dodine_CONF703_octanol

Title:	dodine_CONF703_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401768
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_CONF703_octanol
N	-3.877814	3.753774	1.482754
N	-2.345052	5.428650	0.786027
N	-3.778990	5.787525	2.548237
C	1.127525	-1.373354	-1.009393
C	1.123717	-2.340839	0.170182
C	-0.198773	-0.647344	-1.226535
C	2.462402	-3.031580	0.420778
C	-0.563649	0.340186	-0.124091
C	2.913539	-3.965632	-0.696635
C	-1.851862	1.104269	-0.404356
C	4.207925	-4.699489	-0.364305
C	-2.203079	2.098984	0.693865
C	4.659427	-5.693903	-1.430297
C	-3.485254	2.878036	0.406753
C	5.047891	-5.052547	-2.755070
C	-3.345220	4.912754	1.574733
H	1.379077	-1.915596	-1.925138
H	1.924777	-0.633965	-0.869783
H	0.349017	-3.099795	0.011360
H	0.837634	-1.806878	1.080774
H	-1.002011	-1.384349	-1.337654
H	-0.152384	-0.108009	-2.178162
H	2.391660	-3.604606	1.351100
H	3.233949	-2.272863	0.594014
H	-0.662537	-0.181360	0.832742
H	0.258173	1.053979	0.002667
H	2.123675	-4.700278	-0.892534
H	3.038646	-3.399385	-1.623449
H	-1.759001	1.632605	-1.359952
H	-2.676734	0.394109	-0.529213
H	4.078244	-5.232636	0.583222
H	5.006392	-3.968855	-0.192054
H	-1.370023	2.796402	0.829023
H	-2.319159	1.570990	1.645697
H	3.866211	-6.429270	-1.599203
H	5.514436	-6.257464	-1.046364
H	-3.375739	3.395418	-0.560234
H	-4.293104	2.156876	0.249609
H	5.419732	-5.798761	-3.459363
H	4.205677	-4.551241	-3.234076
H	5.837999	-4.310706	-2.619167
H	-2.314253	6.432841	0.700559
H	-2.177689	4.965069	-0.092436
H	-3.077262	6.400768	2.934909
H	-4.332054	5.344667	3.264881

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	1.278808
N1	C14	1.441804
N2	H42	1.008292
N2	H43	1.007281
N2	C16	1.374242
N3	C16	1.378800
N3	H45	1.007761
N3	H44	1.008962
C4	C5	1.525595
C4	H17	1.093569
C4	H18	1.096265
C4	C6	1.527517
C5	C7	1.527088
C5	H20	1.093680
C5	H19	1.096083
C6	H21	1.095771
C6	H22	1.094819
C6	C8	1.524379
C7	C9	1.524660
C7	H24	1.095877
C7	H23	1.094926
C8	H26	1.095883
C8	C10	1.523766
C8	H25	1.094220
C9	H28	1.093285
C9	C11	1.524606
C9	H27	1.096342
C10	C12	1.522794
C10	H29	1.095868
C10	H30	1.095596
C11	C13	1.526123
C11	H32	1.095922
C11	H31	1.094929
C12	H33	1.094825
C12	H34	1.094640
C12	C14	1.527524
C13	H36	1.093639
C13	C15	1.522257
C13	H35	1.094754
C14	H37	1.102153
C14	H38	1.094252
C15	H41	1.092277
C15	H39	1.091389
C15	H40	1.090907

Solvation input


CPCM Dielectric	-0.02345440Eh
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	-677.23041143	Eh
Nuclear Repulsion	1047.64622085	Eh
Electronic Energy	-1724.87663228	Eh
One Electron Energy	-2993.39811152	Eh
Two Electron Energy	1268.52147925	Eh
Potential Energy	-1351.01655842	Eh
Kinetic Energy	673.78614699	Eh
Virial Ratio	2.00511181
Dispersion correction	-0.015611043	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.80106	-17.82229	0.97877
y	-21.99636	23.09337	1.09701
z	-8.94475	8.60379	-0.34096
μ [Debye]			3.83609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.23041143	Eh
Final Single Point Energy	-677.24602247
CPCM Dielectric	-0.0234544	Eh
Nuclear Repulsion	1047.64622085	Eh
Dispersion correction	-0.015611043	Eh

Report data

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