/GSH GSH-H_ct_038_OptFreq

Title:	/GSH GSH-H_ct_038_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303095
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_038_OptFreq
N	-1.135549	-2.877684	-1.846872
H	-1.557935	-3.404594	-1.097221
C	-1.317125	-3.338929	-3.203328
H	-0.482347	-3.011730	-3.822018
C	-2.617330	-2.822156	-3.800528
O	-3.469640	-2.236314	-3.186610
C	-0.870066	-1.582064	-1.612290
C	-0.910838	-1.151427	-0.136758
O	-0.598656	-0.781958	-2.499148
N	-0.027291	-0.016183	0.077306
H	-0.598452	-1.981636	0.498176
C	-2.336202	-0.749234	0.269534
H	-0.436655	0.906001	0.030435
H	-2.298680	-0.337180	1.278613
H	-2.714388	0.025689	-0.398606
O	-2.696216	-3.121757	-5.098671
H	-3.543687	-2.798759	-5.434228
H	-1.333659	-4.428870	-3.219767
S	-3.499393	-2.128393	0.331254
H	-3.806669	-2.136093	-0.973635
C	1.309250	-0.025586	0.008883
O	1.942722	1.040212	0.009367
C	2.015195	-1.367829	-0.026151
H	1.981469	-1.771647	0.990108
H	1.466972	-2.072479	-0.650645
C	3.477820	-1.312579	-0.484739
H	3.846085	-2.336458	-0.534129
H	4.092239	-0.789334	0.251416
C	3.710603	-0.671340	-1.868083
H	4.621526	-1.062478	-2.319423
N	3.859454	0.815394	-1.713274
H	3.133789	1.105056	-0.980065
H	4.791458	1.058787	-1.386389
C	2.530235	-1.002968	-2.777329
O	2.255232	-2.136749	-3.049206
O	1.835035	0.079857	-3.114716
H	0.911953	-0.184327	-3.320886
H	3.667371	1.307250	-2.584255

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	1.444192
N1	C7	1.343183
N1	H2	1.008970
C3	C5	1.521261
C3	H18	1.090190
C3	H4	1.089353
C5	O16	1.334601
C5	O6	1.202721
C7	C8	1.537630
C7	O9	1.224888
C8	C12	1.535739
C8	N10	1.454393
C8	H11	1.090859
N10	C21	1.338324
N10	H13	1.010049
C12	S19	1.805243
C12	H15	1.090844
C12	H14	1.090613
O16	H17	0.967023
S19	H20	1.340602
C21	C23	1.516971
C21	O22	1.239844
C23	C26	1.533828
C23	H24	1.094070
C23	H25	1.089529
C26	C29	1.542406
C26	H28	1.092346
C26	H27	1.089214
C29	C34	1.526425
C29	N31	1.502165
C29	H30	1.089255
N31	H32	1.071489
N31	H38	1.018541
N31	H33	1.017215
C34	O36	1.330279
C34	O35	1.197916
O36	H37	0.982028

Total SCF energy

	Value	Units
Total Energy	-1406.24791037	Eh
Nuclear Repulsion	1914.88660824	Eh
Electronic Energy	-3321.13451860	Eh
One Electron Energy	-5714.01459105	Eh
Two Electron Energy	2392.88007245	Eh
Potential Energy	-2806.91000793	Eh
Kinetic Energy	1400.66209756	Eh
Virial Ratio	2.00398798
Dispersion correction	-0.083780005	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.90857	-8.08948	3.81909
y	1.52426	-0.57046	0.95380
z	4.84177	-4.51665	0.32512
μ [Debye]			10.03957

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24791037	Eh
Final Single Point Energy	-1406.33772671
Nuclear Repulsion	1914.88660824	Eh
Zero point vibrational energy	0.31074743	Eh
Dispersion correction	-0.083780005	Eh


Total enthalpy	-1406.00354535	Eh
Final Gibbs free energy	-1406.06799161	Eh

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