/GSH GSH-H_cc_115_OptFreq

Title:	/GSH GSH-H_cc_115_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303390
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_115_OptFreq
N	-1.795916	-1.155040	2.579830
H	-1.656711	-1.525653	3.507825
C	-3.101926	-0.616459	2.232392
H	-3.629428	-1.240848	1.511491
C	-3.038684	0.801563	1.662312
O	-3.847122	1.224862	0.894610
C	-0.802636	-1.468670	1.704596
C	-0.976499	-1.071693	0.226684
O	0.225641	-2.011462	2.066381
N	-0.033795	0.005280	-0.096782
H	-1.955329	-0.634652	0.046510
C	-0.909101	-2.326016	-0.643085
H	-0.418014	0.936741	-0.002397
H	-0.952588	-2.045740	-1.695738
H	-0.007291	-2.901632	-0.464566
O	-1.980975	1.545984	2.056806
H	-1.460386	1.050577	2.700556
H	-3.705554	-0.580812	3.140477
S	-2.336925	-3.393116	-0.318186
H	-1.802349	-4.052012	0.716560
C	1.302203	0.023977	-0.228641
O	1.870906	1.129005	-0.259017
C	2.080103	-1.266370	-0.375063
H	1.936944	-1.854330	0.533995
H	1.623474	-1.835492	-1.184878
C	3.564303	-1.105869	-0.712580
H	3.694579	-0.507492	-1.618738
H	3.949473	-2.101144	-0.937112
C	4.454101	-0.525300	0.395768
H	4.172472	-0.932209	1.367773
N	4.333489	0.961617	0.439058
H	5.042240	1.354230	-0.188075
H	3.332349	1.201289	0.119266
C	5.923482	-0.829055	0.119406
O	6.692611	0.013842	-0.259425
O	6.209461	-2.108383	0.322212
H	7.141376	-2.263562	0.109212
H	4.514367	1.336875	1.366955

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	1.454801
N1	C7	1.360516
N1	H2	1.008914
C3	C5	1.529633
C3	H18	1.090988
C3	H4	1.089871
C5	O16	1.352234
C5	O6	1.192527
C7	C8	1.540144
C7	O9	1.217729
C8	C12	1.527863
C8	N10	1.467376
C8	H11	1.087003
N10	C21	1.342619
N10	H13	1.012004
C12	S19	1.811889
C12	H14	1.090195
C12	H15	1.084649
O16	H17	0.964808
S19	H20	1.338139
C21	C23	1.513791
C21	O22	1.243154
C23	C26	1.530532
C23	H24	1.092052
C23	H25	1.090051
C26	C29	1.535329
C26	H27	1.093686
C26	H28	1.090570
C29	C34	1.525688
C29	N31	1.492429
C29	H30	1.090726
N31	H33	1.077957
N31	H32	1.024582
N31	H38	1.017118
C34	O36	1.326497
C34	O35	1.202309
O36	H37	0.968460

Total SCF energy

	Value	Units
Total Energy	-1406.22801209	Eh
Nuclear Repulsion	1799.23990104	Eh
Electronic Energy	-3205.46791313	Eh
One Electron Energy	-5481.97118274	Eh
Two Electron Energy	2276.50326961	Eh
Potential Energy	-2806.85102968	Eh
Kinetic Energy	1400.62301759	Eh
Virial Ratio	2.00400179
Dispersion correction	-0.080145787	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.21877	-2.61709	3.60168
y	-2.70371	2.28664	-0.41707
z	-0.76346	1.69498	0.93152
μ [Debye]			9.51522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22801209	Eh
Final Single Point Energy	-1406.31335038
Nuclear Repulsion	1799.23990104	Eh
Zero point vibrational energy	0.31024429	Eh
Dispersion correction	-0.080145787	Eh


Total enthalpy	-1405.97909992	Eh
Final Gibbs free energy	-1406.0455323	Eh

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