S_40_R_1_40_R_1_40_sp_orca

Title:	S_40_R_1_40_R_1_40_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487689
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C18H16P2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

37
S_40_R_1_40_R_1_40_sp_orca
C	3.429623	0.175824	0.207757
P	2.119873	-0.885287	-0.301461
S	0.538632	0.848551	-0.881065
P	-1.188444	0.091122	-0.388899
C	-1.504230	-1.598006	-0.565433
C	-2.370450	-2.247301	0.340939
C	-2.581336	-3.601401	0.205693
C	-1.952997	-4.305735	-0.820450
C	-1.096022	-3.666850	-1.716123
C	-0.854891	-2.317575	-1.590829
C	-2.413724	1.140282	0.215812
C	-3.774021	0.781415	0.064375
C	-4.744111	1.653125	0.501200
C	-4.379781	2.868952	1.080267
C	-3.039060	3.230646	1.220934
C	-2.050062	2.380956	0.785457
C	4.371831	0.720314	-0.685135
C	5.431335	1.453500	-0.197333
C	5.559441	1.657756	1.175666
C	4.633402	1.128215	2.069780
C	3.572469	0.387290	1.593261
H	2.449971	-0.993946	-1.671930
H	-2.837925	-1.707102	1.154057
H	-3.228021	-4.117652	0.901372
H	-2.133021	-5.367835	-0.923331
H	-0.629627	-4.227407	-2.514141
H	-0.215830	-1.814432	-2.305675
H	-4.059976	-0.143980	-0.418272
H	-5.788372	1.401376	0.380034
H	-5.151328	3.547286	1.420368
H	-2.777048	4.177192	1.672342
H	-1.010061	2.658457	0.897537
H	4.277254	0.556197	-1.751073
H	6.165355	1.864012	-0.876528
H	6.396509	2.230562	1.552263
H	4.754140	1.284592	3.132485
H	2.865459	-0.047432	2.289913

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
C1	C17	1.407651
C1	C21	1.408809
C1	P2	1.760882
P2	H22	1.413845
S3	P4	1.949030
P4	C5	1.727437
P4	C11	1.722708
C5	C6	1.411889
C5	C10	1.410978
C6	C7	1.377081
C6	H23	1.082363
C7	H24	1.081058
C7	C8	1.394226
C8	C9	1.394565
C8	H25	1.082150
C9	C10	1.376367
C9	H26	1.081009
C10	H27	1.082847
C11	C12	1.414965
C11	C16	1.412805
C12	C13	1.375416
C12	H28	1.082162
C13	C14	1.395095
C13	H29	1.080990
C14	C15	1.395759
C14	H30	1.082169
C15	H31	1.080911
C15	C16	1.374675
C16	H32	1.082206
C17	C18	1.377701
C17	H33	1.082637
C18	C19	1.394008
C18	H34	1.081023
C19	H35	1.081950
C19	C20	1.391906
C20	H36	1.080913
C20	C21	1.378992
C21	H37	1.083591

Total SCF energy

	Value	Units
Total Energy	-1772.96504828	Eh
Nuclear Repulsion	1893.65391531	Eh
Electronic Energy	-3666.61896360	Eh
One Electron Energy	-6154.49244031	Eh
Two Electron Energy	2487.87347671	Eh
Potential Energy	-3543.20521728	Eh
Kinetic Energy	1770.24016900	Eh
Virial Ratio	2.00153927
MP2 Energy	-1774.68906922	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-1.71316	-0.06639	-1.77955
y	0.02837	-0.34285	-0.31448
z	3.39981	-3.31794	0.08187
μ [Debye]			4.59805

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1772.96504828	Eh
Dispersion correction	-0.04177296	Eh
Final Single Point Energy	-1774.73084218	Eh
Nuclear Repulsion	1893.65391531	Eh
MP2 Energy	-1774.68906922	Eh

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