/Principal_dataset/3d 3d-f_dmso

Title:	/Principal_dataset/3d 3d-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328841
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H14N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

40
/Principal_dataset/3d 3d-f_dmso
S	4.209794	-4.088230	-2.125173
S	-5.776610	-1.511310	-1.319271
O	1.205848	4.127815	2.583179
N	1.140784	-0.246355	-1.877962
N	-1.969790	-3.200860	1.312073
O	0.878983	-3.631610	1.439296
O	-1.408985	0.689369	-1.365256
C	-0.136324	-1.060378	0.695036
C	1.908977	2.039601	1.615340
C	1.562238	0.784741	1.133828
C	0.927781	2.888166	2.108329
C	0.243706	0.350240	1.125453
C	-0.396121	2.463672	2.124795
C	-0.723682	1.210542	1.639584
C	-1.520197	-1.175064	0.098430
C	-2.025453	-0.245592	-0.843683
C	-2.340836	-2.221123	0.485469
N	-3.363352	-0.406505	-1.212228
N	-3.630414	-2.283561	0.025103
C	-4.190865	-1.386038	-0.814522
N	2.485877	-2.101731	-1.842931
C	2.973192	-3.266202	-1.363299
C	1.483636	-1.369595	-1.256640
N	2.376205	-3.702581	-0.241198
C	0.925754	-1.808909	-0.068448
C	1.345490	-3.060821	0.445795
H	2.898473	-1.761063	-2.702456
H	-4.215523	-3.056776	0.314412
H	1.536519	-0.034830	-2.780820
H	0.271667	0.231402	-1.615531
H	-0.978443	-3.367546	1.489216
H	-2.606055	-3.961871	1.496638
H	2.690275	-4.585483	0.140181
H	-3.730230	0.271677	-1.867180
H	-0.191373	-1.603897	1.643746
H	2.947629	2.357475	1.606406
H	2.348862	0.136433	0.766030
H	-1.163386	3.121614	2.517565
H	-1.762419	0.898818	1.662965
H	2.155157	4.288044	2.514428

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C22	1.668942
S2	C20	1.668847
O3	C11	1.356294
O3	H40	0.965188
N4	H30	1.025907
N4	C23	1.328630
N4	H29	1.008217
N5	C17	1.334479
N5	H31	1.020751
N5	H32	1.008977
O6	C26	1.237123
O7	C16	1.235404
C8	C12	1.522999
C8	H35	1.094757
C8	C15	1.511356
C8	C25	1.507055
C9	H36	1.086242
C9	C11	1.387749
C9	C10	1.388076
C10	H37	1.083677
C10	C12	1.388304
C11	C13	1.390389
C12	C14	1.392943
C13	C14	1.383134
C13	H38	1.084367
C14	H39	1.084755
C15	C17	1.384734
C15	C16	1.416608
C16	N18	1.397030
C17	N19	1.370710
N18	H34	1.011678
N18	C20	1.342547
N19	C20	1.350786
N19	H28	1.011886
N21	C23	1.372679
N21	C22	1.350376
N21	H27	1.012459
C22	N24	1.343849
C23	C25	1.384207
N24	C26	1.395059
N24	H33	1.011734
C25	C26	1.417007

Solvation input


CPCM Dielectric	-0.06380454Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	2.2940
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1929.66196945	Eh
Nuclear Repulsion	2659.64322399	Eh
Electronic Energy	-4589.30519344	Eh
One Electron Energy	-7933.84561562	Eh
Two Electron Energy	3344.54042218	Eh
Potential Energy	-3853.02143125	Eh
Kinetic Energy	1923.35946180	Eh
Virial Ratio	2.00327682

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.93105	-2.37105	0.56000
y	7.13904	-7.09588	0.04316
z	6.02230	-5.78568	0.23663
μ [Debye]			1.54915

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1929.66196945	Eh
Final Single Point Energy	-1929.72948135
CPCM Dielectric	-0.06380454	Eh
Nuclear Repulsion	2659.64322399	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License