/GSH GSH-H_ct_107_OptFreq

Title:	/GSH GSH-H_ct_107_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303026
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_107_OptFreq
N	-1.722700	0.142367	2.072172
H	-0.868678	0.666487	1.987659
C	-2.550975	0.345244	3.229014
H	-2.425689	1.367025	3.593561
C	-2.226961	-0.580971	4.386210
O	-1.155369	-1.114450	4.600626
C	-1.977155	-0.903339	1.251896
C	-1.099135	-1.061707	-0.003800
O	-2.888781	-1.684517	1.450869
N	-0.034492	-0.063124	-0.094702
H	-1.779897	-0.842518	-0.833375
C	-0.737187	-2.536892	-0.145248
H	-0.383796	0.872984	-0.248901
H	-1.657015	-3.074712	-0.357759
H	-0.069413	-2.696952	-0.989400
O	-3.259559	-0.722061	5.200375
H	-3.001634	-1.283594	5.944853
H	-3.599284	0.203633	2.970296
S	0.008314	-3.293175	1.324391
H	-1.134055	-3.473857	1.994061
C	1.324799	-0.011948	0.010004
O	1.880406	1.075728	0.012222
C	2.216955	-1.240118	0.080959
H	1.720635	-2.168732	-0.170234
H	2.956311	-1.048614	-0.696755
C	2.949592	-1.423301	1.428681
H	3.986659	-1.697136	1.212181
H	2.494582	-2.252916	1.971579
C	2.967589	-0.211258	2.365257
H	3.292302	0.705139	1.877755
N	3.943245	-0.536595	3.482942
H	3.557381	-1.304790	4.040324
H	4.848577	-0.820158	3.107178
C	1.616629	0.020898	3.057215
O	0.949641	1.003905	2.887094
O	1.328126	-1.000613	3.844547
H	0.368216	-0.975105	4.138524
H	4.086924	0.262367	4.102078

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	1.437178
N1	C7	1.353182
N1	H2	1.005583
C3	C5	1.517222
C3	H4	1.092075
C3	H18	1.089009
C5	O16	1.322509
C5	O6	1.216094
C7	C8	1.540380
C7	O9	1.216919
C8	C12	1.525511
C8	N10	1.462496
C8	H11	1.095297
N10	C21	1.364278
N10	H13	1.010984
C12	S19	1.813167
C12	H15	1.088179
C12	H14	1.086506
O16	H17	0.967519
S19	H20	1.336455
C21	C23	1.519664
C21	O22	1.221369
C23	C26	1.544884
C23	H25	1.090028
C23	H24	1.082477
C26	C29	1.531844
C26	H27	1.094242
C26	H28	1.090887
C29	C34	1.535511
C29	N31	1.518871
C29	H30	1.087603
N31	H32	1.024543
N31	H38	1.020937
N31	H33	1.020408
C34	O36	1.321594
C34	O35	1.200049
O36	H37	1.004241

Total SCF energy

	Value	Units
Total Energy	-1406.20716684	Eh
Nuclear Repulsion	1965.94299262	Eh
Electronic Energy	-3372.15015946	Eh
One Electron Energy	-5816.74170537	Eh
Two Electron Energy	2444.59154591	Eh
Potential Energy	-2806.84521145	Eh
Kinetic Energy	1400.63804461	Eh
Virial Ratio	2.00397613
Dispersion correction	-0.085134116	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.33195	-6.18664	4.14531
y	-2.11003	2.15971	0.04969
z	-2.77703	4.80953	2.03250
μ [Debye]			11.73560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20716684	Eh
Final Single Point Energy	-1406.30061951
Nuclear Repulsion	1965.94299262	Eh
Zero point vibrational energy	0.31163864	Eh
Dispersion correction	-0.085134116	Eh


Total enthalpy	-1405.96211365	Eh
Final Gibbs free energy	-1406.02717124	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License