/Principal_dataset/3h 3h-f_dmso

Title:	/Principal_dataset/3h 3h-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328745
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H12Cl2N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3h 3h-f_dmso
S	4.092260	-4.218294	-2.004679
S	-5.622749	-1.526752	-1.657896
Cl	1.351945	4.552104	2.572381
N	0.978174	-0.412388	-1.912964
N	-1.915985	-3.280198	1.064882
O	0.954347	-3.493280	1.692190
O	-1.387091	0.882933	-1.159560
C	-0.159840	-1.025167	0.773957
C	1.821349	2.210783	1.308762
C	1.454507	0.939774	0.901045
C	0.930950	2.952662	2.061343
C	0.219437	0.379674	1.208461
C	-0.291765	2.426293	2.433339
C	-0.622291	1.148588	2.013865
C	-1.496345	-1.132251	0.073441
C	-1.991968	-0.131180	-0.791756
C	-2.277735	-2.252101	0.299395
N	-3.290513	-0.316764	-1.269779
N	-3.523364	-2.334024	-0.263868
C	-4.081338	-1.377448	-1.038350
N	2.354073	-2.237036	-1.792587
C	2.893687	-3.345959	-1.240490
C	1.385542	-1.460720	-1.208069
N	2.379494	-3.682402	-0.044731
C	0.919323	-1.791523	0.053160
C	1.377678	-2.996850	0.642785
H	2.709984	-1.968587	-2.701604
H	-4.085521	-3.157192	-0.089030
H	1.337907	-0.253065	-2.841025
H	0.208778	0.178919	-1.588995
H	-0.964446	-3.369613	1.412935
H	-2.528923	-4.074411	1.169017
H	2.726441	-4.527483	0.390027
H	-3.655282	0.409635	-1.871862
H	-0.280452	-1.560522	1.722888
H	2.790182	2.613520	1.041578
H	2.167282	0.365631	0.325065
H	-0.976817	2.991791	3.051144
Cl	-2.131053	0.518973	2.589858

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	1.667792
S2	C20	1.667956
Cl3	C11	1.731072
N4	H30	1.023020
N4	C23	1.327338
N4	H29	1.008012
N5	C17	1.331847
N5	H31	1.017134
N5	H32	1.008619
O6	C26	1.235679
O7	C16	1.236762
C8	C15	1.512758
C8	H35	1.096185
C8	C12	1.518625
C8	C25	1.507131
C9	H36	1.082692
C9	C11	1.381873
C9	C10	1.384294
C10	H37	1.081407
C10	C12	1.390545
C11	C13	1.382200
C12	C14	1.395855
C13	C14	1.384823
C13	H38	1.082020
C14	Cl39	1.733363
C15	C16	1.412923
C15	C17	1.384084
C16	N18	1.396126
C17	N19	1.369514
N18	H34	1.011541
N18	C20	1.343136
N19	C20	1.351368
N19	H28	1.012025
N21	C23	1.371999
N21	C22	1.351186
N21	H27	1.012447
C22	N24	1.344406
C23	C25	1.384734
N24	C26	1.395097
N24	H33	1.011706
C25	C26	1.417942

Solvation input


CPCM Dielectric	-0.05803035Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
Cl	2.3800
N	1.8900
O	2.2940
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2773.33561600	Eh
Nuclear Repulsion	3225.32252844	Eh
Electronic Energy	-5998.65814444	Eh
One Electron Energy	-10228.99229383	Eh
Two Electron Energy	4230.33414940	Eh
Potential Energy	-5540.64684826	Eh
Kinetic Energy	2767.31123226	Eh
Virial Ratio	2.00217698

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.97801	-2.67335	0.30467
y	-12.60824	11.83809	-0.77015
z	-8.85125	8.34216	-0.50909
μ [Debye]			2.47107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2773.335616	Eh
Final Single Point Energy	-2773.48006791
CPCM Dielectric	-0.05803035	Eh
Nuclear Repulsion	3225.32252844	Eh

Report data

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