/GSH GSH-H_tc_313_OptFreq

Title:	/GSH GSH-H_tc_313_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302540
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_313_OptFreq
N	-0.667047	1.523646	-2.453398
H	-0.584270	2.186733	-3.206294
C	-0.897512	0.140763	-2.797364
H	-1.046139	0.093816	-3.877410
C	-2.132734	-0.477130	-2.157113
O	-2.104924	-1.464690	-1.462764
C	-0.554520	2.105307	-1.218664
C	-0.787115	1.220524	0.021031
O	-0.337288	3.291679	-1.117114
N	0.032455	0.011080	0.015337
H	-1.824154	0.881626	-0.019077
C	-0.618228	2.030297	1.306373
H	-0.447798	-0.873414	-0.032330
H	-0.579510	1.335343	2.146187
H	0.308351	2.597166	1.279488
O	-3.247845	0.189890	-2.454417
H	-3.993106	-0.250018	-2.022556
H	-0.053161	-0.500700	-2.545880
S	-2.015706	3.121957	1.642952
H	-1.720953	4.027451	0.705083
C	1.378092	0.040604	-0.015579
O	2.033644	1.065038	-0.082683
C	2.056841	-1.331231	0.080298
H	2.026367	-1.629805	1.132461
H	1.495680	-2.082955	-0.476038
C	3.498564	-1.208472	-0.402681
H	3.845978	-0.216432	-0.097033
H	3.544287	-1.244680	-1.495469
C	4.444096	-2.257287	0.180399
H	4.389314	-2.271682	1.268775
N	5.859818	-1.920011	-0.224273
H	6.074116	-2.512387	-1.044414
H	5.953307	-0.932613	-0.463519
C	4.217431	-3.656051	-0.388670
O	4.955884	-4.119760	-1.220893
O	3.144886	-4.236666	0.114898
H	3.026456	-5.109207	-0.290814
H	6.538133	-2.144470	0.503484

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	1.443535
N1	C7	1.369511
N1	H2	1.006672
C3	C5	1.522329
C3	H4	1.091235
C3	H18	1.089792
C5	O16	1.332958
C5	O6	1.207547
C7	C8	1.540709
C7	O9	1.210364
C8	C12	1.528515
C8	N10	1.460987
C8	H11	1.091746
N10	C21	1.346316
N10	H13	1.007594
C12	S19	1.804980
C12	H14	1.090756
C12	H15	1.086560
O16	H17	0.967180
S19	H20	1.336562
C21	C23	1.533566
C21	O22	1.218079
C23	C26	1.525419
C23	H24	1.094131
C23	H25	1.090642
C26	C29	1.527752
C26	H27	1.094651
C26	H28	1.094343
C29	C34	1.527009
C29	N31	1.510557
C29	H30	1.089849
N31	H32	1.034149
N31	H33	1.020262
N31	H38	1.019864
C34	O36	1.319488
C34	O35	1.205377
O36	H37	0.969513

Total SCF energy

	Value	Units
Total Energy	-1406.20815893	Eh
Nuclear Repulsion	1784.60111111	Eh
Electronic Energy	-3190.80927004	Eh
One Electron Energy	-5455.13331966	Eh
Two Electron Energy	2264.32404962	Eh
Potential Energy	-2806.81732047	Eh
Kinetic Energy	1400.60916154	Eh
Virial Ratio	2.00399754
Dispersion correction	-0.077788994	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.55348	-6.30033	6.25315
y	-6.12780	1.22755	-4.90024
z	0.50587	-0.76260	-0.25674
μ [Debye]			20.20372

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20815893	Eh
Final Single Point Energy	-1406.29063084
Nuclear Repulsion	1784.60111111	Eh
Zero point vibrational energy	0.30993897	Eh
Dispersion correction	-0.077788994	Eh


Total enthalpy	-1405.95557347	Eh
Final Gibbs free energy	-1406.02277612	Eh

Report data

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