/Principal_dataset/3k 3k-f_water

Title:	/Principal_dataset/3k 3k-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328655
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C13H12N6O3S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

36
/Principal_dataset/3k 3k-f_water
S	4.083726	-4.391930	-2.049221
S	-5.670896	-1.273161	-1.398460
H	-0.414325	3.130562	2.319884
N	1.111913	-0.479807	-2.025946
N	-1.935678	-3.131496	1.207415
O	0.976373	-3.503131	1.632734
O	-1.267235	0.857947	-1.288417
C	-0.050299	-1.015267	0.676545
C	1.458495	2.292033	1.428068
C	1.625006	0.988772	0.864208
C	0.175163	2.363933	1.843144
C	0.426797	0.368124	0.974149
O	-0.468517	1.193395	1.580323
C	-1.435374	-1.071168	0.074359
C	-1.915910	-0.093522	-0.821272
C	-2.276855	-2.116996	0.417052
N	-3.245908	-0.211960	-1.217031
N	-3.558525	-2.140345	-0.064439
C	-4.093865	-1.196950	-0.872180
N	2.434067	-2.335734	-1.863358
C	2.920516	-3.465331	-1.302068
C	1.481172	-1.525248	-1.299683
N	2.382651	-3.774328	-0.107765
C	0.980555	-1.841564	-0.047170
C	1.407239	-3.042204	0.561752
H	2.806341	-2.090545	-2.772074
H	-4.162752	-2.911689	0.188804
H	1.495350	-0.342657	-2.947587
H	0.355671	0.131671	-1.715476
H	-0.967646	-3.275007	1.483150
H	-2.594257	-3.874089	1.385894
H	2.697208	-4.624887	0.341013
H	-3.592400	0.502343	-1.844335
H	-0.134258	-1.487036	1.662445
H	2.201440	3.070685	1.508113
H	2.520690	0.573756	0.429771

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	1.664296
S2	C19	1.664273
H3	C11	1.078192
N4	H29	1.020881
N4	H28	1.007599
N4	C22	1.325427
N5	C16	1.330521
N5	H30	1.016716
N5	H31	1.008477
O6	C25	1.243021
O7	C15	1.242697
C8	C14	1.511352
C8	H34	1.096182
C8	C24	1.506383
C8	C12	1.493305
C9	C10	1.429739
C9	H35	1.079200
C9	C11	1.350703
C10	C12	1.353882
C10	H36	1.078528
C11	O13	1.361454
C12	O13	1.360186
C14	C15	1.410270
C14	C16	1.385383
C15	N17	1.392676
C16	N18	1.369327
N17	H33	1.011828
N17	C19	1.344678
N18	C19	1.352416
N18	H27	1.012025
N20	C21	1.351913
N20	H26	1.012161
N20	C22	1.372088
C21	N23	1.345785
C22	C24	1.385447
N23	C25	1.391290
N23	H32	1.011829
C24	C25	1.412226

Solvation input


CPCM Dielectric	-0.08267612Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
H	1.2000
N	1.8900
O	1.5200
C	1.8500

Total SCF energy

	Value	Units
Total Energy	-1852.18107251	Eh
Nuclear Repulsion	2369.70815468	Eh
Electronic Energy	-4221.88922719	Eh
One Electron Energy	-7251.67345748	Eh
Two Electron Energy	3029.78423029	Eh
Potential Energy	-3697.70341891	Eh
Kinetic Energy	1845.52234640	Eh
Virial Ratio	2.00360804

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.11906	-3.00225	0.11682
y	4.97205	-5.14944	-0.17739
z	3.44629	-3.55374	-0.10745
μ [Debye]			0.60503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1852.18107251	Eh
Final Single Point Energy	-1852.33339707
CPCM Dielectric	-0.08267612	Eh
Nuclear Repulsion	2369.70815468	Eh

Report data

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