dodine_CONF870_octanol

Title:	dodine_CONF870_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401749
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_CONF870_octanol
N	-3.551325	3.393262	1.327287
N	-1.344081	3.932280	0.611339
N	-3.142636	5.244554	0.036359
C	0.864327	-0.307697	-1.048417
C	0.997580	-1.761058	-0.608281
C	-0.574652	0.168628	-1.229919
C	2.445738	-2.225655	-0.514755
C	-1.390939	0.204845	0.056705
C	2.576665	-3.679200	-0.074380
C	-2.811980	0.718606	-0.152808
C	4.014640	-4.165321	0.086446
C	-3.589663	0.931491	1.143373
C	4.813924	-4.211752	-1.211418
C	-3.163320	2.155739	1.955348
C	6.211945	-4.780286	-1.019101
C	-2.704750	4.118848	0.704388
H	1.401710	-0.175381	-1.993177
H	1.369927	0.339576	-0.322658
H	0.456787	-2.401827	-1.314292
H	0.513746	-1.906261	0.362778
H	-1.077797	-0.468483	-1.966092
H	-0.562411	1.174800	-1.662178
H	2.987605	-1.585273	0.190861
H	2.929097	-2.081317	-1.486225
H	-1.442195	-0.793430	0.502010
H	-0.862743	0.826493	0.788842
H	2.052407	-3.806776	0.878367
H	2.056333	-4.324315	-0.791385
H	-2.790429	1.650498	-0.727080
H	-3.351260	0.002335	-0.780420
H	4.001257	-5.168245	0.525773
H	4.534839	-3.527798	0.810455
H	-3.492222	0.040870	1.773364
H	-4.655746	1.029645	0.919052
H	4.890880	-3.209584	-1.641847
H	4.272135	-4.816159	-1.946273
H	-3.671578	2.100499	2.923323
H	-2.094547	2.078346	2.200733
H	6.177545	-5.800827	-0.631811
H	6.768596	-4.804887	-1.957317
H	6.790567	-4.182058	-0.311901
H	-0.894435	4.343404	-0.191682
H	-0.998137	3.007963	0.807159
H	-2.498754	6.020942	0.008501
H	-4.071625	5.530481	0.302819

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	1.277172
N1	C14	1.440997
N2	C16	1.376549
N2	H42	1.007992
N2	H43	1.006173
N3	C16	1.380297
N3	H44	1.009028
N3	H45	1.007857
C4	C5	1.524380
C4	H17	1.094924
C4	H18	1.096047
C4	C6	1.526594
C5	C7	1.523732
C5	H20	1.094593
C5	H19	1.096127
C6	H22	1.095162
C6	C8	1.524151
C6	H21	1.095909
C7	H23	1.096176
C7	H24	1.094634
C7	C9	1.524423
C8	H26	1.096112
C8	H25	1.094293
C8	C10	1.525517
C9	H27	1.094920
C9	C11	1.526418
C9	H28	1.095908
C10	H29	1.094840
C10	H30	1.094424
C10	C12	1.526498
C11	H32	1.096007
C11	H31	1.095009
C11	C13	1.524946
C12	H33	1.095258
C12	H34	1.093841
C12	C14	1.529658
C13	C15	1.521407
C13	H36	1.094922
C13	H35	1.093404
C14	H38	1.099309
C14	H37	1.094693
C15	H39	1.092099
C15	H40	1.091199
C15	H41	1.092159

Solvation input


CPCM Dielectric	-0.02333667Eh
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	-677.22881434	Eh
Nuclear Repulsion	1085.88076195	Eh
Electronic Energy	-1763.10957629	Eh
One Electron Energy	-3069.48308271	Eh
Two Electron Energy	1306.37350642	Eh
Potential Energy	-1351.00460516	Eh
Kinetic Energy	673.77579082	Eh
Virial Ratio	2.00512489
Dispersion correction	-0.017101151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.69724	-16.38956	1.30768
y	-19.64803	20.03374	0.38571
z	-4.41748	3.89184	-0.52564
μ [Debye]			3.71406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22881434	Eh
Final Single Point Energy	-677.24591549
CPCM Dielectric	-0.02333667	Eh
Nuclear Repulsion	1085.88076195	Eh
Dispersion correction	-0.017101151	Eh

Report data

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