/GSH GSH-H_ct_292_OptFreq

Title:	/GSH GSH-H_ct_292_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302849
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_ct_292_OptFreq
N	-0.589078	-1.745498	-2.226065
H	-0.066744	-0.897178	-2.358125
C	-0.647367	-2.706316	-3.297996
H	-1.638703	-3.154889	-3.354035
C	0.372784	-3.820131	-3.127521
O	1.337800	-3.770684	-2.406865
C	-0.996517	-2.128955	-0.994092
C	-0.912113	-1.100658	0.139692
O	-1.471096	-3.221409	-0.760606
N	-0.034755	0.039739	-0.117045
H	-0.567265	-1.644852	1.020975
C	-2.331214	-0.596281	0.407313
H	-0.464858	0.956023	-0.077321
H	-2.716405	-0.091840	-0.480656
H	-2.953653	-1.461654	0.621805
O	0.082673	-4.858525	-3.911837
H	0.758391	-5.537319	-3.781890
H	-0.447209	-2.205576	-4.246236
S	-2.302950	0.549583	1.814722
H	-3.565098	0.972488	1.692573
C	1.296483	0.060018	-0.079801
O	1.900889	1.151244	-0.127635
C	2.088493	-1.223837	0.028175
H	2.632211	-1.142352	0.974125
H	1.449943	-2.101061	0.107665
C	3.069362	-1.483313	-1.137584
H	2.540136	-2.015294	-1.925990
H	3.840295	-2.168414	-0.779563
C	3.744639	-0.283853	-1.787825
H	4.564195	-0.631468	-2.421526
N	4.308955	0.662439	-0.770702
H	3.417662	1.019024	-0.264772
H	4.945745	0.191342	-0.132812
C	2.804118	0.510706	-2.697783
O	1.768550	0.092249	-3.130708
O	3.324859	1.708091	-2.986638
H	2.721343	2.188024	-3.571376
H	4.789639	1.444469	-1.211871

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	1.440696
N1	C7	1.353072
N1	H2	1.004947
C3	C5	1.519985
C3	H18	1.090854
C3	H4	1.089544
C5	O16	1.333258
C5	O6	1.205424
C7	C8	1.532966
C7	O9	1.213753
C8	C12	1.529662
C8	N10	1.461566
C8	H11	1.091662
N10	C21	1.331913
N10	H13	1.012987
C12	S19	1.815104
C12	H14	1.091477
C12	H15	1.087340
O16	H17	0.966562
S19	H20	1.336707
C21	C23	1.512357
C21	O22	1.248346
C23	C26	1.545453
C23	H24	1.094116
C23	H25	1.087928
C26	C29	1.522339
C26	H28	1.091733
C26	H27	1.088425
C29	C34	1.530989
C29	N31	1.499487
C29	H30	1.092742
N31	H32	1.085137
N31	H38	1.018459
N31	H33	1.017024
C34	O36	1.337288
C34	O35	1.197886
O36	H37	0.967722

Total SCF energy

	Value	Units
Total Energy	-1406.24110793	Eh
Nuclear Repulsion	1901.98424392	Eh
Electronic Energy	-3308.22535185	Eh
One Electron Energy	-5688.35412621	Eh
Two Electron Energy	2380.12877437	Eh
Potential Energy	-2806.88827579	Eh
Kinetic Energy	1400.64716786	Eh
Virial Ratio	2.00399383
Dispersion correction	-0.082381460	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.67362	-2.80408	3.86954
y	1.58372	0.49266	2.07638
z	1.13059	-1.72271	-0.59212
μ [Debye]			11.26314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24110793	Eh
Final Single Point Energy	-1406.32892537
Nuclear Repulsion	1901.98424392	Eh
Zero point vibrational energy	0.31013642	Eh
Dispersion correction	-0.082381460	Eh


Total enthalpy	-1405.99533724	Eh
Final Gibbs free energy	-1406.06117852	Eh

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