Se_41_R_1_41_R_1_41_sp_orca

Title:	Se_41_R_1_41_R_1_41_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/488193
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20P2Se
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
Se_41_R_1_41_R_1_41_sp_orca
P	-1.771143	-0.434197	0.014649
Se	0.152238	-1.207513	-0.015964
P	1.626532	0.860222	0.544875
C	2.224692	1.232563	-1.099217
C	2.127819	2.584504	-1.452966
C	2.603705	3.017129	-2.681050
C	3.131988	2.100600	-3.578040
C	3.199892	0.749328	-3.248133
C	2.760657	0.315151	-2.012466
C	2.840874	-0.174516	1.330827
C	4.125862	-0.430316	0.827539
C	5.028183	-1.150690	1.585687
C	4.665087	-1.625263	2.842144
C	3.400758	-1.363530	3.360888
C	2.498421	-0.630657	2.619043
C	-3.111380	-1.418664	0.506951
C	-4.396782	-1.125404	-0.000066
C	-5.451954	-1.943041	0.337943
C	-5.243456	-3.042461	1.167962
C	-3.973902	-3.339462	1.663169
C	-2.902326	-2.541742	1.332840
C	-2.102505	1.209403	-0.436436
C	-1.312885	1.831459	-1.421923
C	-1.583824	3.137410	-1.769109
C	-2.610508	3.829636	-1.131151
C	-3.377602	3.223003	-0.138734
C	-3.138093	1.912685	0.212981
H	1.706136	3.303804	-0.759803
H	2.562671	4.067043	-2.936789
H	3.492276	2.435672	-4.541359
H	3.602968	0.039087	-3.956924
H	2.830573	-0.737514	-1.765675
H	4.430216	-0.039754	-0.133008
H	6.023120	-1.335184	1.205036
H	5.379244	-2.187588	3.428624
H	3.135691	-1.714708	4.348308
H	1.527809	-0.395595	3.041434
H	-4.558120	-0.293633	-0.672973
H	-6.438318	-1.737471	-0.053648
H	-6.078660	-3.679049	1.428717
H	-3.830152	-4.194365	2.308755
H	-1.919711	-2.770435	1.724342
H	-0.529750	1.288263	-1.935324
H	-1.003744	3.616613	-2.545215
H	-2.815838	4.854967	-1.409188
H	-4.158453	3.779744	0.360173
H	-3.722939	1.450576	0.997721

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
P1	Se2	2.073246
P1	C16	1.734293
P1	C22	1.736289
P3	C4	1.788707
P3	C10	1.778491
C4	C5	1.400809
C4	C9	1.401045
C5	C6	1.386298
C5	H28	1.084290
C6	H29	1.081391
C6	C7	1.386975
C7	C8	1.392618
C7	H30	1.081695
C8	H31	1.081340
C8	C9	1.381416
C9	H32	1.083466
C10	C15	1.408843
C10	C11	1.403541
C11	H33	1.080657
C11	C12	1.381271
C12	H34	1.081126
C12	C13	1.391310
C13	C14	1.391448
C13	H35	1.081752
C14	C15	1.379003
C14	H36	1.081011
C15	H37	1.084323
C16	C17	1.412560
C16	C21	1.409645
C17	H38	1.081978
C17	C18	1.377014
C18	C19	1.393243
C18	H39	1.080979
C19	C20	1.394707
C19	H40	1.082037
C20	H41	1.080881
C20	C21	1.376136
C21	H42	1.082177
C22	C27	1.410245
C22	C23	1.407707
C23	H43	1.082563
C23	C24	1.378207
C24	C25	1.392928
C24	H44	1.080957
C25	C26	1.393316
C25	H45	1.082021
C26	C27	1.377680
C26	H46	1.081017
C27	H47	1.082315

Total SCF energy

	Value	Units
Total Energy	-4006.25571746	Eh
Nuclear Repulsion	3198.51135299	Eh
Electronic Energy	-7204.76707045	Eh
One Electron Energy	-11853.31519432	Eh
Two Electron Energy	4648.54812386	Eh
Potential Energy	-8007.89785747	Eh
Kinetic Energy	4001.64214001	Eh
Virial Ratio	2.00115292
MP2 Energy	-4008.65147024	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77934	-0.95747	-2.73681
y	17.43641	-17.25286	0.18355
z	-2.08708	2.18352	0.09644
μ [Debye]			6.97634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-4006.25571746	Eh
Dispersion correction	-0.05722285	Eh
Final Single Point Energy	-4008.7086931	Eh
Nuclear Repulsion	3198.51135299	Eh
MP2 Energy	-4008.65147024	Eh

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