dodine_CONF1036_octanol

Title:	dodine_CONF1036_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401919
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_CONF1036_octanol
N	-1.072016	2.592553	0.618459
N	-1.412510	4.892311	1.061211
N	-0.307684	3.542672	2.566941
C	-1.146026	-1.829549	0.689994
C	0.034695	-2.795186	0.749885
C	-1.875435	-1.821882	-0.649553
C	1.182975	-2.442061	-0.189430
C	-3.170306	-1.009750	-0.644918
C	2.382919	-3.368527	-0.026760
C	-3.016258	0.453014	-0.234493
C	3.521350	-3.103761	-1.008237
C	-2.107648	1.272501	-1.141866
C	4.209116	-1.754733	-0.831455
C	-1.836846	2.670398	-0.601811
C	5.383084	-1.566643	-1.780375
C	-0.954419	3.632587	1.352003
H	-0.793769	-0.820570	0.930020
H	-1.858921	-2.094265	1.478631
H	-0.314729	-3.811050	0.532251
H	0.415354	-2.822451	1.776441
H	-2.116352	-2.853494	-0.928521
H	-1.209942	-1.453109	-1.434933
H	1.481958	-1.404460	-0.007542
H	0.844090	-2.482179	-1.229839
H	-3.624153	-1.062355	-1.640238
H	-3.882985	-1.488551	0.035060
H	2.763517	-3.295739	0.998383
H	2.047916	-4.403941	-0.148779
H	-4.007950	0.918123	-0.217159
H	-2.646743	0.510220	0.792660
H	3.142136	-3.185935	-2.033398
H	4.270631	-3.895498	-0.902386
H	-2.558873	1.353439	-2.136243
H	-1.146785	0.768520	-1.281291
H	4.557673	-1.661060	0.202406
H	3.492214	-0.943178	-0.983620
H	-1.301801	3.244833	-1.371157
H	-2.805239	3.181391	-0.471896
H	6.143010	-2.337108	-1.632992
H	5.064231	-1.617993	-2.823681
H	5.866040	-0.598971	-1.634571
H	-1.592892	5.502009	1.843618
H	-2.114825	4.967731	0.342927
H	0.220835	4.354753	2.849375
H	0.224002	2.692241	2.669436

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	1.278118
N1	C14	1.442250
N2	H43	1.007406
N2	H42	1.008182
N2	C16	1.371609
N3	H45	1.008181
N3	H44	1.009246
N3	C16	1.379284
C4	H17	1.095325
C4	H18	1.095556
C4	C6	1.525281
C4	C5	1.526481
C5	H20	1.095199
C5	H19	1.096103
C5	C7	1.524978
C6	C8	1.528486
C6	H22	1.093479
C6	H21	1.095485
C7	H24	1.094944
C7	C9	1.524686
C7	H23	1.095030
C8	C10	1.527042
C8	H26	1.095231
C8	H25	1.095174
C9	H28	1.095079
C9	H27	1.095934
C9	C11	1.526245
C10	H29	1.095482
C10	H30	1.093095
C10	C12	1.523305
C11	H31	1.096135
C11	H32	1.095205
C11	C13	1.524516
C12	C14	1.522862
C12	H33	1.094961
C12	H34	1.093935
C13	H36	1.093492
C13	C15	1.521193
C13	H35	1.095050
C14	H37	1.099155
C14	H38	1.102623
C15	H39	1.092166
C15	H40	1.092150
C15	H41	1.091281

Solvation input


CPCM Dielectric	-0.02220799Eh
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	-677.23026725	Eh
Nuclear Repulsion	1114.57460875	Eh
Electronic Energy	-1791.80487600	Eh
One Electron Energy	-3128.07434952	Eh
Two Electron Energy	1336.26947352	Eh
Potential Energy	-1351.01025248	Eh
Kinetic Energy	673.77998523	Eh
Virial Ratio	2.00512078
Dispersion correction	-0.016660071	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.91376	-8.07240	-0.15864
y	-13.70863	15.26789	1.55926
z	-6.14425	6.55882	0.41458
μ [Debye]			4.12080

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23026725	Eh
Final Single Point Energy	-677.24692732
CPCM Dielectric	-0.02220799	Eh
Nuclear Repulsion	1114.57460875	Eh
Dispersion correction	-0.016660071	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License