/GSH GSH-H_cc_274_OptFreq

Title:	/GSH GSH-H_cc_274_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303233
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_274_OptFreq
N	-2.246684	-1.675377	2.740386
H	-2.172467	-1.899126	3.721000
C	-3.498891	-1.120862	2.284692
H	-3.819897	-1.557298	1.334611
C	-3.458378	0.391492	2.103193
O	-2.450918	1.036052	1.959556
C	-1.044570	-1.612851	2.115093
C	-1.014562	-1.237453	0.624870
O	-0.005475	-1.885405	2.687503
N	-0.079198	-0.131342	0.441185
H	-1.968416	-0.832450	0.299135
C	-0.764935	-2.496354	-0.203818
H	-0.503794	0.770824	0.614070
H	0.089348	-3.055220	0.169308
H	-1.647110	-3.128692	-0.102220
O	-4.688564	0.903510	2.078750
H	-4.625423	1.855363	1.918448
H	-4.276072	-1.370371	3.005283
S	-0.548220	-2.030976	-1.942610
H	-0.661819	-3.267595	-2.439146
C	1.257081	-0.085194	0.514921
O	1.791582	1.034807	0.645689
C	2.079826	-1.346811	0.388359
H	1.827394	-1.990140	1.232710
H	1.751549	-1.855171	-0.520186
C	3.593354	-1.149476	0.293547
H	3.852266	-0.527524	-0.568751
H	4.038562	-2.128926	0.120175
C	4.265064	-0.578793	1.547838
H	3.750764	-0.944827	2.439700
N	4.152413	0.911112	1.556076
H	4.844877	1.328262	0.937554
H	3.143174	1.114475	1.174856
C	5.715375	-1.040148	1.661934
O	6.036530	-2.187483	1.596970
O	6.562985	-0.011973	1.852325
H	7.460204	-0.366755	1.930350
H	4.297790	1.305732	2.481641

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	1.443318
N1	C7	1.356458
N1	H2	1.008551
C3	C5	1.523745
C3	H4	1.093698
C3	H18	1.088814
C5	O16	1.332711
C5	O6	1.204602
C7	C8	1.537071
C7	O9	1.217233
C8	C12	1.527701
C8	N10	1.460181
C8	H11	1.086263
N10	C21	1.339107
N10	H13	1.011966
C12	S19	1.812992
C12	H15	1.090140
C12	H14	1.086901
O16	H17	0.967320
S19	H20	1.337415
C21	C23	1.511491
C21	O22	1.247876
C23	C26	1.529280
C23	H25	1.091627
C23	H24	1.091111
C26	C29	1.533010
C26	H27	1.094266
C26	H28	1.089766
C29	C34	1.526194
C29	N31	1.494180
C29	H30	1.092659
N31	H33	1.097838
N31	H32	1.017885
N31	H38	1.016627
C34	O36	1.346044
C34	O35	1.193205
O36	H37	0.967967

Total SCF energy

	Value	Units
Total Energy	-1406.23897147	Eh
Nuclear Repulsion	1825.52102835	Eh
Electronic Energy	-3231.75999982	Eh
One Electron Energy	-5535.91458532	Eh
Two Electron Energy	2304.15458550	Eh
Potential Energy	-2806.89514075	Eh
Kinetic Energy	1400.65616928	Eh
Virial Ratio	2.00398585
Dispersion correction	-0.079446772	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.18011	-0.99505	1.18506
y	-2.53021	3.57709	1.04688
z	-1.32733	1.94525	0.61793
μ [Debye]			4.31520

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23897147	Eh
Final Single Point Energy	-1406.32458098
Nuclear Repulsion	1825.52102835	Eh
Zero point vibrational energy	0.31016078	Eh
Dispersion correction	-0.079446772	Eh


Total enthalpy	-1405.9898405	Eh
Final Gibbs free energy	-1406.05603736	Eh

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