/GSH GSH-H_ct_170_OptFreq

Title:	/GSH GSH-H_ct_170_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302964
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_170_OptFreq
N	-3.036089	-1.471892	-1.138933
H	-2.843755	-2.442784	-0.945250
C	-4.393886	-1.093713	-1.448502
H	-4.403622	-0.135732	-1.966699
C	-5.241779	-0.974531	-0.191291
O	-4.876990	-1.281726	0.914502
C	-2.214214	-0.559322	-0.577719
C	-0.920133	-1.111801	0.036613
O	-2.453607	0.633018	-0.527259
N	-0.005700	0.018111	0.090611
H	-0.516040	-1.900638	-0.598597
C	-1.198156	-1.663601	1.447822
H	-0.468380	0.923129	0.074154
H	-0.247755	-1.822180	1.958497
H	-1.758531	-0.930736	2.027752
O	-6.455435	-0.498428	-0.474211
H	-6.961990	-0.449085	0.347833
H	-4.846161	-1.835159	-2.107740
S	-2.059992	-3.252060	1.465652
H	-3.301961	-2.748705	1.480006
C	1.317686	0.003992	0.080010
O	1.944170	1.087241	0.116603
C	2.031408	-1.327999	-0.021319
H	1.481888	-2.076720	0.548857
H	1.975038	-1.651839	-1.064463
C	3.487239	-1.357892	0.460964
H	3.803287	-2.400902	0.455550
H	3.548515	-1.020960	1.499436
C	4.530840	-0.587223	-0.354950
H	5.526040	-0.916897	-0.045299
N	4.435147	0.882154	-0.107675
H	4.856578	1.413889	-0.866843
H	3.337790	1.093705	-0.017060
C	4.452413	-0.894213	-1.848087
O	4.118346	-1.956676	-2.280241
O	4.846486	0.150105	-2.595244
H	4.828850	-0.106266	-3.528434
H	4.892056	1.137129	0.763840

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	1.443075
N1	C7	1.350268
N1	H2	1.008532
C3	C5	1.521087
C3	H18	1.090362
C3	H4	1.089197
C5	O16	1.334046
C5	O6	1.204250
C7	C8	1.535344
C7	O9	1.217181
C8	C12	1.540549
C8	N10	1.454581
C8	H11	1.090434
N10	C21	1.323504
N10	H13	1.016563
C12	S19	1.807286
C12	H14	1.090504
C12	H15	1.089693
O16	H17	0.966845
S19	H20	1.340171
C21	C23	1.514552
C21	O22	1.251898
C23	C26	1.533928
C23	H25	1.093709
C23	H24	1.089796
C26	C29	1.532563
C26	H28	1.093482
C26	H27	1.089856
C29	C34	1.526385
C29	N31	1.493108
C29	H30	1.093157
N31	H33	1.121230
N31	H32	1.018176
N31	H38	1.016522
C34	O36	1.343182
C34	O35	1.194649
O36	H37	0.967926

Total SCF energy

	Value	Units
Total Energy	-1406.25056882	Eh
Nuclear Repulsion	1768.05119466	Eh
Electronic Energy	-3174.30176348	Eh
One Electron Energy	-5421.06996870	Eh
Two Electron Energy	2246.76820522	Eh
Potential Energy	-2806.89760291	Eh
Kinetic Energy	1400.64703409	Eh
Virial Ratio	2.00400068
Dispersion correction	-0.078390253	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.75135	-7.18210	4.56924
y	0.19514	0.58709	0.78223
z	2.29573	-2.64991	-0.35418
μ [Debye]			11.81740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25056882	Eh
Final Single Point Energy	-1406.33394002
Nuclear Repulsion	1768.05119466	Eh
Zero point vibrational energy	0.30935283	Eh
Dispersion correction	-0.078390253	Eh


Total enthalpy	-1406.00122455	Eh
Final Gibbs free energy	-1406.06700645	Eh

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