/NMR 3a-f-cation_dmso_NMR

Title:	/NMR 3a-f-cation_dmso_NMR
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328536
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H15ClN6O2S2
Calculation type:	Single point
Method:	DFT ( TPSS )

JOB |

Atomic coordinates [Å]

41
/NMR 3a-f-cation_dmso_NMR
S	3.683625	-1.782964	-4.161949
S	-5.634559	0.515174	-1.407663
Cl	1.939617	0.761261	5.631283
N	0.348011	-3.922610	-1.059206
N	-1.069258	1.493049	0.464102
O	1.135618	0.822505	-0.847971
O	-2.212510	-2.993323	-0.855082
C	-0.227041	-1.432598	0.412365
C	2.207969	-0.120344	3.071608
C	1.712157	-0.604573	1.864712
C	1.323255	0.136706	4.109709
C	0.347187	-0.823769	1.689979
C	-0.039705	-0.098694	3.974089
C	-0.517333	-0.587651	2.763804
C	-1.548218	-0.852137	-0.059758
C	-2.472517	-1.799264	-0.659442
C	-1.949901	0.442036	-0.010569
N	-3.707377	-1.302408	-1.030005
N	-3.181507	0.850076	-0.418887
C	-4.127513	-0.003556	-0.934346
N	1.885968	-2.753582	-2.449789
C	2.581342	-1.665281	-2.924903
C	1.014730	-2.678217	-1.411150
N	2.267065	-0.492401	-2.293775
C	0.738438	-1.525143	-0.749913
C	1.359756	-0.321208	-1.264967
H	0.400867	-4.629434	-1.799820
H	-0.679118	-3.711042	-0.896865
H	-0.090813	1.281914	0.086121
H	-1.336827	2.420078	0.117803
H	-0.489942	-2.453197	0.714112
H	3.271694	0.052704	3.195488
H	2.418860	-0.815218	1.068101
H	-0.720131	0.087140	4.798289
H	-1.581679	-0.793249	2.668073
H	2.730169	0.345249	-2.634892
H	2.084431	-3.638917	-2.908335
H	-3.460588	1.823034	-0.335187
H	-4.362922	-1.964258	-1.435499
H	-1.036878	1.535152	1.491397
H	0.746941	-4.340242	-0.208962

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

MOLECULAR INFO


Multiplicity	1
Charge	2

Bond distances

Atom1	Atom2	Distance
S1	C22	1.661072
S2	C20	1.662618
Cl3	C11	1.756462
N4	C23	1.454955
N4	H41	1.027850
N4	H27	1.025136
N4	H28	1.061183
N5	H29	1.069954
N5	H40	1.028667
N5	H30	1.025134
N5	C17	1.451025
O6	C26	1.237822
O7	C16	1.237601
C8	C15	1.518336
C8	H31	1.096262
C8	C25	1.513805
C8	C12	1.527321
C9	C10	1.391727
C9	H32	1.084805
C9	C11	1.387965
C10	H33	1.085537
C10	C12	1.393457
C11	C13	1.389772
C12	C14	1.398659
C13	C14	1.389963
C13	H34	1.084813
C14	H35	1.088240
C15	C16	1.452928
C15	C17	1.355969
C16	N18	1.381688
C17	N19	1.360174
N18	C20	1.368460
N18	H39	1.015977
N19	C20	1.374523
N19	H38	1.015647
N21	C23	1.357758
N21	H37	1.016597
N21	C22	1.376110
C22	N24	1.368481
C23	C25	1.357627
N24	H36	1.016112
N24	C26	1.382376
C25	C26	1.449405

Solvation input


CPCM Dielectric	-0.35837535Eh
Parameters:
Epsilon	47.2000
Refrac	1.4790
Epsilon function type	CPCM
Radii (Å):
S	2.1600
Cl	2.1000
N	1.8600
O	1.8240
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-2316.72617271	Eh
Nuclear Repulsion	2832.17040253	Eh
Electronic Energy	-5148.89657525	Eh
One Electron Energy	-8756.64527340	Eh
Two Electron Energy	3607.74869815	Eh
Potential Energy	-4627.03671931	Eh
Kinetic Energy	2310.31054659	Eh
Virial Ratio	2.00277695

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


2

Dipole moment

	NUC	ELEC	TOTAL
x	-2.79959	2.17806	-0.62153
y	-5.87139	3.23842	-2.63297
z	-4.44167	3.50073	-0.94094
μ [Debye]			7.28046

Frontier orbitals

All Homo/Lumo range:

NMR Shielding Tensors

Atom	Paramagnetic (ppm)	Diamagnetic (ppm)	Spin-orbit ()	Total (ppm)
H(26)	28.110	-2.730		25.380
H(27)	27.313	-8.830		18.483
H(28)	30.530	-12.396		18.133
H(29)	33.410	-7.603		25.808
H(30)	43.390	-17.753		25.636
H(31)	28.749	-4.968		23.782
H(32)	35.809	-11.626		24.183
H(33)	27.655	-3.957		23.697
H(34)	34.864	-10.958		23.906
H(35)	32.035	-10.232		21.804
H(36)	29.369	-7.322		22.047
H(37)	30.409	-8.120		22.289
H(38)	28.123	-6.353		21.770
H(39)	32.993	-7.292		25.701
H(40)	27.020	-2.199		24.821

Final results


Total Energy	-2316.72617271	Eh
Final Single Point Energy	-2316.81679552
CPCM Dielectric	-0.35837535	Eh
Nuclear Repulsion	2832.17040253	Eh

Report data

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