/GSH GSH-H_tc_130_OptFreq

Title:	/GSH GSH-H_tc_130_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302714
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_130_OptFreq
N	0.045501	3.561156	0.448340
H	-0.019019	4.185854	1.242304
C	1.286459	3.780181	-0.297132
H	1.449423	4.861203	-0.334376
C	1.228741	3.314700	-1.740715
O	2.101233	2.669344	-2.275824
C	-0.390815	2.294808	0.857986
C	-0.632421	1.248136	-0.236735
O	-0.734262	2.095455	1.997318
N	0.075589	0.004896	-0.007967
H	-0.305934	1.644242	-1.196482
C	-2.144830	0.987779	-0.361086
H	-0.477376	-0.826683	0.144885
H	-2.677232	1.937325	-0.315107
H	-2.347971	0.548517	-1.338776
O	0.151079	3.680884	-2.430167
H	-0.464623	4.150079	-1.850110
H	2.146588	3.313112	0.172486
S	-2.833738	-0.182827	0.829303
H	-2.469714	0.486279	1.930285
C	1.409815	0.012558	0.120910
O	2.029355	1.068274	0.218526
C	2.131046	-1.316171	0.002164
H	1.780289	-1.998492	0.779959
H	1.815405	-1.775723	-0.940519
C	3.660767	-1.223252	0.083364
H	4.070349	-2.166482	-0.285170
H	3.972369	-1.141833	1.123988
C	4.343051	-0.048186	-0.646894
H	4.330292	0.828867	-0.005548
N	3.693258	0.368936	-1.932809
H	3.093387	-0.359210	-2.314405
H	3.121707	1.230989	-1.828946
C	5.793416	-0.353106	-1.004398
O	6.234798	-0.185801	-2.112882
O	6.478820	-0.789747	0.041426
H	7.397333	-0.946046	-0.222778
H	4.448764	0.529045	-2.613996

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	1.464130
N1	C7	1.400649
N1	H2	1.012319
C3	C5	1.517872
C3	H4	1.093871
C3	H18	1.085595
C5	O16	1.330710
C5	O6	1.209987
C7	C8	1.533724
C7	O9	1.206555
C8	C12	1.539685
C8	N10	1.448882
C8	H11	1.088397
N10	C21	1.340458
N10	H13	1.010276
C12	S19	1.806084
C12	H15	1.090915
C12	H14	1.089589
O16	H17	0.967315
S19	H20	1.338797
C21	C23	1.516508
C21	O22	1.227964
C23	C26	1.534690
C23	H25	1.095203
C23	H24	1.092501
C26	C29	1.542585
C26	H27	1.092363
C26	H28	1.089322
C29	C34	1.524580
C29	N31	1.499933
C29	H30	1.086605
N31	H33	1.039516
N31	H38	1.029777
N31	H32	1.017673
C34	O36	1.324455
C34	O35	1.204801
O36	H37	0.968452

Total SCF energy

	Value	Units
Total Energy	-1406.22257178	Eh
Nuclear Repulsion	1870.14838029	Eh
Electronic Energy	-3276.37095207	Eh
One Electron Energy	-5624.05076312	Eh
Two Electron Energy	2347.67981105	Eh
Potential Energy	-2806.87233956	Eh
Kinetic Energy	1400.64976778	Eh
Virial Ratio	2.00397873
Dispersion correction	-0.081807851	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.54203	-0.37795	2.16407
y	-3.01948	2.33816	-0.68132
z	-1.19899	0.32002	-0.87898
μ [Debye]			6.18446

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22257178	Eh
Final Single Point Energy	-1406.3103132
Nuclear Repulsion	1870.14838029	Eh
Zero point vibrational energy	0.31140676	Eh
Dispersion correction	-0.081807851	Eh


Total enthalpy	-1405.97400758	Eh
Final Gibbs free energy	-1406.03937077	Eh

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