/GSH GSH-H_tc_249_OptFreq

Title:	/GSH GSH-H_tc_249_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302601
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_249_OptFreq
N	-0.259509	3.423076	1.062369
H	-0.010704	3.907994	1.910823
C	0.016068	4.095627	-0.187919
H	-0.700235	3.832490	-0.962857
C	1.414200	3.820300	-0.723514
O	1.642910	3.454847	-1.858823
C	-0.378896	2.069212	1.237630
C	-0.711707	1.232582	-0.005157
O	-0.306647	1.553788	2.329149
N	0.012656	-0.018469	0.019769
H	-0.414314	1.755196	-0.914295
C	-2.218155	0.977082	-0.087061
H	-0.503339	-0.861125	0.221429
H	-2.740997	1.932485	-0.043818
H	-2.438981	0.505161	-1.043333
O	2.349233	4.053002	0.186366
H	3.211151	3.801780	-0.166889
H	-0.067999	5.171246	-0.022076
S	-2.787755	-0.115767	1.253344
H	-3.805775	-0.639325	0.561593
C	1.349559	-0.004932	-0.009303
O	1.995290	1.039344	-0.007717
C	2.054405	-1.350171	-0.117597
H	2.125837	-1.783522	0.882714
H	1.466285	-2.036213	-0.729905
C	3.466691	-1.166490	-0.670499
H	4.038644	-2.086418	-0.518335
H	3.944358	-0.359879	-0.108794
C	3.518871	-0.824108	-2.166356
H	3.235453	-1.678551	-2.779718
N	4.951824	-0.471329	-2.507389
H	5.120324	0.485183	-2.179149
H	5.610863	-1.110268	-2.062170
C	2.635744	0.364622	-2.559340
O	1.484515	0.210246	-2.839269
O	3.317362	1.508161	-2.535224
H	2.697886	2.282493	-2.446755
H	5.116949	-0.478511	-3.514371

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	1.446198
N1	C7	1.370371
N1	H2	1.008426
C3	C5	1.522314
C3	H18	1.091571
C3	H4	1.087594
C5	O16	1.325262
C5	O6	1.214410
C7	C8	1.534677
C7	O9	1.209254
C8	C12	1.530155
C8	N10	1.445839
C8	H11	1.090000
N10	C21	1.337288
N10	H13	1.008458
C12	S19	1.820837
C12	H14	1.089967
C12	H15	1.089004
O16	H17	0.964782
S19	H20	1.337534
C21	C23	1.522565
C21	O22	1.227796
C23	C26	1.527741
C23	H24	1.092482
C23	H25	1.091540
C26	C29	1.535427
C26	H27	1.093870
C26	H28	1.092840
C29	C34	1.532132
C29	N31	1.514632
C29	H30	1.089317
N31	H32	1.025207
N31	H38	1.020456
N31	H33	1.020194
C34	O36	1.331490
C34	O35	1.194789
O36	H37	0.995574

Total SCF energy

	Value	Units
Total Energy	-1406.21814645	Eh
Nuclear Repulsion	1944.38426828	Eh
Electronic Energy	-3350.60241473	Eh
One Electron Energy	-5774.60144081	Eh
Two Electron Energy	2423.99902608	Eh
Potential Energy	-2806.84809316	Eh
Kinetic Energy	1400.62994671	Eh
Virial Ratio	2.00398978
Dispersion correction	-0.082881925	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.80954	-2.75512	5.05442
y	-7.19649	5.26800	-1.92850
z	-5.85559	2.69264	-3.16295
μ [Debye]			15.92849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21814645	Eh
Final Single Point Energy	-1406.30709853
Nuclear Repulsion	1944.38426828	Eh
Zero point vibrational energy	0.31063439	Eh
Dispersion correction	-0.082881925	Eh


Total enthalpy	-1405.97238154	Eh
Final Gibbs free energy	-1406.03744253	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License