/GSH GSH-H_cc_091_OptFreq

Title:	/GSH GSH-H_cc_091_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303414
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_cc_091_OptFreq
N	-0.581884	-3.557597	-0.736934
H	-0.360015	-4.359428	-0.164563
C	-0.664423	-3.820459	-2.146755
H	-1.104949	-4.813012	-2.279081
C	0.677094	-3.802964	-2.882100
O	1.713572	-3.442343	-2.383302
C	-0.577330	-2.430210	0.049523
C	-0.953128	-1.014790	-0.441557
O	-0.349397	-2.550696	1.231924
N	0.002259	-0.012975	-0.006996
H	-1.855143	-0.846274	0.157573
C	-1.405723	-0.741420	-1.881718
H	-0.371715	0.921815	0.066797
H	-2.199314	-1.426329	-2.178624
H	-1.839922	0.256831	-1.892685
O	0.649171	-4.198714	-4.152337
H	-0.231618	-4.467806	-4.437173
H	-1.327674	-3.130661	-2.665136
S	-0.092219	-0.741059	-3.140040
H	-0.360541	0.448043	-3.685675
C	1.370799	-0.002220	-0.003569
O	1.968675	1.060918	0.009498
C	2.113510	-1.319564	0.060849
H	1.921828	-1.744189	1.047503
H	1.701278	-2.040990	-0.642775
C	3.618879	-1.178134	-0.139042
H	4.076029	-2.169502	-0.088348
H	4.058275	-0.582323	0.658896
C	4.012136	-0.504539	-1.447476
H	3.755359	0.555290	-1.398444
N	3.237294	-1.069830	-2.608672
H	3.134323	-2.091817	-2.562921
H	2.275286	-0.705726	-2.620314
C	5.507391	-0.603371	-1.715848
O	6.334763	-0.587253	-0.858979
O	5.772082	-0.670390	-3.039899
H	6.731877	-0.684836	-3.161312
H	3.697536	-0.829886	-3.486971

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	1.436490
N1	C7	1.374604
N1	H2	1.009835
C3	C5	1.529937
C3	H4	1.093954
C3	H18	1.088321
C5	O16	1.330752
C5	O6	1.205460
C7	C8	1.544603
C7	O9	1.210183
C8	C12	1.534157
C8	N10	1.450945
C8	H11	1.095895
N10	C21	1.368587
N10	H13	1.009522
C12	S19	1.818974
C12	H14	1.089514
C12	H15	1.088648
O16	H17	0.964018
S19	H20	1.335544
C21	C23	1.513659
C21	O22	1.219791
C23	C26	1.525154
C23	H24	1.091116
C23	H25	1.088796
C26	C29	1.523280
C26	H27	1.092871
C26	H28	1.088469
C29	C34	1.522360
C29	N31	1.506091
C29	H30	1.091593
N31	H33	1.028672
N31	H32	1.028180
N31	H38	1.020198
C34	O36	1.351911
C34	O35	1.191230
O36	H37	0.967552

Total SCF energy

	Value	Units
Total Energy	-1406.20388259	Eh
Nuclear Repulsion	1930.16544759	Eh
Electronic Energy	-3336.36933018	Eh
One Electron Energy	-5743.34180393	Eh
Two Electron Energy	2406.97247375	Eh
Potential Energy	-2806.84921459	Eh
Kinetic Energy	1400.64533199	Eh
Virial Ratio	2.00396856
Dispersion correction	-0.085401246	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68883	4.31289	-1.37594
y	-0.40301	-0.40257	-0.80558
z	-2.77227	-0.50063	-3.27289
μ [Debye]			9.25367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20388259	Eh
Final Single Point Energy	-1406.29433328
Nuclear Repulsion	1930.16544759	Eh
Zero point vibrational energy	0.31080341	Eh
Dispersion correction	-0.085401246	Eh


Total enthalpy	-1405.9592486	Eh
Final Gibbs free energy	-1406.02483341	Eh

Report data

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