/Principal_dataset/3h 3h-f_water

Title:	/Principal_dataset/3h 3h-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328728
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_water
S	4.082709	-4.235715	-1.980284
S	-5.618083	-1.501396	-1.680963
Cl	1.340129	4.539205	2.598417
N	0.914435	-0.481393	-1.962279
N	-1.916760	-3.284365	1.018416
O	1.043496	-3.405733	1.773264
O	-1.405523	0.928033	-1.119102
C	-0.165501	-1.021568	0.767488
C	1.802352	2.219797	1.295290
C	1.439101	0.950444	0.879154
C	0.920164	2.944557	2.074196
C	0.214797	0.379213	1.206668
C	-0.293288	2.406828	2.461180
C	-0.621500	1.132209	2.031910
C	-1.497166	-1.121381	0.057634
C	-2.004187	-0.107652	-0.778649
C	-2.278078	-2.245207	0.270571
N	-3.294793	-0.289001	-1.268263
N	-3.521289	-2.325247	-0.295963
C	-4.082286	-1.358123	-1.056650
N	2.327099	-2.268706	-1.800006
C	2.893369	-3.352209	-1.222544
C	1.357111	-1.489694	-1.222776
N	2.411737	-3.652414	-0.002134
C	0.917077	-1.788944	0.055871
C	1.422577	-2.951842	0.681126
H	2.659555	-2.027016	-2.725216
H	-4.080967	-3.152443	-0.132692
H	1.282495	-0.331078	-2.888177
H	0.186064	0.146774	-1.623940
H	-0.980975	-3.359350	1.400233
H	-2.535019	-4.074058	1.122398
H	2.782424	-4.473762	0.458080
H	-3.661188	0.450139	-1.853835
H	-0.295935	-1.555214	1.715596
H	2.761795	2.635269	1.015131
H	2.144081	0.386940	0.282132
H	-0.971412	2.961198	3.096135
Cl	-2.119865	0.480632	2.610304

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	1.664116
S2	C20	1.664021
Cl3	C11	1.730341
N4	H30	1.019604
N4	C23	1.326461
N4	H29	1.007646
N5	C17	1.330290
N5	H31	1.013460
N5	H32	1.008301
O6	C26	1.241968
O7	C16	1.243765
C8	C15	1.512345
C8	H35	1.095765
C8	C12	1.516474
C8	C25	1.505736
C9	H36	1.082422
C9	C11	1.382110
C9	C10	1.384333
C10	H37	1.082113
C10	C12	1.390140
C11	C13	1.382525
C12	C14	1.395500
C13	C14	1.384431
C13	H38	1.081825
C14	Cl39	1.733260
C15	C16	1.408576
C15	C17	1.384973
C16	N18	1.392219
C17	N19	1.368554
N18	H34	1.011666
N18	C20	1.344599
N19	H28	1.012003
N19	C20	1.352291
N21	C23	1.371470
N21	C22	1.352074
N21	H27	1.012400
C22	N24	1.345917
C23	C25	1.384962
N24	C26	1.391432
N24	H33	1.011839
C25	C26	1.413791

Solvation input


CPCM Dielectric	-0.07019596Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
Cl	2.3800
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2773.38616845	Eh
Nuclear Repulsion	3212.42288029	Eh
Electronic Energy	-5985.80904874	Eh
One Electron Energy	-10203.62197652	Eh
Two Electron Energy	4217.81292779	Eh
Potential Energy	-5540.05607202	Eh
Kinetic Energy	2766.66990357	Eh
Virial Ratio	2.00242756

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.84575	-2.66984	0.17591
y	-12.58832	11.60315	-0.98516
z	-9.10197	8.34049	-0.76149
μ [Debye]			3.19636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2773.38616845	Eh
Final Single Point Energy	-2773.47165411
CPCM Dielectric	-0.07019596	Eh
Nuclear Repulsion	3212.42288029	Eh

Report data

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