S_41_R_1_41_R_1_41_opt_orca

Title:	S_41_R_1_41_R_1_41_opt_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487700
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20P2S
Calculation type:	Geometry optimization
Method:	DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

47
S_41_R_1_41_R_1_41_opt_orca
P	1.902338	0.260673	-1.131481
S	-0.030569	0.931550	0.989915
P	-1.798171	0.424917	0.488107
C	-2.113236	-1.043259	-0.394571
C	-3.187038	-1.108741	-1.301440
C	-3.396727	-2.273413	-2.009993
C	-2.560785	-3.368469	-1.812289
C	-1.491965	-3.300858	-0.922401
C	-1.250118	-2.139064	-0.220577
C	-3.171661	1.401032	0.905119
C	-2.981586	2.767191	1.186815
C	-4.060792	3.529008	1.575064
C	-5.316082	2.938504	1.710142
C	-5.503305	1.581940	1.457495
C	-4.440576	0.803770	1.052343
C	3.000975	1.492968	-0.544233
C	2.567159	2.821492	-0.762434
C	3.369286	3.884081	-0.412158
C	4.634201	3.642843	0.118645
C	5.100841	2.340945	0.292883
C	4.296864	1.270254	-0.030131
C	2.417856	-1.295037	-0.480178
C	2.998284	-1.510765	0.783787
C	3.338058	-2.787988	1.175380
C	3.124477	-3.862657	0.312697
C	2.535559	-3.668387	-0.930805
C	2.154223	-2.397020	-1.316532
H	-3.829259	-0.254514	-1.472647
H	-4.209908	-2.331886	-2.719834
H	-2.743914	-4.283675	-2.359447
H	-0.855060	-4.161154	-0.771820
H	-0.425421	-2.089688	0.479073
H	-2.003501	3.219397	1.089962
H	-3.932351	4.582716	1.778558
H	-6.157238	3.541911	2.024669
H	-6.478113	1.134236	1.590537
H	-4.583511	-0.255877	0.887870
H	1.597009	3.007453	-1.208751
H	3.031051	4.898637	-0.569061
H	5.273592	4.477081	0.375564
H	6.101281	2.172169	0.666070
H	4.685637	0.266402	0.065938
H	3.150434	-0.685639	1.467344
H	3.772461	-2.956925	2.151049
H	3.411810	-4.859412	0.620345
H	2.376878	-4.507451	-1.594183
H	1.680610	-2.249092	-2.280406

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	1.763573
S2	P3	1.906018
P3	C10	1.735850
P3	C4	1.741817
C4	C9	1.405715
C4	C5	1.407036
C5	H28	1.082342
C5	C6	1.379303
C6	H29	1.080998
C6	C7	1.391774
C7	C8	1.392425
C7	H30	1.081906
C8	C9	1.378699
C8	H31	1.080940
C9	H32	1.082623
C10	C11	1.407790
C10	C15	1.410157
C11	H33	1.081906
C11	C12	1.376876
C12	C13	1.393806
C12	H34	1.080836
C13	C14	1.392533
C13	H35	1.081929
C14	H36	1.080921
C14	C15	1.378075
C15	H37	1.081820
C16	C21	1.411818
C16	C17	1.414491
C17	H38	1.083961
C17	C18	1.376661
C18	H39	1.080900
C18	C19	1.392824
C19	C20	1.393933
C19	H40	1.082026
C20	C21	1.377351
C20	H41	1.081034
C21	H42	1.080783
C22	C27	1.408317
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	1.389555
C26	H46	1.081332
C26	C27	1.382236
C27	H47	1.084087

Total SCF energy

	Value	Units
Total Energy	-2003.60833249	Eh
Nuclear Repulsion	2754.03071586	Eh
Electronic Energy	-4757.63904835	Eh
One Electron Energy	-8173.44208209	Eh
Two Electron Energy	3415.80303374	Eh
Potential Energy	-3998.24745756	Eh
Kinetic Energy	1994.63912507	Eh
Virial Ratio	2.00449666

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-0.34229	-0.94750	-1.28979
y	-3.84517	3.91231	0.06714
z	0.53368	-0.44710	0.08657
μ [Debye]			3.29020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2003.60833249	Eh
Dispersion correction	-0.0403356	Eh
Final Single Point Energy	-2003.59068733	Eh
Nuclear Repulsion	2754.03071586	Eh

Report data

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