/GSH GSH-H_tc_294_OptFreq

Title:	/GSH GSH-H_tc_294_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302559
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_294_OptFreq
N	-3.199969	1.546177	0.788270
H	-4.063228	1.143969	1.119782
C	-2.936097	2.925262	1.123412
H	-2.359489	3.427773	0.341837
C	-2.163994	3.083082	2.427453
O	-1.512238	2.214260	2.941169
C	-2.277341	0.621742	0.433187
C	-0.908747	1.142520	-0.032536
O	-2.515418	-0.571147	0.402460
N	-0.048198	-0.029659	-0.033811
H	-0.518120	1.858856	0.687201
C	-1.039197	1.775441	-1.434856
H	-0.562164	-0.904343	-0.006056
H	-0.809026	1.025343	-2.187753
H	-2.063923	2.105771	-1.603163
O	-2.274170	4.328794	2.900505
H	-1.745630	4.395124	3.707443
H	-3.880967	3.461456	1.196420
S	-0.011413	3.256119	-1.683721
H	0.968948	2.899284	-0.846994
C	1.268484	0.000699	-0.018456
O	1.915702	1.073191	0.002509
C	2.024903	-1.310164	-0.056127
H	2.741159	-1.269689	0.768187
H	1.364734	-2.153873	0.141762
C	2.756759	-1.567825	-1.393995
H	2.059687	-1.989944	-2.116871
H	3.530571	-2.318438	-1.222505
C	3.378068	-0.353457	-2.084216
H	4.064468	-0.685655	-2.866206
N	4.144437	0.501998	-1.119841
H	3.386070	0.859361	-0.436700
H	4.869604	-0.023931	-0.638190
C	2.312356	0.520983	-2.756561
O	1.250820	0.093064	-3.104034
O	2.732877	1.777846	-2.913100
H	1.975095	2.329182	-3.181107
H	4.563235	1.300483	-1.593842

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	1.443546
N1	C7	1.353479
N1	H2	1.008408
C3	C5	1.523671
C3	H4	1.093551
C3	H18	1.088859
C5	O16	1.337055
C5	O6	1.201475
C7	C8	1.536606
C7	O9	1.216803
C8	C12	1.544056
C8	N10	1.454149
C8	H11	1.088002
N10	C21	1.317121
N10	H13	1.014891
C12	S19	1.819528
C12	H15	1.089729
C12	H14	1.087419
O16	H17	0.966904
S19	H20	1.337367
C21	C23	1.513919
C21	O22	1.252825
C23	C26	1.546575
C23	H24	1.092774
C23	H25	1.089416
C26	C29	1.528764
C26	H28	1.091611
C26	H27	1.089332
C29	C34	1.533765
C29	N31	1.499715
C29	H30	1.092249
N31	H32	1.081439
N31	H38	1.018650
N31	H33	1.017082
C34	O36	1.334559
C34	O35	1.196123
O36	H37	0.974696

Total SCF energy

	Value	Units
Total Energy	-1406.23823603	Eh
Nuclear Repulsion	1910.61098240	Eh
Electronic Energy	-3316.84921843	Eh
One Electron Energy	-5705.51902927	Eh
Two Electron Energy	2388.66981084	Eh
Potential Energy	-2806.89016991	Eh
Kinetic Energy	1400.65193388	Eh
Virial Ratio	2.00398836
Dispersion correction	-0.083848506	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.02225	-6.07969	3.94256
y	-5.96960	5.28473	-0.68487
z	-2.10630	1.65822	-0.44808
μ [Debye]			10.23483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23823603	Eh
Final Single Point Energy	-1406.32870084
Nuclear Repulsion	1910.6109824	Eh
Zero point vibrational energy	0.31104408	Eh
Dispersion correction	-0.083848506	Eh


Total enthalpy	-1405.99385852	Eh
Final Gibbs free energy	-1406.05832403	Eh

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