dodine_CONF846_octanol

Title:	dodine_CONF846_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401753
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_CONF846_octanol
N	-1.822651	3.658689	-0.388008
N	-0.829516	2.948731	1.658276
N	0.345931	4.199549	0.135543
C	-0.677271	-1.786091	-0.103784
C	-0.022094	-3.018073	0.511227
C	-2.200214	-1.869523	-0.095391
C	1.501171	-2.950940	0.592754
C	-2.903809	-0.684691	-0.752767
C	2.194930	-2.924456	-0.765602
C	-2.630634	0.654229	-0.076692
C	3.714197	-3.057379	-0.692640
C	-3.436712	1.800752	-0.672504
C	4.420586	-1.892412	-0.008325
C	-3.134351	3.165835	-0.054748
C	5.935592	-2.037615	-0.028289
C	-0.852924	3.586766	0.440841
H	-0.334651	-1.648630	-1.134480
H	-0.346826	-0.899786	0.447299
H	-0.315419	-3.909232	-0.054867
H	-0.421466	-3.158690	1.521038
H	-2.550588	-1.969797	0.937876
H	-2.505785	-2.788258	-0.606705
H	1.861010	-3.821004	1.152341
H	1.787996	-2.074310	1.182028
H	-2.608143	-0.624536	-1.805924
H	-3.982509	-0.872779	-0.752919
H	1.800415	-3.744318	-1.375224
H	1.943252	-2.003655	-1.301107
H	-2.857464	0.570175	0.993123
H	-1.565955	0.886789	-0.146940
H	4.107746	-3.156287	-1.709628
H	3.972461	-3.990028	-0.178444
H	-4.505014	1.595246	-0.549518
H	-3.255912	1.855789	-1.750947
H	4.082635	-1.802417	1.027615
H	4.136828	-0.957930	-0.503255
H	-3.866780	3.877520	-0.448847
H	-3.342490	3.115528	1.025562
H	6.427436	-1.195699	0.461405
H	6.254079	-2.946610	0.486190
H	6.315805	-2.090323	-1.050612
H	-0.213731	3.333947	2.357108
H	-1.711611	2.647548	2.036089
H	1.175228	3.722767	0.456363
H	0.417054	4.479617	-0.829715

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	1.440321
N1	C16	1.277707
N2	C16	1.374694
N2	H43	1.005756
N2	H42	1.007943
N3	H44	1.008950
N3	H45	1.007581
N3	C16	1.380566
C4	H17	1.094814
C4	C6	1.525250
C4	H18	1.094725
C4	C5	1.524885
C5	C7	1.526922
C5	H19	1.095749
C5	H20	1.094984
C6	H21	1.095654
C6	H22	1.094938
C6	C8	1.526767
C7	H24	1.094528
C7	H23	1.095278
C7	C9	1.525495
C8	H25	1.095526
C8	H26	1.094975
C8	C10	1.524601
C9	C11	1.526815
C9	H27	1.095196
C9	H28	1.094524
C10	H30	1.092044
C10	H29	1.096823
C10	C12	1.522915
C11	H32	1.095870
C11	H31	1.094956
C11	C13	1.524605
C12	C14	1.528560
C12	H34	1.094878
C12	H33	1.094818
C13	H36	1.094866
C13	C15	1.522079
C13	H35	1.093381
C14	H38	1.101328
C14	H37	1.094651
C15	H39	1.091116
C15	H40	1.091968
C15	H41	1.092009

Solvation input


CPCM Dielectric	-0.02238707Eh
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	-677.22893088	Eh
Nuclear Repulsion	1109.67669409	Eh
Electronic Energy	-1786.90562498	Eh
One Electron Energy	-3117.43289155	Eh
Two Electron Energy	1330.52726657	Eh
Potential Energy	-1351.01193367	Eh
Kinetic Energy	673.78300279	Eh
Virial Ratio	2.00511430
Dispersion correction	-0.016727934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.20165	-8.55927	0.64239
y	-16.58874	16.17556	-0.41318
z	0.00926	1.22674	1.23600
μ [Debye]			3.69312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.22893088	Eh
Final Single Point Energy	-677.24565882
CPCM Dielectric	-0.02238707	Eh
Nuclear Repulsion	1109.67669409	Eh
Dispersion correction	-0.016727934	Eh

Report data

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