/GSH GSH-H_ct_159_OptFreq

Title:	/GSH GSH-H_ct_159_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302975
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_ct_159_OptFreq
N	-1.569419	-2.159055	-2.441369
H	-2.464782	-2.293498	-2.007092
C	-1.480859	-2.384351	-3.864014
H	-0.442934	-2.555331	-4.145815
C	-2.007853	-1.195142	-4.651954
O	-2.518279	-0.221649	-4.163067
C	-0.658408	-1.362863	-1.832065
C	-0.928644	-1.019762	-0.349437
O	0.359477	-0.984064	-2.377527
N	-0.067640	0.073170	0.054755
H	-0.693301	-1.913342	0.235970
C	-2.380674	-0.633159	-0.047284
H	-0.488242	0.990392	-0.060911
H	-3.059061	-1.451903	-0.283825
H	-2.478290	-0.457187	1.024536
O	-1.844039	-1.379745	-5.963347
H	-2.201778	-0.609872	-6.426263
H	-2.053722	-3.270399	-4.139487
S	-2.912115	0.900869	-0.842251
H	-2.786382	0.488502	-2.114677
C	1.267290	0.088597	0.053574
O	1.870677	1.176082	0.113554
C	2.066166	-1.199859	0.028942
H	1.430466	-2.071374	-0.099903
H	2.669348	-1.145571	-0.879672
C	2.953570	-1.442921	1.266698
H	3.635140	-2.261846	1.022930
H	2.348592	-1.788090	2.105171
C	3.765531	-0.243252	1.777479
H	3.123485	0.415835	2.364407
N	4.280585	0.589095	0.657125
H	4.811682	0.035371	-0.011826
H	3.369238	0.997198	0.223987
C	4.947939	-0.660697	2.637346
O	6.077126	-0.334967	2.389355
O	4.562347	-1.407601	3.667763
H	5.340506	-1.640904	4.194598
H	4.908296	1.312581	1.004352

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	1.443094
N1	C7	1.354664
N1	H2	1.004164
C3	C5	1.520786
C3	H18	1.090476
C3	H4	1.089006
C5	O16	1.334416
C5	O6	1.203010
C7	C8	1.545617
C7	O9	1.215363
C8	C12	1.532694
C8	N10	1.448861
C8	H11	1.093880
N10	C21	1.335020
N10	H13	1.015668
C12	S19	1.807663
C12	H15	1.090547
C12	H14	1.089267
O16	H17	0.966940
S19	H20	1.343474
C21	C23	1.516222
C21	O22	1.245109
C23	C26	1.542273
C23	H25	1.091950
C23	H24	1.086395
C26	C29	1.536029
C26	H27	1.092977
C26	H28	1.090035
C29	C34	1.520434
C29	N31	1.487708
C29	H30	1.091377
N31	H33	1.088444
N31	H38	1.018833
N31	H32	1.017924
C34	O36	1.329777
C34	O35	1.201109
O36	H37	0.968255

Total SCF energy

	Value	Units
Total Energy	-1406.24734243	Eh
Nuclear Repulsion	1778.34377823	Eh
Electronic Energy	-3184.59112065	Eh
One Electron Energy	-5441.55942964	Eh
Two Electron Energy	2256.96830899	Eh
Potential Energy	-2806.90012892	Eh
Kinetic Energy	1400.65278649	Eh
Virial Ratio	2.00399425
Dispersion correction	-0.079287734	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.06326	-1.86157	2.20168
y	-6.29853	4.85621	-1.44232
z	4.54960	-2.79327	1.75633
μ [Debye]			8.04285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24734243	Eh
Final Single Point Energy	-1406.3317124
Nuclear Repulsion	1778.34377823	Eh
Zero point vibrational energy	0.31033254	Eh
Dispersion correction	-0.079287734	Eh


Total enthalpy	-1405.9980084	Eh
Final Gibbs free energy	-1406.06408357	Eh

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