dodine_CONF1166_octanol

Title:	dodine_CONF1166_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401903
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_CONF1166_octanol
N	-3.789174	3.672545	1.419870
N	-2.484475	5.444461	0.527019
N	-3.409555	5.588101	2.629588
C	0.660234	-1.490301	0.576495
C	0.999981	-2.383694	-0.610915
C	-0.668627	-0.748325	0.456731
C	2.278792	-3.186452	-0.403006
C	-0.721315	0.265181	-0.681651
C	2.617442	-4.083660	-1.588015
C	-2.025989	1.056377	-0.751818
C	3.841434	-4.971149	-1.379855
C	-2.241755	2.011558	0.416066
C	5.157474	-4.213091	-1.249444
C	-3.519917	2.837025	0.274663
C	6.357770	-5.139861	-1.128036
C	-3.245238	4.827999	1.491072
H	1.466807	-0.763957	0.727963
H	0.636461	-2.104709	1.482567
H	1.101118	-1.781123	-1.519114
H	0.166460	-3.071600	-0.794481
H	-0.865694	-0.242729	1.406426
H	-1.479678	-1.474855	0.329597
H	2.176814	-3.802923	0.497590
H	3.104617	-2.495682	-0.204986
H	0.118369	0.963664	-0.584987
H	-0.575025	-0.249254	-1.635737
H	1.753767	-4.721316	-1.803559
H	2.765294	-3.467012	-2.481756
H	-2.039391	1.630247	-1.684393
H	-2.870061	0.360443	-0.815338
H	3.919071	-5.666612	-2.222197
H	3.690769	-5.593178	-0.490221
H	-1.376920	2.679849	0.496649
H	-2.291610	1.460269	1.358830
H	5.126390	-3.551314	-0.379659
H	5.286199	-3.562906	-2.121059
H	-3.485140	3.391691	-0.675882
H	-4.359399	2.143836	0.163853
H	7.289475	-4.579659	-1.034024
H	6.275466	-5.785720	-0.251319
H	6.451495	-5.786763	-2.002888
H	-1.851796	6.162482	0.842629
H	-2.069410	4.855359	-0.175393
H	-3.440880	6.587799	2.493589
H	-4.159450	5.263721	3.220003

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	1.279066
N1	C14	1.442946
N2	H42	1.007694
N2	H43	1.006331
N2	C16	1.374112
N3	C16	1.378758
N3	H44	1.009392
N3	H45	1.008045
C4	H17	1.095937
C4	H18	1.095002
C4	C5	1.524310
C4	C6	1.526677
C5	H19	1.094599
C5	H20	1.096206
C5	C7	1.524140
C6	H22	1.096272
C6	H21	1.093793
C6	C8	1.525085
C7	H24	1.094697
C7	H23	1.096134
C7	C9	1.524438
C8	H25	1.096491
C8	C10	1.527445
C8	H26	1.093766
C9	C11	1.526147
C9	H27	1.094988
C9	H28	1.095850
C10	H29	1.095081
C10	H30	1.095818
C10	C12	1.524099
C11	C13	1.524343
C11	H31	1.095096
C11	H32	1.095933
C12	H33	1.095922
C12	H34	1.093256
C12	C14	1.528100
C13	H36	1.094999
C13	C15	1.521300
C13	H35	1.093362
C14	H37	1.101090
C14	H38	1.094313
C15	H40	1.092035
C15	H39	1.091210
C15	H41	1.092077

Solvation input


CPCM Dielectric	-0.02398969Eh
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	-677.22994929	Eh
Nuclear Repulsion	1048.78260030	Eh
Electronic Energy	-1726.01254959	Eh
One Electron Energy	-2995.66199161	Eh
Two Electron Energy	1269.64944203	Eh
Potential Energy	-1351.01037983	Eh
Kinetic Energy	673.78043054	Eh
Virial Ratio	2.00511965
Dispersion correction	-0.015600229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.26738	-18.42600	0.84139
y	-21.66245	22.89213	1.22968
z	-7.48995	7.00617	-0.48377
μ [Debye]			3.98185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22994929	Eh
Final Single Point Energy	-677.24554952
CPCM Dielectric	-0.02398969	Eh
Nuclear Repulsion	1048.7826003	Eh
Dispersion correction	-0.015600229	Eh

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