/GSH GSH-H_tc_091_OptFreq

Title:	/GSH GSH-H_tc_091_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302752
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_tc_091_OptFreq
N	-1.381350	1.920166	2.045173
H	-2.104705	1.973165	2.746534
C	-0.019980	2.094851	2.473797
H	0.649946	2.246644	1.630937
C	0.545301	0.950871	3.300212
O	1.730049	0.694863	3.380277
C	-1.815977	1.393328	0.859534
C	-0.774084	1.195041	-0.253945
O	-2.976981	1.100380	0.684393
N	0.015068	0.003387	0.042458
H	-0.076754	2.030171	-0.279563
C	-1.463094	1.070423	-1.611125
H	-0.459932	-0.881869	-0.036993
H	-2.176756	0.246424	-1.593162
H	-2.037966	1.972103	-1.813660
O	-0.382569	0.278781	3.968135
H	0.045875	-0.387021	4.523906
H	0.057872	2.987400	3.102667
S	-0.312964	0.726278	-2.960050
H	0.299202	1.916434	-2.966081
C	1.353857	-0.000968	0.045579
O	2.003588	1.055533	0.029639
C	2.036022	-1.351347	0.080152
H	1.291057	-2.147849	0.067582
H	2.599030	-1.437467	-0.851980
C	2.960385	-1.596455	1.283021
H	3.275202	-2.638966	1.237583
H	2.412973	-1.468415	2.218370
C	4.249827	-0.778787	1.368708
H	4.848123	-1.167347	2.196851
N	3.984626	0.662750	1.653820
H	3.335397	1.016417	0.894660
H	3.447725	0.770925	2.522699
C	5.114953	-0.920734	0.118495
O	5.140711	-1.907618	-0.553042
O	5.861798	0.176052	-0.092289
H	6.421886	0.027039	-0.867539
H	4.845349	1.203598	1.681571

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	1.437902
N1	C7	1.368283
N1	H2	1.008939
C3	C5	1.520261
C3	H18	1.094615
C3	H4	1.087315
C5	O16	1.326186
C5	O6	1.214734
C7	C8	1.537756
C7	O9	1.210134
C8	C12	1.527155
C8	N10	1.459676
C8	H11	1.088287
N10	C21	1.338800
N10	H13	1.007778
C12	S19	1.805778
C12	H14	1.090234
C12	H15	1.088359
O16	H17	0.967335
S19	H20	1.338378
C21	C23	1.513297
C21	O22	1.240403
C23	C26	1.536691
C23	H25	1.092367
C23	H24	1.090663
C26	C29	1.529243
C26	H28	1.091298
C26	H27	1.089956
C29	C34	1.526966
C29	N31	1.493201
C29	H30	1.093050
N31	H32	1.059671
N31	H33	1.027091
N31	H38	1.016922
C34	O36	1.343558
C34	O35	1.193970
O36	H37	0.967944

Total SCF energy

	Value	Units
Total Energy	-1406.24814583	Eh
Nuclear Repulsion	1876.85265064	Eh
Electronic Energy	-3283.10079646	Eh
One Electron Energy	-5637.14481443	Eh
Two Electron Energy	2354.04401797	Eh
Potential Energy	-2806.90907984	Eh
Kinetic Energy	1400.66093401	Eh
Virial Ratio	2.00398898
Dispersion correction	-0.081229025	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.20376	-1.34869	2.85507
y	-0.32253	0.47339	0.15086
z	3.68418	-1.37066	2.31353
μ [Debye]			9.34835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24814583	Eh
Final Single Point Energy	-1406.3339572
Nuclear Repulsion	1876.85265064	Eh
Zero point vibrational energy	0.31107111	Eh
Dispersion correction	-0.081229025	Eh


Total enthalpy	-1405.99921425	Eh
Final Gibbs free energy	-1406.06479057	Eh

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