dodine_CONF1016_octanol

Title:	dodine_CONF1016_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401920
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_CONF1016_octanol
N	-1.402638	4.059262	0.185848
N	-1.944973	3.486911	2.426540
N	-1.806868	5.684060	1.759492
C	-1.161380	-2.930397	0.304983
C	0.251610	-2.723986	0.845801
C	-1.653150	-1.866833	-0.674227
C	1.334729	-2.694990	-0.226545
C	-1.714135	-0.458554	-0.094177
C	2.739419	-2.622980	0.362878
C	-2.324968	0.547578	-1.064521
C	3.853176	-2.489999	-0.671816
C	-2.511870	1.949827	-0.493321
C	4.011691	-3.697522	-1.588321
C	-1.204766	2.676783	-0.175068
C	5.179989	-3.549872	-2.551957
C	-1.702823	4.358812	1.391872
H	-1.857801	-2.982665	1.148383
H	-1.211183	-3.908635	-0.184197
H	0.472244	-3.533918	1.548904
H	0.298810	-1.802235	1.434546
H	-2.653557	-2.150740	-1.016929
H	-1.025012	-1.862675	-1.570961
H	1.183446	-1.835816	-0.888661
H	1.235766	-3.584774	-0.856953
H	-2.304254	-0.472730	0.830013
H	-0.709707	-0.133930	0.192632
H	2.789941	-1.768797	1.046145
H	2.921569	-3.510956	0.978485
H	-1.706969	0.602281	-1.967826
H	-3.299803	0.172023	-1.391582
H	4.800984	-2.319761	-0.150577
H	3.679625	-1.594314	-1.278724
H	-3.135218	1.894691	0.405361
H	-3.068395	2.557483	-1.212795
H	3.093758	-3.859260	-2.159820
H	4.151898	-4.596337	-0.978977
H	-0.639996	2.110878	0.581114
H	-0.578208	2.650380	-1.072474
H	5.053032	-2.679937	-3.199601
H	6.123911	-3.424449	-2.017353
H	5.282441	-4.424677	-3.196174
H	-1.763849	3.833157	3.355997
H	-1.631481	2.538081	2.302237
H	-2.497982	5.893579	2.464002
H	-1.861958	6.312240	0.973532

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	1.278411
N1	C14	1.442450
N2	H42	1.008257
N2	H43	1.006979
N2	C16	1.374549
N3	H44	1.008896
N3	C16	1.379222
N3	H45	1.007660
C4	H18	1.094864
C4	H17	1.095015
C4	C6	1.527042
C4	C5	1.526968
C5	H19	1.094999
C5	C7	1.524439
C5	H20	1.094748
C6	H22	1.094855
C6	H21	1.094926
C6	C8	1.524279
C7	H24	1.094954
C7	H23	1.095200
C7	C9	1.525044
C8	H25	1.096617
C8	C10	1.525446
C8	H26	1.093854
C9	H27	1.095005
C9	C11	1.526018
C9	H28	1.095743
C10	C12	1.525616
C10	H29	1.095844
C10	H30	1.094675
C11	H32	1.095769
C11	H31	1.094994
C11	C13	1.524211
C12	H34	1.093896
C12	C14	1.529141
C12	H33	1.095095
C13	H36	1.094909
C13	C15	1.521616
C13	H35	1.093330
C14	H38	1.094810
C14	H37	1.100466
C15	H39	1.091947
C15	H40	1.092026
C15	H41	1.091236

Solvation input


CPCM Dielectric	-0.02339410Eh
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	-677.22946550	Eh
Nuclear Repulsion	1093.24794166	Eh
Electronic Energy	-1770.47740717	Eh
One Electron Energy	-3084.44401493	Eh
Two Electron Energy	1313.96660776	Eh
Potential Energy	-1351.01204434	Eh
Kinetic Energy	673.78257883	Eh
Virial Ratio	2.00511573
Dispersion correction	-0.016608274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.39385	-10.80654	-0.41269
y	-20.58603	20.28144	-0.30458
z	-5.45185	6.90700	1.45514
μ [Debye]			3.92172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.2294655	Eh
Final Single Point Energy	-677.24607378
CPCM Dielectric	-0.0233941	Eh
Nuclear Repulsion	1093.24794166	Eh
Dispersion correction	-0.016608274	Eh

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