/GSH GSH-H_tc_174_OptFreq

Title:	/GSH GSH-H_tc_174_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302674
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_174_OptFreq
N	0.285647	3.227662	-1.597734
H	0.583494	3.454467	-2.537545
C	0.923689	4.045595	-0.589293
H	0.629197	5.090298	-0.713463
C	2.437604	3.973404	-0.706057
O	3.032708	3.396044	-1.584729
C	-0.035013	1.911440	-1.520621
C	-0.723976	1.254823	-0.301637
O	0.115369	1.192144	-2.507080
N	0.003604	0.018743	-0.027914
H	-1.691822	0.961030	-0.715673
C	-1.008164	2.033370	0.979829
H	-0.481285	-0.853753	-0.148099
H	-1.456900	1.327325	1.680136
H	-0.097341	2.389590	1.456297
O	3.022673	4.660056	0.268260
H	3.981652	4.624150	0.149003
H	0.640790	3.756651	0.414583
S	-2.265613	3.318621	0.801648
H	-1.723472	3.975673	-0.227401
C	1.347641	0.018943	-0.021137
O	1.980646	1.076595	0.019280
C	2.036250	-1.308496	-0.228726
H	2.993631	-1.288303	0.292844
H	1.440499	-2.122310	0.187859
C	2.233117	-1.571078	-1.733301
H	1.280941	-1.474048	-2.263297
H	2.564204	-2.599968	-1.869812
C	3.282085	-0.703427	-2.430889
H	4.215424	-0.716184	-1.860986
N	2.876549	0.730331	-2.545178
H	1.897062	0.842368	-2.864129
H	2.895759	1.186055	-1.620379
C	3.617160	-1.278865	-3.808806
O	3.686556	-2.449293	-4.029299
O	3.861166	-0.310291	-4.709097
H	4.106575	-0.724197	-5.548826
H	3.486292	1.244414	-3.178135

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	1.446743
N1	C7	1.356912
N1	H2	1.011631
C3	C5	1.520126
C3	H4	1.092496
C3	H18	1.082260
C5	O16	1.327814
C5	O6	1.208122
C7	C8	1.546524
C7	O9	1.230082
C8	C12	1.526124
C8	N10	1.460202
C8	H11	1.092916
N10	C21	1.344054
N10	H13	1.005391
C12	S19	1.806875
C12	H14	1.091006
C12	H15	1.087894
O16	H17	0.967033
S19	H20	1.335880
C21	C23	1.509758
C21	O22	1.233271
C23	C26	1.539952
C23	H25	1.091217
C23	H24	1.090423
C26	C29	1.529634
C26	H27	1.094052
C26	H28	1.089435
C29	C34	1.530379
C29	N31	1.494384
C29	H30	1.093652
N31	H32	1.036184
N31	H33	1.031168
N31	H38	1.018186
C34	O36	1.344693
C34	O35	1.193036
O36	H37	0.967827

Total SCF energy

	Value	Units
Total Energy	-1406.23904920	Eh
Nuclear Repulsion	1909.56634037	Eh
Electronic Energy	-3315.80538957	Eh
One Electron Energy	-5702.41748079	Eh
Two Electron Energy	2386.61209123	Eh
Potential Energy	-2806.91302585	Eh
Kinetic Energy	1400.67397665	Eh
Virial Ratio	2.00397314
Dispersion correction	-0.084106917	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.03028	0.35573	1.38602
y	-4.23805	3.73817	-0.49988
z	2.35968	-2.84113	-0.48145
μ [Debye]			3.93997

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2390492	Eh
Final Single Point Energy	-1406.3283074
Nuclear Repulsion	1909.56634037	Eh
Zero point vibrational energy	0.31167886	Eh
Dispersion correction	-0.084106917	Eh


Total enthalpy	-1405.99284386	Eh
Final Gibbs free energy	-1406.05779754	Eh

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