/Principal_dataset/3g 3g-f_dmso

Title:	/Principal_dataset/3g 3g-f_dmso
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328754
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C15H13ClN6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

39
/Principal_dataset/3g 3g-f_dmso
S	4.092311	-4.224005	-1.998041
S	-5.624372	-1.532641	-1.659632
H	1.205563	3.966254	2.406165
N	0.973827	-0.421223	-1.923829
N	-1.914149	-3.273412	1.066646
O	0.957920	-3.482279	1.698443
O	-1.389282	0.880649	-1.176119
C	-0.160104	-1.019567	0.768550
C	1.816031	2.216293	1.310773
C	1.455826	0.945559	0.892123
C	0.940484	2.968360	2.076328
C	0.220866	0.385038	1.204421
C	-0.279939	2.424846	2.440339
C	-0.617969	1.149742	2.017078
C	-1.496299	-1.128586	0.067868
C	-1.992975	-0.131384	-0.801369
C	-2.276958	-2.247911	0.297674
N	-3.292504	-0.319613	-1.277133
N	-3.523155	-2.333162	-0.264266
C	-4.082370	-1.379816	-1.041489
N	2.351509	-2.243866	-1.795035
C	2.893316	-3.348686	-1.237303
C	1.382969	-1.465054	-1.213294
N	2.381303	-3.678683	-0.039017
C	0.917983	-1.789496	0.049921
C	1.378946	-2.990613	0.645711
H	2.705948	-1.980157	-2.705969
H	-4.084583	-3.155994	-0.085835
H	1.331636	-0.267340	-2.853504
H	0.207519	0.174054	-1.599752
H	-0.962682	-3.360551	1.415227
H	-2.526447	-4.067670	1.173700
H	2.730499	-4.520203	0.400719
H	-3.657832	0.403999	-1.882187
H	-0.282566	-1.553871	1.717648
H	2.786176	2.614961	1.036791
H	2.161538	0.371054	0.307420
H	-0.969499	2.980176	3.064443
Cl	-2.128266	0.511489	2.592854

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	1.668081
S2	C20	1.668300
H3	C11	1.083906
N4	H30	1.023039
N4	C23	1.327343
N4	H29	1.007970
N5	C17	1.332141
N5	H31	1.017050
N5	H32	1.008571
O6	C26	1.235817
O7	C16	1.236565
C8	C15	1.512699
C8	H35	1.096022
C8	C12	1.519222
C8	C25	1.507146
C9	H36	1.084059
C9	C11	1.385013
C9	C10	1.385561
C10	H37	1.081648
C10	C12	1.391704
C11	C13	1.384682
C12	C14	1.396004
C13	C14	1.385390
C13	H38	1.083231
C14	Cl39	1.737781
C15	C16	1.413036
C15	C17	1.383881
C16	N18	1.396623
C17	N19	1.369690
N18	H34	1.011518
N18	C20	1.342925
N19	C20	1.351172
N19	H28	1.011974
N21	C23	1.372239
N21	C22	1.351017
N21	H27	1.012408
C22	N24	1.344226
C23	C25	1.384625
N24	C26	1.395354
N24	H33	1.011663
C25	C26	1.417792

Solvation input


CPCM Dielectric	-0.06022731Eh
Parameters:
Epsilon	46.8260
Refrac	1.4170
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	2.2940
C	1.8500
Cl	2.3800

Total SCF energy

	Value	Units
Total Energy	-2313.94730196	Eh
Nuclear Repulsion	2887.06168325	Eh
Electronic Energy	-5201.00898521	Eh
One Electron Energy	-8919.50332378	Eh
Two Electron Energy	3718.49433856	Eh
Potential Energy	-4621.40800128	Eh
Kinetic Energy	2307.46069932	Eh
Virial Ratio	2.00281114

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.05031	-7.47586	0.57445
y	3.53812	-3.39219	0.14593
z	-1.56673	1.34239	-0.22434
μ [Debye]			1.61083

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2313.94730196	Eh
Final Single Point Energy	-2314.01006502
CPCM Dielectric	-0.06022731	Eh
Nuclear Repulsion	2887.06168325	Eh

Report data

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