S_18_R_1_18_R_1_18_sp_orca

Title:	S_18_R_1_18_R_1_18_sp_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/487389
Program:	Orca 5.0.4 - RELEASE
Author:	Mulks, Florian: Barrera, Yoshio
Formula:	C12H28N2S
Calculation type:	Single point
Method:	DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

43
S_18_R_1_18_R_1_18_sp_orca
N	1.453095	-0.509053	-0.504206
C	2.970184	-0.298741	-0.606029
C	3.361437	0.986561	0.098133
C	3.580769	-1.525084	0.064646
C	3.278381	-0.250159	-2.098714
S	0.518597	0.536655	0.183643
N	-1.005817	0.184921	0.169225
C	-1.810681	1.240993	1.060762
C	-0.873775	2.353317	1.537669
C	-2.320892	0.483722	2.280383
C	-2.902616	1.877110	0.205647
C	-1.598291	-1.098606	-0.480460
C	-3.117006	-1.039338	-0.600478
C	-1.049918	-1.241590	-1.916977
C	-1.203103	-2.267069	0.429530
H	1.092285	-1.349804	-0.951030
H	2.929815	1.880554	-0.358810
H	3.144777	0.975557	1.169187
H	4.441613	1.098932	0.011146
H	3.296678	-2.454318	-0.431020
H	4.665925	-1.448026	-0.005690
H	3.322560	-1.590501	1.121175
H	2.971824	-1.159537	-2.616788
H	4.358242	-0.165081	-2.220856
H	2.822750	0.610194	-2.588025
H	-0.453310	2.960788	0.732283
H	-1.487282	3.034429	2.126613
H	-0.080329	2.028985	2.215449
H	-2.860589	1.197821	2.903647
H	-3.019301	-0.316118	2.056067
H	-1.505779	0.083526	2.883228
H	-3.241626	2.770433	0.729308
H	-2.533496	2.203006	-0.766303
H	-3.776050	1.252934	0.069593
H	-3.646312	-0.899912	0.335313
H	-3.449847	-0.304899	-1.329174
H	-3.422577	-2.015798	-0.976271
H	-0.827754	-0.289467	-2.399496
H	-1.818929	-1.709454	-2.529098
H	-0.195586	-1.913823	-2.016439
H	-0.130038	-2.375519	0.595785
H	-1.685480	-2.200926	1.402470
H	-1.540819	-3.190788	-0.040856

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	C2	1.534978
N1	H16	1.018184
N1	S6	1.562027
C2	C4	1.525299
C2	C3	1.516880
C2	C5	1.524944
C3	H18	1.092803
C3	H19	1.089483
C3	H17	1.092849
C4	H20	1.090811
C4	H21	1.090160
C4	H22	1.089589
C5	H24	1.090072
C5	H25	1.089602
C5	H23	1.090572
S6	N7	1.564533
N7	C8	1.599354
N7	C12	1.555814
C8	C9	1.530522
C8	C10	1.523565
C8	C11	1.525840
C9	H26	1.092913
C9	H28	1.092764
C9	H27	1.089568
C10	H31	1.089949
C10	H29	1.090719
C10	H30	1.085282
C11	H33	1.089562
C11	H32	1.089575
C11	H34	1.082124
C12	C14	1.544260
C12	C13	1.524602
C12	C15	1.532828
C13	H36	1.086822
C13	H37	1.089985
C13	H35	1.084117
C14	H39	1.088562
C14	H38	1.090284
C14	H40	1.091638
C15	H43	1.090216
C15	H42	1.087968
C15	H41	1.091270

Total SCF energy

	Value	Units
Total Energy	-979.04142799	Eh
Nuclear Repulsion	1331.19383868	Eh
Electronic Energy	-2310.23526667	Eh
One Electron Energy	-3942.01481805	Eh
Two Electron Energy	1631.77955138	Eh
Potential Energy	-1956.10067337	Eh
Kinetic Energy	977.05924539	Eh
Virial Ratio	2.00202872
MP2 Energy	-980.47783848	Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47832	2.76222	0.28390
y	-3.10057	3.01807	-0.08249
z	-0.83131	0.69852	-0.13279
μ [Debye]			0.82379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-979.04142799	Eh
Dispersion correction	-0.03143012	Eh
Final Single Point Energy	-980.5092686	Eh
Nuclear Repulsion	1331.19383868	Eh
MP2 Energy	-980.47783848	Eh

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