/Principal_dataset/3o 3o-f_dmso

Title:	/Principal_dataset/3o 3o-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328578
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H18N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

41
/Principal_dataset/3o 3o-f_dmso
S	4.033195	-4.163591	-2.521751
S	-5.926587	-1.600110	-1.105117
N	0.870146	-0.400801	-2.246372
N	-1.908712	-3.242469	1.226058
O	0.942644	-3.623084	1.242404
O	-1.594852	0.642730	-1.494233
C	-0.152123	-1.079857	0.484690
C	0.263044	0.367995	0.807547
C	-1.577044	-1.207618	-0.009013
C	-2.162875	-0.291433	-0.914901
C	-2.353973	-2.265575	0.433374
N	-3.523315	-0.468678	-1.184183
N	-3.675370	-2.344097	0.073316
C	-4.307320	-1.455996	-0.723283
N	2.268262	-2.214811	-2.212508
C	2.824104	-3.339873	-1.716039
C	1.293309	-1.476825	-1.585846
N	2.317192	-3.739315	-0.537668
C	0.840510	-1.865935	-0.338876
C	1.322278	-3.088042	0.192872
H	2.609133	-1.903427	-3.113620
H	-4.229753	-3.120227	0.411467
H	1.193216	-0.235599	-3.186995
H	0.019004	0.083544	-1.943204
H	-0.905006	-3.378896	1.355147
H	-2.515115	-4.016268	1.450597
H	2.681105	-4.595845	-0.140999
H	-3.944566	0.201051	-1.814504
H	-0.148987	-1.583977	1.452729
H	0.596283	0.898796	-0.084173
C	1.334505	0.530238	1.892627
H	-0.635665	0.888778	1.151654
C	2.723644	0.073822	1.469040
C	0.939037	-0.103084	3.219147
H	1.394716	1.613480	2.058955
H	2.784850	-1.012260	1.364956
H	3.465618	0.370184	2.216858
H	3.018693	0.521346	0.515709
H	0.972138	-1.195951	3.174415
H	-0.071737	0.189682	3.519826
H	1.625462	0.205939	4.012616

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	C16	1.670205
S2	C14	1.669908
N3	H23	1.008185
N3	C17	1.331611
N3	H24	1.025155
N4	C11	1.334514
N4	H25	1.021128
N4	H26	1.008418
O5	C20	1.237703
O6	C10	1.237310
C7	C19	1.510463
C7	C8	1.540414
C7	H29	1.091442
C7	C9	1.513428
C8	H30	1.089937
C8	H32	1.094213
C8	C31	1.533542
C9	C11	1.385135
C9	C10	1.415354
C10	N12	1.398115
C11	N13	1.371823
N12	H28	1.011580
N12	C14	1.342345
N13	H22	1.011961
N13	C14	1.350057
N15	H21	1.012500
N15	C17	1.373995
N15	C16	1.349521
C16	N18	1.343530
C17	C19	1.382522
N18	C20	1.395600
N18	H27	1.011644
C19	C20	1.417181
C31	H35	1.097590
C31	C34	1.522218
C31	C33	1.522317
C33	H36	1.092773
C33	H38	1.093696
C33	H37	1.094343
C34	H41	1.093740
C34	H39	1.094283
C34	H40	1.094433

Solvation input


CPCM Dielectric	-0.05395527Eh
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	-1780.73583428	Eh
Nuclear Repulsion	2343.38200376	Eh
Electronic Energy	-4124.11783805	Eh
One Electron Energy	-7099.22796725	Eh
Two Electron Energy	2975.11012921	Eh
Potential Energy	-3555.78273687	Eh
Kinetic Energy	1775.04690259	Eh
Virial Ratio	2.00320495

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.32834	-12.31080	0.01754
y	13.81497	-13.43176	0.38321
z	18.26709	-17.81358	0.45351
μ [Debye]			1.50981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1780.73583428	Eh
Final Single Point Energy	-1780.79143804
CPCM Dielectric	-0.05395527	Eh
Nuclear Repulsion	2343.38200376	Eh

Report data

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