/Principal_dataset/3a 3a-f_water

Title:	/Principal_dataset/3a 3a-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328914
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/3a 3a-f_water
S	4.183483	-4.106758	-2.087928
S	-5.737960	-1.515962	-1.414877
Cl	1.329254	4.454568	2.692093
N	1.059685	-0.315448	-1.915491
N	-1.959496	-3.239664	1.222267
O	0.957058	-3.552185	1.556256
O	-1.423481	0.779872	-1.259178
C	-0.146944	-1.050954	0.714139
C	1.889709	2.074533	1.549581
C	1.543605	0.816711	1.075478
C	0.910631	2.876376	2.105031
C	0.235598	0.356551	1.143714
C	-0.400497	2.437849	2.203114
C	-0.725095	1.181519	1.724138
C	-1.523620	-1.157962	0.100409
C	-2.035678	-0.198884	-0.798669
C	-2.330586	-2.235489	0.430736
N	-3.356953	-0.365209	-1.205530
N	-3.607225	-2.305449	-0.060510
C	-4.170403	-1.381859	-0.871522
N	2.438921	-2.137372	-1.837825
C	2.957962	-3.275949	-1.326908
C	1.439856	-1.400491	-1.254146
N	2.399032	-3.677091	-0.170452
C	0.916707	-1.807119	-0.037713
C	1.382604	-3.019942	0.515991
H	2.825941	-1.821962	-2.718555
H	-4.183898	-3.099090	0.187379
H	1.452179	-0.115289	-2.821774
H	0.233089	0.207882	-1.617502
H	-0.981335	-3.365257	1.472048
H	-2.589175	-4.011671	1.379463
H	2.737631	-4.537584	0.240265
H	-3.723349	0.336361	-1.835761
H	-0.214476	-1.583569	1.668411
H	2.913252	2.422202	1.484228
H	2.319729	0.190487	0.652213
H	-1.158916	3.070270	2.647728
H	-1.751870	0.840997	1.802016

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	1.664721
S2	C20	1.664468
Cl3	C11	1.735101
N4	H30	1.022709
N4	C23	1.326358
N4	H29	1.007702
N5	C17	1.331389
N5	H31	1.017331
N5	H32	1.008564
O6	C26	1.243593
O7	C16	1.242907
C8	C15	1.511076
C8	H35	1.094931
C8	C12	1.520508
C8	C25	1.506128
C9	H36	1.082952
C9	C11	1.382053
C9	C10	1.388048
C10	C12	1.388267
C10	H37	1.083364
C11	C13	1.385995
C12	C14	1.392981
C13	C14	1.383166
C13	H38	1.082976
C14	H39	1.084568
C15	C16	1.410807
C15	C17	1.386137
C16	N18	1.392468
C17	N19	1.369680
N18	H34	1.011750
N18	C20	1.344187
N19	C20	1.352009
N19	H28	1.011863
N21	C23	1.371789
N21	C22	1.351591
N21	H27	1.012400
C22	N24	1.345626
C23	C25	1.385186
N24	C26	1.391465
N24	H33	1.011823
C25	C26	1.412299

Solvation input


CPCM Dielectric	-0.07299407Eh
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	-2313.94490074	Eh
Nuclear Repulsion	2782.74745176	Eh
Electronic Energy	-5096.69235251	Eh
One Electron Energy	-8710.26685371	Eh
Two Electron Energy	3613.57450120	Eh
Potential Energy	-4621.39887105	Eh
Kinetic Energy	2307.45397031	Eh
Virial Ratio	2.00281303

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.28224	1.79962	-0.48262
y	-8.27859	7.24951	-1.02908
z	-1.73701	1.51311	-0.22389
μ [Debye]			2.94460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2313.94490074	Eh
Final Single Point Energy	-2314.00437683
CPCM Dielectric	-0.07299407	Eh
Nuclear Repulsion	2782.74745176	Eh

Report data

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