Se_41_P_1_41_O_P_1_41_O_sp_orca

Title:	Se_41_P_1_41_O_P_1_41_O_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488190
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20OP2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

48
Se_41_P_1_41_O_P_1_41_O_sp_orca
O	0.070664	-2.570896	-0.946426
Se	-0.052909	-1.181064	-0.090187
P	1.555286	0.319753	-1.001733
C	1.755504	1.376673	0.477777
C	1.743585	2.752977	0.268141
C	1.896138	3.631920	1.330926
C	2.046885	3.143194	2.617921
C	2.049688	1.771882	2.841612
C	1.908580	0.894599	1.779997
C	2.975835	-0.821702	-0.901761
C	4.109226	-0.571854	-0.127887
C	5.195231	-1.431835	-0.178120
C	5.161126	-2.554806	-0.991232
C	4.041117	-2.804965	-1.769654
C	2.959625	-1.939492	-1.739317
P	-1.806878	-0.078151	-1.186856
C	-1.712036	1.505278	-0.281699
C	-1.663282	1.612263	1.110317
C	-1.553714	2.852488	1.714335
C	-1.503018	4.003213	0.938260
C	-1.547520	3.910147	-0.443123
C	-1.641550	2.665517	-1.050116
C	-3.166099	-0.971935	-0.347549
C	-3.240391	-2.356542	-0.523122
C	-4.291767	-3.074060	0.023335
C	-5.295598	-2.423055	0.725847
C	-5.241778	-1.046389	0.880603
C	-4.183350	-0.323548	0.350344
H	1.612508	3.139601	-0.734659
H	1.889686	4.698757	1.150874
H	2.163853	3.827137	3.448479
H	2.168848	1.385640	3.845472
H	1.933083	-0.171978	1.966679
H	4.155853	0.299850	0.511104
H	6.069979	-1.221861	0.423523
H	6.007830	-3.227862	-1.023384
H	4.007780	-3.677164	-2.408841
H	2.098086	-2.145305	-2.359506
H	-1.718551	0.723390	1.726962
H	-1.502856	2.923131	2.792464
H	-1.422338	4.971961	1.413741
H	-1.506281	4.804094	-1.051467
H	-1.666316	2.592197	-2.130479
H	-2.469918	-2.879919	-1.076076
H	-4.327170	-4.147710	-0.106006
H	-6.118927	-2.985938	1.145510
H	-6.025300	-0.528917	1.418688
H	-4.157349	0.750170	0.482456

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	1.637085
Se2	P16	2.344250
Se2	P3	2.381105
P3	C4	1.829239
P3	C10	1.825068
C4	C5	1.392229
C4	C9	1.396998
C5	C6	1.387561
C5	H29	1.082713
C6	C7	1.384895
C6	H30	1.081943
C7	C8	1.389439
C7	H31	1.082260
C8	H32	1.082182
C8	C9	1.384400
C9	H33	1.083068
C10	C11	1.394948
C10	C15	1.396860
C11	H34	1.081828
C11	C12	1.386181
C12	C13	1.386859
C12	H35	1.082242
C13	C14	1.386701
C13	H36	1.082102
C14	H37	1.081851
C14	C15	1.385492
C15	H38	1.081315
P16	C23	1.830510
P16	C17	1.826349
C17	C22	1.393409
C17	C18	1.396972
C18	H39	1.083236
C18	C19	1.383836
C19	C20	1.388895
C19	H40	1.081637
C20	H41	1.082157
C20	C21	1.385229
C21	C22	1.387943
C21	H42	1.082093
C22	H43	1.083131
C23	C24	1.397670
C23	C28	1.393650
C24	C25	1.385222
C24	H44	1.083194
C25	C26	1.387446
C25	H45	1.081992
C26	C27	1.386382
C26	H46	1.082047
C27	C28	1.387063
C27	H47	1.082229
C28	H48	1.082128

Total SCF energy

	Value	Units
Total Energy	-4081.84845875	Eh
Nuclear Repulsion	3557.78309825	Eh
Electronic Energy	-7639.63155700	Eh
One Electron Energy	-12729.37887512	Eh
Two Electron Energy	5089.74731812	Eh
Potential Energy	-8159.02579544	Eh
Kinetic Energy	4077.17733669	Eh
Virial Ratio	2.00114568
MP2 Energy	-4084.40626514	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.88890	-1.92670	-0.03779
y	20.46095	-18.58258	1.87838
z	11.72144	-10.34693	1.37451
μ [Debye]			5.91699

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4081.84845875	Eh
Dispersion correction	-0.06280432	Eh
Final Single Point Energy	-4084.46906947	Eh
Nuclear Repulsion	3557.78309825	Eh
MP2 Energy	-4084.40626514	Eh

Report data

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