1219_octanol

Title:	dodine_CONF1219_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401896
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_CONF1219_octanol
N	-2.445119	4.412146	1.707545
N	-3.222253	4.875814	-0.481986
N	-2.163089	6.490969	0.775371
C	-0.650181	-2.492283	-0.888347
C	0.757668	-2.618523	-0.316349
C	-1.593862	-1.626171	-0.057195
C	1.645280	-3.562477	-1.118852
C	-1.202223	-0.154250	0.008445
C	3.047980	-3.708060	-0.540959
C	-2.207653	0.699502	0.772324
C	3.925197	-4.665643	-1.339898
C	-1.820726	2.172075	0.821109
C	5.308696	-4.903573	-0.740556
C	-2.829738	3.027382	1.586545
C	6.198833	-3.669105	-0.718024
C	-2.645905	5.201923	0.719348
H	-1.082957	-3.493677	-0.982982
H	-0.594835	-2.091845	-1.907067
H	0.694534	-2.974176	0.718588
H	1.234370	-1.634402	-0.269577
H	-1.658348	-2.031948	0.958765
H	-2.602764	-1.704275	-0.475759
H	1.713675	-3.205360	-2.152654
H	1.171260	-4.549023	-1.171397
H	-0.218292	-0.046650	0.475220
H	-1.097535	0.235290	-1.010757
H	3.517761	-2.720755	-0.490279
H	2.977560	-4.063489	0.493585
H	-3.195947	0.596415	0.309932
H	-2.311051	0.315282	1.793386
H	4.035144	-4.290596	-2.363855
H	3.409179	-5.627574	-1.426199
H	-1.713318	2.551055	-0.200104
H	-0.839159	2.280421	1.293360
H	5.809220	-5.690105	-1.312590
H	5.200334	-5.294327	0.276450
H	-3.826081	2.886997	1.135350
H	-2.923817	2.618120	2.597055
H	7.194120	-3.908756	-0.339937
H	6.322683	-3.252393	-1.720221
H	5.795343	-2.879840	-0.082065
H	-3.555310	5.629312	-1.062096
H	-3.828201	4.072127	-0.497399
H	-2.699082	7.197995	0.294994
H	-1.895297	6.778514	1.703141

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	1.442270
N1	C16	1.280858
N2	C16	1.371761
N2	H42	1.007578
N2	H43	1.006640
N3	H45	1.007547
N3	H44	1.008928
N3	C16	1.377639
C4	C5	1.524847
C4	H18	1.095995
C4	C6	1.526924
C4	H17	1.095007
C5	C7	1.524111
C5	H20	1.094498
C5	H19	1.096161
C6	C8	1.524546
C6	H22	1.095070
C6	H21	1.095896
C7	H23	1.095882
C7	H24	1.095778
C7	C9	1.524048
C8	C10	1.524235
C8	H26	1.096118
C8	H25	1.094339
C9	H28	1.096162
C9	C11	1.524722
C9	H27	1.094547
C10	C12	1.523340
C10	H29	1.095974
C10	H30	1.095848
C11	C13	1.526398
C11	H31	1.096009
C11	H32	1.095004
C12	H34	1.094639
C12	H33	1.094549
C12	C14	1.528250
C13	H36	1.094866
C13	C15	1.522092
C13	H35	1.093791
C14	H38	1.094293
C14	H37	1.102717
C15	H39	1.091320
C15	H40	1.092422
C15	H41	1.090957

Solvation input


CPCM Dielectric	-0.02567040Eh
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	-677.23113183	Eh
Nuclear Repulsion	1044.86128808	Eh
Electronic Energy	-1722.09241991	Eh
One Electron Energy	-2988.03875099	Eh
Two Electron Energy	1265.94633108	Eh
Potential Energy	-1351.00613141	Eh
Kinetic Energy	673.77499958	Eh
Virial Ratio	2.00512951
Dispersion correction	-0.015290339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.96969	-15.22330	-1.25360
y	-22.79884	23.49467	0.69583
z	-5.16506	4.03139	-1.13367
μ [Debye]			4.64593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23113183	Eh
Final Single Point Energy	-677.24642217
CPCM Dielectric	-0.0256704	Eh
Nuclear Repulsion	1044.86128808	Eh
Dispersion correction	-0.015290339	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License