Se_17_P_1_17_O_P_1_17_O_sp_orca

Title:	Se_17_P_1_17_O_P_1_17_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487866
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C8H20N2OSe
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

32
Se_17_P_1_17_O_P_1_17_O_sp_orca
N	0.976910	0.668481	0.443273
C	2.408821	0.853929	0.177847
C	3.272693	-0.160889	0.933002
C	2.748057	2.269015	0.648145
C	2.677065	0.752727	-1.323477
Se	0.055193	-0.704609	-0.344184
N	-1.421305	-0.336857	0.703389
C	-2.579778	0.351878	0.118110
C	-2.137113	1.689226	-0.470613
C	-3.538691	0.613654	1.280111
C	-3.286094	-0.486990	-0.951771
O	0.538446	-2.132500	0.239343
H	0.765590	0.688569	1.438439
H	3.117804	-0.075951	2.010674
H	4.333772	0.007782	0.740601
H	3.030954	-1.183422	0.645474
H	2.540673	2.391165	1.713397
H	3.806533	2.484276	0.494737
H	2.162417	3.010806	0.104919
H	3.701756	1.059296	-1.534675
H	2.573219	-0.266974	-1.701228
H	2.009209	1.403343	-1.890088
H	-1.688542	-1.217656	1.137782
H	-1.506294	1.569910	-1.353806
H	-3.009899	2.265821	-0.779384
H	-1.577397	2.272480	0.259327
H	-4.429719	1.140059	0.935064
H	-3.869136	-0.318638	1.743615
H	-3.057862	1.220311	2.047034
H	-3.591534	-1.456517	-0.553050
H	-2.640576	-0.668796	-1.813373
H	-4.182174	0.016371	-1.318126

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	H13	1.017553
N1	C2	1.468064
N1	Se6	1.831673
C2	C5	1.528454
C2	C4	1.529291
C2	C3	1.531793
C3	H15	1.091493
C3	H14	1.092054
C3	H16	1.089350
C4	H18	1.090982
C4	H17	1.092104
C4	H19	1.090102
C5	H20	1.090221
C5	H22	1.091046
C5	H21	1.092369
Se6	O12	1.616450
Se6	N7	1.847349
N7	C8	1.469342
N7	H23	1.017801
C8	C9	1.526777
C8	C10	1.529146
C8	C11	1.532066
C9	H26	1.089165
C9	H24	1.091879
C9	H25	1.090668
C10	H29	1.089679
C10	H27	1.090913
C10	H28	1.092336
C11	H31	1.091836
C11	H32	1.091122
C11	H30	1.091904

Total SCF energy

	Value	Units
Total Energy	-2900.91258045	Eh
Nuclear Repulsion	1224.74915277	Eh
Electronic Energy	-4125.66173322	Eh
One Electron Energy	-6458.42999443	Eh
Two Electron Energy	2332.76826120	Eh
Potential Energy	-5798.83111767	Eh
Kinetic Energy	2897.91853722	Eh
Virial Ratio	2.00103317
MP2 Energy	-2902.28562649	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98004	1.43207	-0.54797
y	20.67428	-19.41021	1.26407
z	5.73403	-5.93822	-0.20418
μ [Debye]			3.54015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2900.91258045	Eh
Dispersion correction	-0.02281968	Eh
Final Single Point Energy	-2902.30844617	Eh
Nuclear Repulsion	1224.74915277	Eh
MP2 Energy	-2902.28562649	Eh

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