Se_18_R_1_18_R_1_18_sp_orca

Title:	Se_18_R_1_18_R_1_18_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487881
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

43
Se_18_R_1_18_R_1_18_sp_orca
N	1.482023	-0.516661	-0.632631
C	2.950851	-0.233324	-0.876512
C	3.720038	-1.071073	0.145433
C	3.242478	1.247908	-0.714562
C	3.217027	-0.706679	-2.304849
Se	0.395891	0.653065	-0.013377
N	-1.134279	-0.027287	0.379942
C	-1.416709	-1.546243	0.359904
C	-2.765973	-1.926479	0.971695
C	-1.427650	-1.994646	-1.108687
C	-0.367002	-2.249969	1.232304
C	-2.195921	1.098019	0.617408
C	-3.196455	1.027948	-0.536961
C	-1.545733	2.485857	0.594770
C	-2.829962	0.916137	1.998298
H	1.199274	-1.480642	-0.801893
H	3.507406	-0.762871	1.169106
H	4.787696	-0.933782	-0.026835
H	3.516091	-2.137761	0.044759
H	4.297667	1.410097	-0.932644
H	2.693286	1.877342	-1.420171
H	3.100199	1.613823	0.307032
H	4.277346	-0.573987	-2.519502
H	2.998208	-1.767292	-2.437264
H	2.654414	-0.132887	-3.040187
H	-2.800367	-1.782799	2.047751
H	-2.877031	-2.996985	0.799087
H	-3.626709	-1.458784	0.507312
H	-2.293352	-1.593622	-1.633398
H	-1.503241	-3.081330	-1.139374
H	-0.550971	-1.724592	-1.697557
H	-0.642048	-3.301871	1.299113
H	-0.379302	-1.855479	2.247990
H	0.662815	-2.244638	0.884632
H	-3.743719	0.093674	-0.596628
H	-3.935859	1.813594	-0.378023
H	-2.721390	1.217846	-1.499554
H	-2.346039	3.203818	0.774060
H	-0.824838	2.663891	1.398745
H	-1.128407	2.791647	-0.370547
H	-3.572091	0.129736	2.043966
H	-3.350032	1.840796	2.245945
H	-2.084043	0.754883	2.776372

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	C2	1.515656
N1	Se6	1.712138
N1	H16	1.018752
C2	C4	1.518329
C2	C5	1.528091
C2	C3	1.529001
C3	H17	1.090003
C3	H18	1.090146
C3	H19	1.090666
C4	H22	1.094437
C4	H20	1.089628
C4	H21	1.093473
C5	H23	1.089936
C5	H25	1.089262
C5	H24	1.091016
Se6	N7	1.720174
N7	C8	1.545120
N7	C12	1.565180
C8	C10	1.535560
C8	C9	1.529504
C8	C11	1.535642
C9	H26	1.086151
C9	H28	1.084093
C9	H27	1.090005
C10	H30	1.089742
C10	H29	1.088844
C10	H31	1.090075
C11	H34	1.086935
C11	H33	1.089675
C11	H32	1.089317
C12	C15	1.530342
C12	C14	1.532759
C12	C13	1.529231
C13	H37	1.090107
C13	H36	1.090513
C13	H35	1.084401
C14	H39	1.094423
C14	H40	1.095219
C14	H38	1.090001
C15	H41	1.082251
C15	H42	1.089402
C15	H43	1.089861

Total SCF energy

	Value	Units
Total Energy	-2981.92262174	Eh
Nuclear Repulsion	1667.04411867	Eh
Electronic Energy	-4648.96674040	Eh
One Electron Energy	-7400.61822139	Eh
Two Electron Energy	2751.65148099	Eh
Potential Energy	-5960.55991625	Eh
Kinetic Energy	2978.63729451	Eh
Virial Ratio	2.00110296
MP2 Energy	-2983.54288972	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-8.46610	8.54453	0.07843
y	-14.61896	14.37109	-0.24788
z	0.18528	-0.29619	-0.11090
μ [Debye]			0.71845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2981.92262174	Eh
Dispersion correction	-0.03319865	Eh
Final Single Point Energy	-2983.57608837	Eh
Nuclear Repulsion	1667.04411867	Eh
MP2 Energy	-2983.54288972	Eh

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