/Principal_dataset/3m 3m-f_dmso

Title:	/Principal_dataset/3m 3m-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328621
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C17H16N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

43
/Principal_dataset/3m 3m-f_dmso
S	3.857084	-4.024763	-3.068050
S	-5.685082	-0.778995	-0.124218
N	1.414067	-0.027211	-1.528596
N	-1.789988	-3.319867	1.504053
O	0.864664	-4.124202	0.809556
O	-1.105411	0.816571	-0.739584
C	0.211730	-1.334029	0.864017
C	-1.252102	-1.191048	0.523737
C	-1.757945	-0.087296	-0.210449
C	-2.144247	-2.177646	0.907861
N	-3.147932	-0.022343	-0.342752
N	-3.487145	-2.006453	0.693369
C	-4.037036	-0.932714	0.086130
N	2.477475	-1.980624	-2.107812
C	2.803508	-3.287323	-2.004772
C	1.622245	-1.316416	-1.264860
N	2.204616	-3.934958	-0.990521
C	1.060103	-1.992493	-0.198516
C	1.328734	-3.376641	-0.059509
H	2.889133	-1.473658	-2.880864
H	-4.126749	-2.734618	0.984711
H	1.797138	0.367956	-2.374540
H	0.571314	0.414491	-1.143083
H	-0.828892	-3.651360	1.398563
H	-2.496043	-4.018801	1.680546
H	2.406922	-4.920687	-0.885866
H	-3.510830	0.783549	-0.835045
H	0.252600	-2.052996	1.690785
C	0.021669	3.004060	3.297132
C	0.548432	4.115412	3.938098
C	0.851504	2.028417	2.738229
C	2.235837	2.204111	2.844820
C	2.762039	3.313169	3.483674
C	1.922656	4.276399	4.033738
C	0.231423	0.882817	2.074281
H	-1.054645	2.881949	3.224654
H	-0.118248	4.857848	4.363540
H	2.339654	5.143256	4.534253
H	3.838284	3.428831	3.555602
H	2.911766	1.466123	2.427632
C	0.863725	-0.107940	1.450330
H	-0.855601	0.875047	2.105853
H	1.949561	-0.122581	1.409951

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	C15	1.668652
S2	C13	1.668512
N3	H23	1.026622
N3	H22	1.009218
N3	C16	1.332270
N4	H24	1.022116
N4	H25	1.009045
N4	C10	1.336268
O5	C19	1.236722
O6	C9	1.234002
C7	C8	1.509648
C7	H28	1.096417
C7	C18	1.510724
C7	C41	1.507367
C8	C10	1.384503
C8	C9	1.418864
C9	N11	1.397779
C10	N12	1.370653
N11	H27	1.011686
N11	C13	1.342841
N12	H21	1.012027
N12	C13	1.350568
N14	C15	1.350695
N14	C16	1.372282
N14	H20	1.011971
C15	N17	1.344176
C16	C18	1.382090
N17	C19	1.394873
N17	H26	1.011703
C18	C19	1.416810
C29	C30	1.386874
C29	H36	1.085641
C29	C31	1.397454
C30	H37	1.084746
C30	C34	1.386923
C31	C32	1.399503
C31	C35	1.462097
C32	C33	1.383847
C32	H40	1.084229
C33	H39	1.084829
C33	C34	1.391023
C34	H38	1.084363
C35	H42	1.087510
C35	C41	1.330684
C41	H43	1.086685

Solvation input


CPCM Dielectric	-0.06113643Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1931.82009796	Eh
Nuclear Repulsion	2698.71373544	Eh
Electronic Energy	-4630.53383340	Eh
One Electron Energy	-8011.16611458	Eh
Two Electron Energy	3380.63228118	Eh
Potential Energy	-3857.31050661	Eh
Kinetic Energy	1925.49040865	Eh
Virial Ratio	2.00328731

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.69751	-5.48435	0.21316
y	13.02628	-12.89407	0.13220
z	12.53333	-11.94870	0.58463
μ [Debye]			1.61700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1931.82009796	Eh
Final Single Point Energy	-1931.87970725
CPCM Dielectric	-0.06113643	Eh
Nuclear Repulsion	2698.71373544	Eh

Report data

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