S_26_R_1_26_R_1_26_sp_orca

Title:	S_26_R_1_26_R_1_26_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487497
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C24H20N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

47
S_26_R_1_26_R_1_26_sp_orca
N	1.251495	-0.487552	0.553730
C	1.303849	-0.327368	-0.837968
C	1.842417	0.856518	-1.358035
C	1.917181	1.014389	-2.728590
C	1.452664	0.012559	-3.572089
C	0.909510	-1.160910	-3.047648
C	0.826882	-1.336834	-1.683072
C	2.326900	-0.107555	1.374444
C	3.624486	-0.430656	0.945537
C	4.692515	-0.117055	1.754937
C	4.485472	0.507859	2.985618
C	3.199554	0.827427	3.405801
C	2.114955	0.533916	2.603329
S	-0.134262	-0.942211	1.327126
N	-1.357675	-0.237570	0.472389
C	-2.483628	-1.040109	0.223078
C	-3.743680	-0.420110	0.215465
C	-4.866883	-1.193301	0.028599
C	-4.752981	-2.573663	-0.144677
C	-3.503551	-3.183397	-0.138718
C	-2.362951	-2.424456	0.032879
C	-1.214234	1.024714	-0.120713
C	-0.737037	2.105582	0.630303
C	-0.626901	3.340842	0.028568
C	-0.976099	3.501290	-1.312918
C	-1.439744	2.422500	-2.056197
C	-1.557657	1.176832	-1.469890
H	2.185957	1.639471	-0.694771
H	2.339006	1.920162	-3.141109
H	1.525503	0.135146	-4.644363
H	0.584984	-1.950225	-3.711501
H	0.471268	-2.275546	-1.277410
H	3.779636	-0.957732	0.013515
H	5.694141	-0.377565	1.442549
H	5.331570	0.749924	3.614224
H	3.046261	1.330432	4.350140
H	1.125488	0.842148	2.914790
H	-3.834879	0.642757	0.396253
H	-5.842873	-0.728607	0.038409
H	-5.641975	-3.171915	-0.290967
H	-3.418492	-4.249487	-0.295581
H	-1.393760	-2.902199	-0.026896
H	-0.531858	1.994861	1.687624
H	-0.301466	4.193636	0.608043
H	-0.897268	4.477431	-1.772222
H	-1.710018	2.553999	-3.094583
H	-1.900802	0.328192	-2.047004

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
N1	S14	1.650812
N1	C8	1.405157
N1	C2	1.401864
C2	C7	1.400257
C2	C3	1.400754
C3	C4	1.381642
C3	H28	1.082106
C4	C5	1.389579
C4	H29	1.080987
C5	H30	1.081714
C5	C6	1.395380
C6	C7	1.378348
C6	H31	1.081220
C7	H32	1.082683
C8	C9	1.404309
C8	C13	1.402342
C9	H33	1.081918
C9	C10	1.376285
C10	H34	1.081067
C10	C11	1.395693
C11	C12	1.390058
C11	H35	1.081491
C12	C13	1.380748
C12	H36	1.080874
C13	H37	1.082155
S14	N15	1.650404
N15	C16	1.404989
N15	C22	1.402036
C16	C21	1.402553
C16	C17	1.404346
C17	C18	1.376346
C17	H38	1.081983
C18	H39	1.081015
C18	C19	1.395850
C19	C20	1.390283
C19	H40	1.081488
C20	H41	1.080920
C20	C21	1.380726
C21	H42	1.082193
C22	C23	1.400006
C22	C27	1.400485
C23	C24	1.378435
C23	H43	1.082721
C24	H44	1.081183
C24	C25	1.395445
C25	C26	1.389683
C25	H45	1.081677
C26	H46	1.081011
C26	C27	1.381792
C27	H47	1.082127

Total SCF energy

	Value	Units
Total Energy	-1430.31925962	Eh
Nuclear Repulsion	2586.83332913	Eh
Electronic Energy	-4017.15258875	Eh
One Electron Energy	-7044.43860446	Eh
Two Electron Energy	3027.28601571	Eh
Potential Energy	-2857.59656641	Eh
Kinetic Energy	1427.27730679	Eh
Virial Ratio	2.00213130
MP2 Energy	-1432.62965946	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	0.57594	-0.55109	0.02486
y	3.95854	-3.83930	0.11924
z	-5.59656	5.42317	-0.17339
μ [Debye]			0.53859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1430.31925962	Eh
Dispersion correction	-0.05060204	Eh
Final Single Point Energy	-1432.6802615	Eh
Nuclear Repulsion	2586.83332913	Eh
MP2 Energy	-1432.62965946	Eh

Report data

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