/GSH GSH-H_cc_301_OptFreq

Title:	/GSH GSH-H_cc_301_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303207
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_301_OptFreq
N	-1.204972	-0.908201	-2.725075
H	-1.101591	-1.380557	-3.610089
C	-1.870152	0.360978	-2.728770
H	-2.747514	0.336865	-3.380408
C	-0.993335	1.509852	-3.198485
O	0.175394	1.437267	-3.507756
C	-0.800339	-1.676932	-1.673622
C	-0.856054	-1.145481	-0.222803
O	-0.325567	-2.778463	-1.866059
N	-0.031846	0.037836	-0.046412
H	-0.419215	-1.969703	0.339353
C	-2.249999	-0.900416	0.361167
H	-0.468038	0.946854	-0.042367
H	-2.159557	-0.886715	1.446786
H	-2.650945	0.065303	0.052545
O	-1.679677	2.643862	-3.245412
H	-1.096860	3.353157	-3.552195
H	-2.251331	0.618091	-1.744665
S	-3.362894	-2.230038	-0.166590
H	-4.428957	-1.792852	0.512009
C	1.328271	0.074429	-0.025520
O	1.931569	1.133156	-0.032837
C	2.069173	-1.256357	0.044237
H	1.931138	-1.655212	1.053053
H	1.643011	-1.986726	-0.643737
C	3.560347	-1.046004	-0.198823
H	4.120074	-1.890039	0.210711
H	3.860822	-0.135687	0.326176
C	3.947543	-0.905688	-1.676962
H	3.919807	-1.872689	-2.179129
N	5.346053	-0.348000	-1.771069
H	5.191630	0.616590	-2.145578
H	5.807176	-0.308667	-0.863997
C	3.115144	0.094770	-2.491669
O	3.607955	1.139084	-2.853215
O	1.920396	-0.359766	-2.743295
H	1.315468	0.327793	-3.138539
H	5.938335	-0.859689	-2.421949

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.432932
N1	C7	1.363902
N1	H2	1.008493
C3	C5	1.519655
C3	H4	1.093150
C3	H18	1.086217
C5	O16	1.326366
C5	O6	1.211134
C7	C8	1.546098
C7	O9	1.214830
C8	C12	1.531065
C8	N10	1.452815
C8	H11	1.089123
N10	C21	1.360770
N10	H13	1.008263
C12	S19	1.812445
C12	H15	1.090238
C12	H14	1.089466
O16	H17	0.967931
S19	H20	1.337205
C21	C23	1.524727
C21	O22	1.218575
C23	C26	1.525427
C23	H24	1.093549
C23	H25	1.090120
C26	C29	1.534439
C26	H28	1.092971
C26	H27	1.092432
C29	C34	1.535432
C29	N31	1.508543
C29	H30	1.089969
N31	H32	1.046201
N31	H33	1.018313
N31	H38	1.017973
C34	O36	1.302821
C34	O35	1.210029
O36	H37	0.997443

Total SCF energy

	Value	Units
Total Energy	-1406.22180766	Eh
Nuclear Repulsion	1917.35352449	Eh
Electronic Energy	-3323.57533215	Eh
One Electron Energy	-5719.49423563	Eh
Two Electron Energy	2395.91890348	Eh
Potential Energy	-2806.84870388	Eh
Kinetic Energy	1400.62689622	Eh
Virial Ratio	2.00399458
Dispersion correction	-0.082443823	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.70083	-4.03038	3.67045
y	-2.10037	2.47270	0.37232
z	6.44859	-6.43432	0.01427
μ [Debye]			9.37750

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22180766	Eh
Final Single Point Energy	-1406.3092836
Nuclear Repulsion	1917.35352449	Eh
Zero point vibrational energy	0.31015117	Eh
Dispersion correction	-0.082443823	Eh


Total enthalpy	-1405.97546842	Eh
Final Gibbs free energy	-1406.04097843	Eh

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