/opt/Se_cys2 sp_Se_cys2

Title:	/opt/Se_cys2 sp_Se_cys2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101890
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C8H18N2O4SeS2
Calculation type:	Single point
Method:	DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

35
/opt/Se_cys2 sp_Se_cys2
Se	0.497329	-1.255573	0.045907
S	2.562628	0.076711	0.635803
S	-1.520652	-2.589872	-0.654392
C	1.807210	1.728850	0.310864
H	1.428118	2.165312	1.231849
H	0.959969	1.599094	-0.369390
C	2.797344	2.717456	-0.291834
H	3.545623	3.024738	0.436060
C	2.008167	3.956250	-0.899840
C	-2.718274	-1.587299	0.323693
H	-2.759691	-1.931927	1.354681
H	-2.399902	-0.538559	0.330250
C	-4.127228	-1.684208	-0.231126
H	-4.496446	-2.707659	-0.197962
C	-5.090044	-0.691113	0.552705
N	3.501983	2.086992	-1.475462
H	2.982817	2.476852	-2.236038
H	4.450675	2.394352	-1.549719
N	-4.149224	-1.205876	-1.671540
H	-4.757840	-1.758892	-2.240539
H	-4.554294	-0.297869	-1.564579
O	1.549073	4.731794	-0.068645
O	-5.299972	-1.008249	1.719941
O	1.946073	3.905699	-2.157934
O	-5.446914	0.286131	-0.153650
C	1.613169	-2.682755	-0.718892
H	1.136422	-3.636602	-0.510173
H	1.661009	-2.502187	-1.790768
H	2.600882	-2.613707	-0.273745
C	0.371747	-1.944125	1.891313
H	-0.235389	-1.231161	2.445633
H	-0.107858	-2.917985	1.851606
H	1.374813	-1.982150	2.304607
H	3.477692	1.088885	-1.418957
H	-3.236276	-1.204427	-2.079612

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Se1	S3	2.518535
Se1	C30	1.973676
Se1	S2	2.527532
Se1	C26	1.966435
S2	C4	1.845482
S3	C10	1.842851
C4	H6	1.094257
C4	C7	1.523467
C4	H5	1.087393
C7	N16	1.514918
C7	H8	1.088197
C7	C9	1.589680
C9	O24	1.260639
C9	O22	1.226018
C10	H11	1.087851
C10	C13	1.517355
C10	H12	1.096020
C13	H14	1.088519
C13	N19	1.517919
C13	C15	1.589856
C15	O23	1.227634
C15	O25	1.257497
N16	H17	1.000000
N16	H18	1.000000
N16	H34	1.000000
N19	H35	0.999999
N19	H21	1.000000
N19	H20	1.000000
C26	H29	1.085588
C26	H28	1.088031
C26	H27	1.086589
C30	H32	1.086278
C30	H31	1.088211
C30	H33	1.085541

Solvation input


Parameters:
Epsilon	78.3550
Refractive Index	1.0000
Radii (Å):
Se	1.9000
S	1.8000
C	1.7000
H	1.2000
N	1.5500
O	1.5200

Total SCF energy

	Value	Units
Total Energy	-3924.06055865	Eh
Nuclear Repulsion	2021.61579381	Eh
Electronic Energy	-5945.67635246	Eh
One Electron Energy	-9458.75092306	Eh
Two Electron Energy	3513.07457060	Eh
Potential Energy	-7859.99341661	Eh
Kinetic Energy	3935.93285796	Eh
Virial Ratio	1.99698361

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.52253	7.92215	5.39962
y	4.20628	-10.58768	-6.38140
z	-3.66562	0.23924	-3.42638
μ [Debye]			22.96332

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3924.06055865	Eh
Dispersion correction	-0.07490255	Eh
Final Single Point Energy	-3924.13546119	Eh
Nuclear Repulsion	2021.61579381	Eh

Report data

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