Se_22_P_1_22_O_P_1_22_O_sp_orca

Title:	Se_22_P_1_22_O_P_1_22_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487938
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_22_P_1_22_O_P_1_22_O_sp_orca
C	1.483394	1.783189	2.277320
C	1.574217	1.337182	0.826763
N	1.255736	-0.076868	0.681503
C	2.322389	-1.025373	0.964100
C	3.462122	-1.065991	-0.046794
Se	0.125442	-0.570900	-0.656510
N	-1.294896	0.391316	0.059094
C	-2.238545	0.905389	-0.923662
C	-3.243696	-0.096600	-1.481957
C	-1.858870	-0.201119	1.263156
C	-2.622310	0.819096	2.094105
O	0.462230	0.272956	-1.989329
H	2.165482	1.229661	2.923835
H	1.735708	2.840427	2.367963
H	0.471959	1.641887	2.657363
H	2.568667	1.556538	0.424633
H	0.875229	1.923259	0.229625
H	1.884438	-2.023172	1.061411
H	2.717902	-0.788497	1.955677
H	4.223472	-1.779476	0.270868
H	3.114292	-1.368401	-1.035182
H	3.947641	-0.096503	-0.154016
H	-1.663991	1.343184	-1.738957
H	-2.771713	1.738950	-0.458979
H	-2.747570	-0.916861	-2.003897
H	-3.898263	0.393201	-2.203507
H	-3.881707	-0.528256	-0.709645
H	-2.514634	-1.057719	1.054659
H	-1.032373	-0.579839	1.868222
H	-3.532492	1.159493	1.600227
H	-2.917533	0.377627	3.046143
H	-2.002876	1.691993	2.299874

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H14	1.090702
C1	H15	1.089679
C1	H13	1.090697
C1	C2	1.520292
C2	N3	1.456732
C2	H16	1.094877
C2	H17	1.090250
N3	C4	1.455085
N3	Se6	1.819866
C4	H19	1.093511
C4	H18	1.094017
C4	C5	1.523991
C5	H20	1.090699
C5	H22	1.089556
C5	H21	1.090572
Se6	O12	1.613049
Se6	N7	1.858846
N7	C8	1.456212
N7	C10	1.455614
C8	H24	1.093171
C8	H23	1.089258
C8	C9	1.525124
C9	H25	1.091508
C9	H27	1.090803
C9	H26	1.090412
C10	H28	1.098754
C10	H29	1.092076
C10	C11	1.521235
C11	H32	1.089949
C11	H30	1.090054
C11	H31	1.090150

Total SCF energy

	Value	Units
Total Energy	-2900.88626325	Eh
Nuclear Repulsion	1246.24606739	Eh
Electronic Energy	-4147.13233064	Eh
One Electron Energy	-6501.46304053	Eh
Two Electron Energy	2354.33070989	Eh
Potential Energy	-5798.80206628	Eh
Kinetic Energy	2897.91580303	Eh
Virial Ratio	2.00102503
MP2 Energy	-2902.25726181	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.34074	4.06795	-0.27279
y	12.21851	-12.61410	-0.39559
z	19.35270	-17.99798	1.35472
μ [Debye]			3.65364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2900.88626325	Eh
Dispersion correction	-0.02286077	Eh
Final Single Point Energy	-2902.28012257	Eh
Nuclear Repulsion	1246.24606739	Eh
MP2 Energy	-2902.25726181	Eh

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