Se_40_P_1_40_O_P_1_40_O_sp_orca

Title:	Se_40_P_1_40_O_P_1_40_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488178
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16OP2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

38
Se_40_P_1_40_O_P_1_40_O_sp_orca
O	1.454089	1.690112	0.150216
Se	0.578090	0.398573	-0.336053
P	-1.227645	0.215158	1.189919
C	-2.045907	1.801777	0.816609
C	-1.342605	2.976263	1.094727
C	-1.955752	4.208553	0.938735
C	-3.278438	4.286956	0.527951
C	-3.988705	3.123794	0.272616
C	-3.378069	1.887065	0.413716
C	-2.152373	-1.015722	0.207910
C	-2.451352	-2.224258	0.834179
C	-3.113411	-3.231576	0.147787
C	-3.476743	-3.042613	-1.176281
C	-3.178846	-1.844944	-1.813301
C	-2.519661	-0.837831	-1.128140
P	1.519555	-1.495993	0.688975
C	3.181126	-1.332775	-0.039590
C	4.036964	-0.275549	0.272885
C	5.294722	-0.207153	-0.303684
C	5.707300	-1.182186	-1.200931
C	4.859023	-2.231203	-1.523187
C	3.601951	-2.307147	-0.943609
H	-0.311577	2.931373	1.420350
H	-1.396030	5.111354	1.144050
H	-3.756511	5.251041	0.415149
H	-5.024252	3.175640	-0.037187
H	-3.948808	0.989069	0.217360
H	-2.162196	-2.376927	1.866676
H	-3.342256	-4.163619	0.647044
H	-3.991476	-3.827714	-1.714407
H	-3.458924	-1.696147	-2.847806
H	-2.299108	0.094786	-1.632698
H	1.760050	-0.780600	1.885484
H	3.714550	0.498822	0.955116
H	5.953143	0.614826	-0.055970
H	6.690710	-1.124579	-1.648734
H	5.177664	-2.993907	-2.221324
H	2.945953	-3.133785	-1.188836

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	Se2	1.634596
Se2	P3	2.371268
Se2	P16	2.350834
P3	C4	1.823807
P3	C10	1.826069
C4	C9	1.394365
C4	C5	1.396925
C5	H23	1.082157
C5	C6	1.385215
C6	H24	1.081893
C6	C7	1.387223
C7	H25	1.082006
C7	C8	1.386586
C8	C9	1.386465
C8	H26	1.082138
C9	H27	1.081987
C10	C15	1.396988
C10	C11	1.393614
C11	C12	1.387136
C11	H28	1.083037
C12	H29	1.081819
C12	C13	1.385956
C13	H30	1.082087
C13	C14	1.388866
C14	C15	1.385008
C14	H31	1.082028
C15	H32	1.083050
P16	C17	1.821611
P16	H33	1.414659
C17	C18	1.395645
C17	C22	1.394182
C18	H34	1.081222
C18	C19	1.385303
C19	H35	1.081910
C19	C20	1.387790
C20	H36	1.082100
C20	C21	1.387033
C21	H37	1.081963
C21	C22	1.386329
C22	H38	1.083421

Total SCF energy

	Value	Units
Total Energy	-3851.48590602	Eh
Nuclear Repulsion	2518.93087469	Eh
Electronic Energy	-6370.41678071	Eh
One Electron Energy	-10345.88732763	Eh
Two Electron Energy	3975.47054692	Eh
Potential Energy	-7698.84212670	Eh
Kinetic Energy	3847.35622068	Eh
Virial Ratio	2.00107338
MP2 Energy	-3853.54167384	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.42216	8.60722	-0.81494
y	-4.27278	3.21942	-1.05336
z	-0.84234	0.34007	-0.50228
μ [Debye]			3.61791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3851.48590602	Eh
Dispersion correction	-0.04667226	Eh
Final Single Point Energy	-3853.58834611	Eh
Nuclear Repulsion	2518.93087469	Eh
MP2 Energy	-3853.54167384	Eh

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