S_41_R_1_41_R_1_41_sp_orca

Title:	S_41_R_1_41_R_1_41_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487701
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20P2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
S_41_R_1_41_R_1_41_sp_orca
P	1.895193	0.145430	-1.144457
S	-0.037714	0.816307	0.976939
P	-1.805316	0.309674	0.475131
C	-2.120381	-1.158501	-0.407547
C	-3.194183	-1.223983	-1.314416
C	-3.403872	-2.388656	-2.022970
C	-2.567930	-3.483712	-1.825265
C	-1.499110	-3.416101	-0.935378
C	-1.257262	-2.254307	-0.233553
C	-3.178806	1.285789	0.892143
C	-2.988731	2.651948	1.173838
C	-4.067937	3.413765	1.562088
C	-5.323227	2.823262	1.697166
C	-5.510450	1.466697	1.444519
C	-4.447721	0.688527	1.039367
C	2.993830	1.377725	-0.557209
C	2.560015	2.706249	-0.775410
C	3.362141	3.768838	-0.425134
C	4.627056	3.527600	0.105669
C	5.093697	2.225702	0.279907
C	4.289719	1.155011	-0.043107
C	2.410711	-1.410279	-0.493154
C	2.991139	-1.626008	0.770811
C	3.330913	-2.903231	1.162404
C	3.117332	-3.977900	0.299721
C	2.528415	-3.783630	-0.943781
C	2.147079	-2.512263	-1.329508
H	-3.836403	-0.369757	-1.485624
H	-4.217052	-2.447128	-2.732810
H	-2.751059	-4.398918	-2.372423
H	-0.862205	-4.276397	-0.784797
H	-0.432566	-2.204931	0.466097
H	-2.010646	3.104154	1.076986
H	-3.939496	4.467473	1.765582
H	-6.164383	3.426669	2.011692
H	-6.485258	1.018993	1.577561
H	-4.590656	-0.371120	0.874894
H	1.589865	2.892210	-1.221727
H	3.023906	4.783394	-0.582037
H	5.266447	4.361838	0.362588
H	6.094136	2.056926	0.653093
H	4.678492	0.151159	0.052962
H	3.143290	-0.800882	1.454368
H	3.765316	-3.072168	2.138073
H	3.404665	-4.974655	0.607369
H	2.369734	-4.622694	-1.607159
H	1.673465	-2.364335	-2.293382

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	C16	1.752260
P1	C22	1.763572
S2	P3	1.906018
P3	C10	1.735850
P3	C4	1.741816
C4	C9	1.405717
C4	C5	1.407036
C5	H28	1.082340
C5	C6	1.379305
C6	H29	1.080997
C6	C7	1.391774
C7	C8	1.392425
C7	H30	1.081906
C8	C9	1.378700
C8	H31	1.080940
C9	H32	1.082623
C10	C11	1.407789
C10	C15	1.410157
C11	H33	1.081906
C11	C12	1.376876
C12	C13	1.393805
C12	H34	1.080836
C13	C14	1.392534
C13	H35	1.081929
C14	H36	1.080921
C14	C15	1.378075
C15	H37	1.081820
C16	C21	1.411818
C16	C17	1.414490
C17	H38	1.083961
C17	C18	1.376661
C18	H39	1.080900
C18	C19	1.392824
C19	C20	1.393934
C19	H40	1.082026
C20	C21	1.377352
C20	H41	1.081033
C21	H42	1.080783
C22	C27	1.408318
C22	C23	1.407495
C23	C24	1.378438
C23	H43	1.082235
C24	C25	1.394544
C24	H44	1.081284
C25	H45	1.082002
C25	C26	1.389554
C26	H46	1.081332
C26	C27	1.382236
C27	H47	1.084088

Total SCF energy

	Value	Units
Total Energy	-2003.35712862	Eh
Nuclear Repulsion	2705.75237573	Eh
Electronic Energy	-4709.10950435	Eh
One Electron Energy	-8079.16160224	Eh
Two Electron Energy	3370.05209789	Eh
Potential Energy	-4003.40691800	Eh
Kinetic Energy	2000.04978938	Eh
Virial Ratio	2.00165363
MP2 Energy	-2005.57268318	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34229	-0.92852	-1.27081
y	-3.84517	3.90756	0.06239
z	0.53368	-0.49268	0.04100
μ [Debye]			3.23570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2003.35712862	Eh
Dispersion correction	-0.0533052	Eh
Final Single Point Energy	-2005.62598839	Eh
Nuclear Repulsion	2705.75237573	Eh
MP2 Energy	-2005.57268318	Eh

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