Se_25_P_1_25_O_P_1_25_O_sp_orca

Title:	Se_25_P_1_25_O_P_1_25_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487974
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16N2OSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Se_25_P_1_25_O_P_1_25_O_sp_orca
N	1.523380	-1.373310	0.799938
C	2.170113	-0.663992	-0.228293
C	3.084730	0.333230	0.107344
C	3.705340	1.073417	-0.886997
C	3.443519	0.811396	-2.224193
C	2.550740	-0.196159	-2.560193
C	1.906053	-0.922085	-1.571671
Se	0.287553	-0.436285	1.799033
N	-0.936243	0.030086	0.485245
C	-1.131797	1.419657	0.279129
C	-0.100678	2.247992	-0.150851
C	-0.329786	3.605799	-0.328416
C	-1.587551	4.139259	-0.097888
C	-2.620858	3.310619	0.320338
C	-2.393783	1.959001	0.515783
C	-1.384124	-0.894837	-0.473979
C	-1.516890	-0.513560	-1.811356
C	-1.915906	-1.434521	-2.764468
C	-2.170341	-2.753274	-2.414881
C	-2.046694	-3.130746	-1.087540
C	-1.676393	-2.213320	-0.115747
O	-0.386247	-1.618610	2.650251
H	1.152912	-2.278229	0.521934
H	3.320211	0.514150	1.148688
H	4.410524	1.847377	-0.613758
H	3.936503	1.383712	-2.998417
H	2.339870	-0.411381	-3.599354
H	1.183946	-1.682908	-1.841169
H	0.876007	1.831838	-0.366216
H	0.478710	4.242872	-0.661665
H	-1.764601	5.196445	-0.244378
H	-3.604627	3.721418	0.504788
H	-3.189783	1.307770	0.852299
H	-1.297585	0.503277	-2.108145
H	-2.016810	-1.117147	-3.794227
H	-2.474018	-3.471689	-3.164052
H	-2.263405	-4.148589	-0.790185
H	-1.639572	-2.518653	0.919866

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	C2	1.406647
N1	Se8	1.844851
N1	H23	1.016568
C2	C3	1.394141
C2	C7	1.393199
C3	H24	1.082858
C3	C4	1.386271
C4	H25	1.082108
C4	C5	1.387551
C5	H26	1.081666
C5	C6	1.387486
C6	H27	1.081962
C6	C7	1.385556
C7	H28	1.083014
Se8	O22	1.605139
Se8	N9	1.855052
N9	C10	1.418320
N9	C16	1.405770
C10	C15	1.392661
C10	C11	1.390765
C11	H29	1.083273
C11	C12	1.388402
C12	H30	1.081935
C12	C13	1.385531
C13	C14	1.388985
C13	H31	1.081873
C14	C15	1.384425
C14	H32	1.081933
C15	H33	1.082109
C16	C17	1.396988
C16	C21	1.397193
C17	H34	1.081728
C17	C18	1.384126
C18	H35	1.082271
C18	C19	1.387825
C19	C20	1.385499
C19	H36	1.081479
C20	C21	1.386786
C20	H37	1.082307
C21	H38	1.080314

Total SCF energy

	Value	Units
Total Energy	-3278.52075943	Eh
Nuclear Repulsion	2325.03999906	Eh
Electronic Energy	-5603.56075848	Eh
One Electron Energy	-9160.19114753	Eh
Two Electron Energy	3556.63038905	Eh
Potential Energy	-6553.13300902	Eh
Kinetic Energy	3274.61224959	Eh
Virial Ratio	2.00119358
MP2 Energy	-3280.63005712	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47825	3.83111	0.35286
y	9.07293	-7.97709	1.09584
z	-33.69131	32.28899	-1.40232
μ [Debye]			4.61171

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3278.52075943	Eh
Dispersion correction	-0.0400647	Eh
Final Single Point Energy	-3280.67012182	Eh
Nuclear Repulsion	2325.03999906	Eh
MP2 Energy	-3280.63005712	Eh

Report data

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