dodine_CONF1012_octanol

Title:	dodine_CONF1012_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401922
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_CONF1012_octanol
N	-1.534001	3.265815	0.185162
N	-0.187230	4.793478	1.390538
N	-2.386009	5.277370	0.902383
C	-1.187718	-2.703522	0.682824
C	-0.389827	-3.955054	0.321591
C	-1.877375	-2.047427	-0.507146
C	0.758893	-3.733887	-0.660311
C	-2.777467	-0.872878	-0.130223
C	1.807524	-2.740948	-0.173688
C	-2.070045	0.318647	0.511528
C	3.008125	-2.634145	-1.104783
C	-0.995177	0.951194	-0.364234
C	4.056964	-1.639687	-0.623140
C	-0.482844	2.278783	0.180467
C	5.251258	-1.536596	-1.559380
C	-1.350331	4.371837	0.797343
H	-0.534339	-1.982188	1.182408
H	-1.946763	-2.976464	1.423685
H	-1.072349	-4.703578	-0.094273
H	0.012918	-4.394507	1.240057
H	-2.483943	-2.800338	-1.021987
H	-1.132930	-1.719079	-1.238611
H	0.368801	-3.405466	-1.628925
H	1.242296	-4.698166	-0.848599
H	-3.296966	-0.525239	-1.029234
H	-3.559506	-1.229093	0.548555
H	1.357436	-1.749025	-0.059395
H	2.148954	-3.034718	0.825672
H	-2.821421	1.076760	0.747782
H	-1.629337	0.027611	1.470991
H	2.667069	-2.344174	-2.104993
H	3.470142	-3.621257	-1.217710
H	-1.388467	1.112075	-1.373739
H	-0.144982	0.270430	-0.470078
H	4.400383	-1.929941	0.374851
H	3.595895	-0.653474	-0.509234
H	-0.063338	2.096084	1.183540
H	0.366854	2.601091	-0.437973
H	5.758234	-2.497992	-1.664945
H	4.947353	-1.216107	-2.558030
H	5.986782	-0.817538	-1.195139
H	-0.272671	5.473824	2.129163
H	0.508549	4.091596	1.582862
H	-2.125216	6.251912	0.882595
H	-3.151709	5.076686	0.278696

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	1.441938
N1	C16	1.277413
N2	H42	1.007838
N2	H43	1.006844
N2	C16	1.372030
N3	H44	1.009028
N3	C16	1.379729
N3	H45	1.007748
C4	H17	1.093989
C4	C5	1.527564
C4	H18	1.095227
C4	C6	1.523849
C5	H19	1.095019
C5	C7	1.527286
C5	H20	1.094944
C6	H21	1.095382
C6	H22	1.094099
C6	C8	1.527024
C7	H24	1.094973
C7	C9	1.523928
C7	H23	1.094644
C8	H25	1.094967
C8	H26	1.095086
C8	C10	1.527096
C9	H27	1.095241
C9	H28	1.096173
C9	C11	1.523085
C10	H30	1.095214
C10	H29	1.093214
C10	C12	1.523948
C11	H32	1.095720
C11	H31	1.095820
C11	C13	1.523480
C12	H33	1.095290
C12	C14	1.523705
C12	H34	1.094292
C13	H36	1.094612
C13	C15	1.521023
C13	H35	1.094610
C14	H38	1.099244
C14	H37	1.102506
C15	H40	1.091958
C15	H41	1.091197
C15	H39	1.091994

Solvation input


CPCM Dielectric	-0.02248271Eh
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	-677.23055869	Eh
Nuclear Repulsion	1114.34037389	Eh
Electronic Energy	-1791.57093258	Eh
One Electron Energy	-3127.17786781	Eh
Two Electron Energy	1335.60693523	Eh
Potential Energy	-1351.01905289	Eh
Kinetic Energy	673.78849420	Eh
Virial Ratio	2.00510852
Dispersion correction	-0.017086738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.63200	-9.85441	0.77759
y	-17.13569	18.27020	1.13452
z	-3.28957	4.08198	0.79241
μ [Debye]			4.03473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23055869	Eh
Final Single Point Energy	-677.24764543
CPCM Dielectric	-0.02248271	Eh
Nuclear Repulsion	1114.34037389	Eh
Dispersion correction	-0.017086738	Eh

Report data

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