dodine_CONF137_octanol

Title:	dodine_CONF137_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401881
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_CONF137_octanol
N	-0.921359	3.197367	0.177993
N	1.087160	1.959535	-0.094632
N	1.047304	3.905539	1.128630
C	-1.624773	-2.674855	-0.604072
C	-0.535504	-3.566008	-0.006527
C	-2.519486	-2.019691	0.443206
C	0.612797	-2.813956	0.667187
C	-3.567056	-1.071209	-0.139136
C	1.512187	-2.062088	-0.307843
C	-3.007857	0.158773	-0.853799
C	2.639948	-1.295910	0.371700
C	-2.149826	1.050641	0.033498
C	3.570979	-0.607025	-0.618861
C	-1.653817	2.304477	-0.684567
C	4.642271	0.238872	0.053106
C	0.327027	3.004344	0.373974
H	-2.252555	-3.275108	-1.270514
H	-1.165859	-1.913527	-1.241223
H	-0.118572	-4.203761	-0.792675
H	-0.995165	-4.247204	0.717079
H	-1.911939	-1.487453	1.180625
H	-3.034522	-2.807645	1.002150
H	1.223866	-3.530738	1.224375
H	0.219938	-2.117092	1.414862
H	-4.202460	-1.627119	-0.836503
H	-4.227909	-0.737749	0.667391
H	1.936969	-2.775869	-1.022744
H	0.920255	-1.358450	-0.902032
H	-2.431609	-0.146851	-1.732985
H	-3.847644	0.744453	-1.241779
H	3.222061	-1.977896	1.000821
H	2.211611	-0.548475	1.047810
H	-1.287610	0.490617	0.407349
H	-2.723243	1.352726	0.916019
H	2.983004	0.022251	-1.294563
H	4.045745	-1.361848	-1.253160
H	-1.089597	1.997747	-1.579952
H	-2.522384	2.846356	-1.070664
H	5.264957	-0.361363	0.719778
H	5.303723	0.704629	-0.679269
H	4.201151	1.038871	0.652142
H	2.071189	2.135471	-0.225129
H	0.690782	1.401011	-0.832001
H	1.802878	3.520408	1.673833
H	0.467891	4.532768	1.663056

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	1.441443
N1	C16	1.278333
N2	C16	1.374416
N2	H42	1.008115
N2	H43	1.006369
N3	C16	1.378571
N3	H44	1.008199
N3	H45	1.007346
C4	H18	1.093702
C4	H17	1.094787
C4	C5	1.528961
C4	C6	1.525301
C5	H20	1.094953
C5	H19	1.094801
C5	C7	1.529074
C6	C8	1.528445
C6	H21	1.093699
C6	H22	1.094784
C7	H24	1.094977
C7	H23	1.094368
C7	C9	1.524759
C8	H26	1.094718
C8	H25	1.095032
C8	C10	1.528497
C9	C11	1.523369
C9	H27	1.095904
C9	H28	1.094783
C10	H30	1.094893
C10	H29	1.094731
C10	C12	1.522807
C11	H32	1.095106
C11	H31	1.095333
C11	C13	1.524005
C12	C14	1.527661
C12	H33	1.093987
C12	H34	1.094946
C13	H35	1.094658
C13	H36	1.094301
C13	C15	1.521430
C14	H38	1.094126
C14	H37	1.101881
C15	H40	1.091248
C15	H41	1.092442
C15	H39	1.092003

Solvation input


CPCM Dielectric	-0.02361245Eh
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	-677.22936693	Eh
Nuclear Repulsion	1177.43549348	Eh
Electronic Energy	-1854.66486040	Eh
One Electron Energy	-3252.36032064	Eh
Two Electron Energy	1397.69546024	Eh
Potential Energy	-1351.01131823	Eh
Kinetic Energy	673.78195130	Eh
Virial Ratio	2.00511652
Dispersion correction	-0.020065835	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.38047	-3.08413	1.29634
y	-12.88919	12.08842	-0.80077
z	-1.57632	1.47782	-0.09850
μ [Debye]			3.88107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22936693	Eh
Final Single Point Energy	-677.24943276
CPCM Dielectric	-0.02361245	Eh
Nuclear Repulsion	1177.43549348	Eh
Dispersion correction	-0.020065835	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License