dodine_CONF1012_water

Title:	dodine_CONF1012_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/401722
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_water
N	-1.558472	3.278215	0.177685
N	-0.166867	4.765729	1.382557
N	-2.350051	5.316335	0.899455
C	-1.180145	-2.705626	0.684898
C	-0.378082	-3.954234	0.325550
C	-1.870517	-2.056418	-0.507862
C	0.764518	-3.728197	-0.661594
C	-2.788256	-0.896289	-0.132224
C	1.805161	-2.724006	-0.181886
C	-2.098143	0.302637	0.513804
C	3.010512	-2.625557	-1.106831
C	-1.027855	0.947257	-0.358790
C	4.058297	-1.631030	-0.624586
C	-0.520192	2.275037	0.185809
C	5.256338	-1.534871	-1.556178
C	-1.342126	4.380810	0.791669
H	-0.529680	-1.979605	1.181568
H	-1.938720	-2.979098	1.425736
H	-1.058765	-4.706640	-0.085652
H	0.031653	-4.388308	1.243146
H	-2.462954	-2.816216	-1.028477
H	-1.125000	-1.716048	-1.232644
H	0.368585	-3.406515	-1.630004
H	1.256133	-4.688635	-0.847046
H	-3.309362	-0.553388	-1.031829
H	-3.566321	-1.265045	0.544045
H	1.350072	-1.732515	-0.083026
H	2.142132	-3.003713	0.822896
H	-2.861389	1.047545	0.751179
H	-1.654678	0.015220	1.472888
H	2.676060	-2.341187	-2.110674
H	3.471049	-3.614206	-1.210531
H	-1.418236	1.100571	-1.370716
H	-0.172855	0.271378	-0.460668
H	4.396049	-1.918639	0.375831
H	3.598282	-0.643978	-0.516427
H	-0.115810	2.092226	1.194152
H	0.340980	2.586796	-0.420774
H	5.759167	-2.498703	-1.656270
H	4.956239	-1.217330	-2.556582
H	5.992660	-0.817339	-1.191649
H	-0.233339	5.453985	2.115871
H	0.503263	4.040601	1.580175
H	-2.049096	6.279738	0.907388
H	-3.107856	5.161928	0.253453

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	1.443765
N1	C16	1.280429
N2	H42	1.007901
N2	H43	1.006945
N2	C16	1.370600
N3	H44	1.009347
N3	C16	1.379398
N3	H45	1.007685
C4	H17	1.094026
C4	C5	1.526911
C4	H18	1.095018
C4	C6	1.523404
C5	H19	1.094775
C5	C7	1.526788
C5	H20	1.094662
C6	H21	1.095132
C6	H22	1.094055
C6	C8	1.526187
C7	H24	1.094769
C7	C9	1.523633
C7	H23	1.094559
C8	H25	1.094724
C8	H26	1.094854
C8	C10	1.526772
C9	H27	1.095415
C9	H28	1.096071
C9	C11	1.522526
C10	H30	1.095040
C10	H29	1.092602
C10	C12	1.523966
C11	H32	1.095571
C11	H31	1.095639
C11	C13	1.522990
C12	H33	1.095398
C12	C14	1.522271
C12	H34	1.094631
C13	H36	1.094342
C13	C15	1.520662
C13	H35	1.094363
C14	H38	1.098523
C14	H37	1.101681
C15	H40	1.091650
C15	H41	1.090827
C15	H39	1.091709

Solvation input


CPCM Dielectric	-0.02635920Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-677.21956047	Eh
Nuclear Repulsion	1114.26520072	Eh
Electronic Energy	-1791.48476119	Eh
One Electron Energy	-3127.04081850	Eh
Two Electron Energy	1335.55605730	Eh
Potential Energy	-1351.02015469	Eh
Kinetic Energy	673.80059422	Eh
Virial Ratio	2.00507415
Dispersion correction	-0.017053738	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.69356	-9.81133	0.88223
y	-17.17915	18.33844	1.15929
z	-3.24599	4.09057	0.84458
μ [Debye]			4.28020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-677.21956047	Eh
Final Single Point Energy	-677.23661421
CPCM Dielectric	-0.0263592	Eh
Nuclear Repulsion	1114.26520072	Eh
Dispersion correction	-0.017053738	Eh

Report data

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