/opt/SH2_novo cys-sh2

Title:	/opt/SH2_novo cys-sh2
Browse item:	https://iochem-bd.iciq.es:443/browse/handle/100/101874
Program:	Orca 3.0.3 - RELEASE
Author:	Dias da Silva, Gabriela
Formula:	C8H18N2O4SeS2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( B3LYP/G )

JOB |

Atomic coordinates [Å]

35
/opt/SH2_novo cys-sh2
C	0.652243	0.390225	-0.428975
C	1.787062	0.798712	-1.362373
C	-0.400940	1.494972	-0.330930
H	1.132651	0.258677	0.548277
H	-1.158227	1.203471	0.402080
H	-0.901202	1.588790	-1.296733
Se	1.129324	3.308842	2.433219
C	2.775280	2.269307	2.108152
H	2.839916	1.481874	2.856408
H	2.758989	1.872086	1.099168
H	3.595937	2.969484	2.242443
S	0.251652	3.163519	0.056801
N	0.028374	-0.839171	-0.926330
H	0.651384	-1.633989	-0.826741
H	-0.817326	-1.045066	-0.405378
O	2.951555	0.818074	-1.037686
O	1.363325	1.123677	-2.593196
H	2.136473	1.401898	-3.108257
S	2.003965	3.694932	4.770531
C	1.308673	5.378807	4.962885
H	2.086734	5.992991	5.421561
H	1.092100	5.813391	3.984557
C	0.063881	5.437793	5.844304
H	0.234787	4.814466	6.734978
C	-1.159834	4.865051	5.147414
N	-0.250266	6.838689	6.172372
H	-1.051162	6.885905	6.793368
H	0.535944	7.262016	6.654305
O	-2.237599	4.908157	5.965459
H	-3.005673	4.584866	5.469129
O	-1.226593	4.433903	4.023385
C	-0.053458	1.844102	2.996097
H	0.149352	1.660131	4.046456
H	-1.067970	2.200186	2.847526
H	0.154991	0.969718	2.386807

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
C1	H4	1.096867
C1	C2	1.525093
C1	C3	1.529468
C1	N13	1.465602
C2	O17	1.341671
C2	O16	1.209066
C3	S12	1.833101
C3	H5	1.093508
C3	H6	1.091714
Se7	S12	2.537477
Se7	S19	2.525290
Se7	C8	1.973695
Se7	C32	1.965011
C8	H10	1.084481
C8	H11	1.087088
C8	H9	1.088171
N13	H15	1.014393
N13	H14	1.014788
O17	H18	0.969769
S19	C20	1.831902
C20	H21	1.092238
C20	H22	1.092196
C20	C23	1.526396
C23	C25	1.520252
C23	N26	1.472694
C23	H24	1.100475
C25	O29	1.353748
C25	O31	1.205731
N26	H27	1.014544
N26	H28	1.014688
O29	H30	0.969948
C32	H34	1.085405
C32	H33	1.085464
C32	H35	1.085925

Total SCF energy

	Value	Units
Total Energy	-3923.97697320	Eh
Nuclear Repulsion	2136.15087150	Eh
Electronic Energy	-6060.12784470	Eh
One Electron Energy	-9691.98138023	Eh
Two Electron Energy	3631.85353553	Eh
Potential Energy	-7859.85367209	Eh
Kinetic Energy	3935.87669889	Eh
Virial Ratio	1.99697660

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.44792	6.65886	-0.78906
y	-8.88874	8.13427	-0.75447
z	2.90473	-1.62861	1.27612
μ [Debye]			4.26866

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3923.9769732	Eh
Dispersion correction	-0.07828314	Eh
Final Single Point Energy	-3924.05785561	Eh
Nuclear Repulsion	2136.1508715	Eh
Zero point vibrational energy	0.27652228	Eh


Total enthalpy	-3923.75890556	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03654283	Eh
Rotational entropy	0.01533377	Eh
Translational entropy	0.02064275	Eh
Final entropy	0.07251935	Eh
Final Gibbs free energy	-3923.83142491	Eh

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