/Principal_dataset/3l 3l-f_water

Title:	/Principal_dataset/3l 3l-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328640
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C14H12N6O4S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

38
/Principal_dataset/3l 3l-f_water
S	4.090789	-4.385339	-2.041972
S	-5.675642	-1.293097	-1.380497
C	-0.609226	3.405519	2.423579
N	1.111212	-0.478713	-2.039981
N	-1.935257	-3.128249	1.235325
O	0.985488	-3.479207	1.637731
O	-1.270679	0.840854	-1.288599
C	-0.051804	-1.011752	0.666880
C	1.465912	2.281646	1.390272
C	1.624479	0.992790	0.847394
C	0.166045	2.373599	1.807668
C	0.409067	0.376009	0.961515
O	-0.477792	1.191722	1.547588
C	-1.441994	-1.077288	0.083002
C	-1.923341	-0.106775	-0.818772
C	-2.280215	-2.121354	0.438285
N	-3.251854	-0.228405	-1.212977
N	-3.562407	-2.147214	-0.040397
C	-4.098944	-1.211172	-0.856967
N	2.436650	-2.332133	-1.868040
C	2.926564	-3.457416	-1.299860
C	1.481306	-1.521403	-1.310006
N	2.390536	-3.760909	-0.102809
C	0.982688	-1.833049	-0.055775
C	1.414124	-3.027922	0.562495
H	2.807324	-2.092324	-2.778925
H	-4.166233	-2.916692	0.219650
H	1.496802	-0.344383	-2.961312
H	0.342038	0.123006	-1.741619
H	-0.965877	-3.268258	1.507978
H	-2.592382	-3.870071	1.422880
H	2.708605	-4.607598	0.350920
H	-3.600181	0.480323	-1.845679
H	-0.117398	-1.471255	1.661193
H	2.209996	3.059537	1.468650
H	2.517465	0.564862	0.421087
O	-0.173831	4.512882	2.712209
H	-1.659132	3.135860	2.630127

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	C21	1.663488
S2	C19	1.663362
C3	C11	1.430123
C3	H38	1.103486
C3	O37	1.224389
N4	C22	1.325532
N4	H28	1.007757
N4	H29	1.021134
N5	C16	1.329702
N5	H30	1.016681
N5	H31	1.008608
O6	C25	1.242385
O7	C15	1.242862
C8	C14	1.509250
C8	H34	1.097317
C8	C12	1.491674
C8	C24	1.505634
C9	C11	1.368331
C9	C10	1.407484
C9	H35	1.079314
C10	C12	1.367724
C10	H36	1.078093
C11	O13	1.370767
C12	O13	1.339921
C14	C15	1.409534
C14	C16	1.385249
C15	N17	1.391092
C16	N18	1.368876
N17	H33	1.011899
N17	C19	1.345413
N18	C19	1.353083
N18	H27	1.012090
N20	C22	1.371629
N20	C21	1.352444
N20	H26	1.012235
C21	N23	1.346241
C22	C24	1.385221
N23	C25	1.390424
N23	H32	1.011889
C24	C25	1.412840

Solvation input


CPCM Dielectric	-0.08595612Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
C	1.8500
N	1.8900
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.51618581	Eh
Nuclear Repulsion	2670.69087361	Eh
Electronic Energy	-4636.20705941	Eh
One Electron Energy	-8004.86972053	Eh
Two Electron Energy	3368.66266111	Eh
Potential Energy	-3924.67782797	Eh
Kinetic Energy	1959.16164216	Eh
Virial Ratio	2.00324350

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.09439	-1.95085	0.14354
y	0.70148	-3.21470	-2.51322
z	1.45450	-2.48012	-1.02562
μ [Debye]			6.90919

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.51618581	Eh
Final Single Point Energy	-1965.59460862
CPCM Dielectric	-0.08595612	Eh
Nuclear Repulsion	2670.69087361	Eh

Report data

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