/Principal_dataset/3n 3n-f_water

Title:	/Principal_dataset/3n 3n-f_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/328587
Program:	Orca 5.0.4 - RELEASE
Author:	Nesterov, Dmytro
Formula:	C10H12N6O2S2
Calculation type:	Geometry optimization
Method:	DFT ( PBE0 )

JOB |

Atomic coordinates [Å]

32
/Principal_dataset/3n 3n-f_water
S	4.206093	-4.055557	-2.119708
S	-5.772648	-1.519663	-1.327382
N	0.996271	-0.336731	-1.940872
N	-1.919696	-3.272543	1.180572
O	0.991242	-3.565799	1.543269
O	-1.478306	0.815518	-1.205600
C	-0.145854	-1.053990	0.722558
C	0.299582	0.356698	1.115254
C	-1.528780	-1.151353	0.118318
C	-2.070376	-0.178135	-0.746289
C	-2.318559	-2.248191	0.428780
N	-3.398869	-0.349738	-1.133289
N	-3.605322	-2.321163	-0.037769
C	-4.194699	-1.383242	-0.811590
N	2.421429	-2.121674	-1.859425
C	2.968577	-3.247396	-1.351127
C	1.411928	-1.404123	-1.266971
N	2.426705	-3.657692	-0.190542
C	0.908147	-1.815655	-0.045073
C	1.400231	-3.020720	0.501829
H	2.792532	-1.800283	-2.744866
H	-4.169492	-3.125140	0.205344
H	1.373643	-0.142163	-2.854693
H	0.165370	0.176575	-1.642112
H	-0.939607	-3.380897	1.431352
H	-2.535707	-4.056782	1.328704
H	2.784567	-4.511256	0.218018
H	-3.784016	0.363453	-1.738571
H	-0.214177	-1.580226	1.677053
H	0.587202	0.985934	0.276295
H	1.159984	0.275845	1.782897
H	-0.501107	0.865229	1.656695

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	C16	1.665919
S2	C14	1.665706
N3	H24	1.021341
N3	C17	1.328999
N3	H23	1.007638
N4	H25	1.017451
N4	H26	1.008188
N4	C11	1.331758
O5	C20	1.244580
O6	C10	1.244532
C7	C9	1.512306
C7	H29	1.092087
C7	C19	1.510069
C7	C8	1.530576
C8	H30	1.087435
C8	H31	1.092051
C8	H32	1.092184
C9	C10	1.409973
C9	C11	1.386792
C10	N12	1.394314
C11	N13	1.370676
N12	C14	1.343490
N12	H28	1.011606
N13	C14	1.351244
N13	H22	1.011816
N15	C16	1.350921
N15	C17	1.372943
N15	H21	1.012430
C16	N18	1.344963
C17	C19	1.384265
N18	C20	1.392394
N18	H27	1.011710
C19	C20	1.411889

Solvation input


CPCM Dielectric	-0.05716061Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
N	1.8900
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1662.89459049	Eh
Nuclear Repulsion	1851.99578347	Eh
Electronic Energy	-3514.89037395	Eh
One Electron Energy	-5961.34838028	Eh
Two Electron Energy	2446.45800633	Eh
Potential Energy	-3320.92019993	Eh
Kinetic Energy	1658.02560944	Eh
Virial Ratio	2.00293661

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.12566	-2.24577	-0.12011
y	6.36975	-6.32098	0.04878
z	6.09718	-5.89920	0.19798
μ [Debye]			0.60150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1662.89459049	Eh
Final Single Point Energy	-1662.9426055
CPCM Dielectric	-0.05716061	Eh
Nuclear Repulsion	1851.99578347	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License