/Principal_dataset/3e 3e-f_dmso

Title:	/Principal_dataset/3e 3e-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328796
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C16H16N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

42
/Principal_dataset/3e 3e-f_dmso
S	4.209849	-4.097015	-2.124281
S	-5.777803	-1.525142	-1.340786
C	1.247962	4.258098	2.627619
N	1.132302	-0.262042	-1.883072
N	-1.976879	-3.223434	1.293822
O	0.874926	-3.644378	1.437121
O	-1.412868	0.681911	-1.359988
C	-0.144336	-1.076936	0.690735
C	1.871875	2.040767	1.608362
C	1.542803	0.780425	1.123584
C	0.901649	2.893421	2.119675
C	0.229525	0.332852	1.127682
C	-0.414637	2.431772	2.141507
C	-0.743350	1.178205	1.657818
C	-1.526501	-1.191746	0.090836
C	-2.030231	-0.256983	-0.846647
C	-2.346651	-2.240734	0.470219
N	-3.366678	-0.417387	-1.220065
N	-3.634482	-2.302591	0.005062
C	-4.193790	-1.400683	-0.830713
N	2.481646	-2.113959	-1.844817
C	2.971077	-3.277010	-1.363878
C	1.477615	-1.383283	-1.259798
N	2.374181	-3.713808	-0.241860
C	0.920455	-1.822492	-0.071270
C	1.341799	-3.073465	0.443874
H	2.894347	-1.772930	-2.704152
H	-4.219672	-3.077904	0.288553
H	1.529268	-0.049189	-2.785033
H	0.265095	0.217889	-1.618815
H	-0.986104	-3.387921	1.475609
H	-2.612210	-3.986542	1.472827
H	2.689689	-4.595827	0.140345
H	-3.732820	0.264289	-1.871792
H	-0.200189	-1.620194	1.639805
H	2.908281	2.363627	1.586042
H	2.331473	0.141322	0.743949
H	-1.196811	3.068846	2.544062
H	-1.777817	0.852635	1.690654
H	2.324827	4.432383	2.589777
H	0.918070	4.393463	3.661697
H	0.760385	5.036949	2.033343

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	1.668885
S2	C20	1.668761
C3	H42	1.094305
C3	H40	1.091534
C3	H41	1.093833
C3	C11	1.496758
N4	H29	1.008178
N4	C23	1.328493
N4	H30	1.025775
N5	C17	1.334448
N5	H31	1.020655
N5	H32	1.008971
O6	C26	1.237114
O7	C16	1.235386
C8	C12	1.522563
C8	H35	1.094981
C8	C15	1.511106
C8	C25	1.506747
C9	C11	1.389172
C9	C10	1.389878
C9	H36	1.085760
C10	H37	1.083778
C10	C12	1.387457
C11	C13	1.395065
C12	C14	1.393611
C13	C14	1.383271
C13	H38	1.086145
C14	H39	1.084987
C15	C17	1.384541
C15	C16	1.416475
C16	N18	1.396875
C17	N19	1.370659
N18	H34	1.011677
N18	C20	1.342602
N19	C20	1.350845
N19	H28	1.011892
N21	H27	1.012462
N21	C23	1.372666
N21	C22	1.350382
C22	N24	1.343876
C23	C25	1.384171
N24	C26	1.395021
N24	H33	1.011723
C25	C26	1.416982

Solvation input


CPCM Dielectric	-0.05456268Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	2.2940
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1893.76299921	Eh
Nuclear Repulsion	2655.79959299	Eh
Electronic Energy	-4549.56259220	Eh
One Electron Energy	-7875.25138463	Eh
Two Electron Energy	3325.68879243	Eh
Potential Energy	-3781.52556690	Eh
Kinetic Energy	1887.76256769	Eh
Virial Ratio	2.00317859

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10711	-5.19707	-0.08996
y	18.25726	-17.91878	0.33848
z	11.70546	-11.27337	0.43209
μ [Debye]			1.41375

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1893.76299921	Eh
Final Single Point Energy	-1893.82644801
CPCM Dielectric	-0.05456268	Eh
Nuclear Repulsion	2655.79959299	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License