/GSH GSH-H_tc_198_OptFreq

Title:	/GSH GSH-H_tc_198_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302650
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_198_OptFreq
N	-0.346788	3.177304	1.807195
H	-0.063412	3.574016	2.695949
C	-0.782375	4.147251	0.824022
H	-0.153152	4.135990	-0.069533
C	-0.675015	5.524513	1.453976
O	-0.260329	5.719256	2.564222
C	-0.169218	1.864553	1.642337
C	-0.658505	1.244087	0.325525
O	0.322348	1.161665	2.531393
N	0.040047	0.008553	0.071414
H	-0.453852	1.941377	-0.488207
C	-2.172929	0.989148	0.385458
H	-0.448791	-0.832524	0.343157
H	-2.695096	1.896692	0.682897
H	-2.526342	0.718427	-0.609962
O	-1.095773	6.467923	0.613180
H	-1.009989	7.328054	1.047583
H	-1.817771	3.997697	0.510771
S	-2.665763	-0.386569	1.451219
H	-2.186785	0.108326	2.599637
C	1.383829	-0.003268	0.018866
O	2.039049	1.036801	-0.042916
C	2.051303	-1.363886	0.077204
H	1.367934	-2.105999	0.496273
H	2.267409	-1.671503	-0.948825
C	3.359908	-1.335855	0.869357
H	4.084198	-0.681909	0.377637
H	3.784450	-2.339086	0.874598
C	3.198920	-0.896897	2.329476
H	2.349565	-1.408101	2.788556
N	2.973529	0.577239	2.461015
H	3.637710	0.935380	3.156819
H	3.111232	1.033239	1.549537
C	4.433716	-1.204189	3.174590
O	5.027983	-0.352661	3.782634
O	4.736563	-2.494698	3.160434
H	5.511692	-2.643553	3.721244
H	1.989270	0.805355	2.711810

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	1.448158
N1	C7	1.334925
N1	H2	1.013689
C3	C5	1.518295
C3	H4	1.092927
C3	H18	1.092034
C5	O16	1.331915
C5	O6	1.201056
C7	C8	1.535700
C7	O9	1.235358
C8	C12	1.536901
C8	N10	1.441906
C8	H11	1.090989
N10	C21	1.344861
N10	H13	1.010058
C12	S19	1.808682
C12	H15	1.090436
C12	H14	1.088469
O16	H17	0.967414
S19	H20	1.339106
C21	C23	1.516643
C21	O22	1.230802
C23	C26	1.529947
C23	H25	1.092733
C23	H24	1.092403
C26	C29	1.533150
C26	H27	1.092717
C26	H28	1.089374
C29	C34	1.527536
C29	N31	1.497057
C29	H30	1.092469
N31	H38	1.041010
N31	H33	1.028441
N31	H32	1.026423
C34	O36	1.325643
C34	O35	1.203317
O36	H37	0.968241

Total SCF energy

	Value	Units
Total Energy	-1406.25901162	Eh
Nuclear Repulsion	1823.19267710	Eh
Electronic Energy	-3229.45168872	Eh
One Electron Energy	-5530.13473038	Eh
Two Electron Energy	2300.68304166	Eh
Potential Energy	-2806.92943879	Eh
Kinetic Energy	1400.67042717	Eh
Virial Ratio	2.00398994
Dispersion correction	-0.079919240	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.61412	-0.60061	1.01350
y	-5.03926	4.13877	-0.90050
z	-5.24447	4.83503	-0.40945
μ [Debye]			3.59979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25901162	Eh
Final Single Point Energy	-1406.34441641
Nuclear Repulsion	1823.1926771	Eh
Zero point vibrational energy	0.3110234	Eh
Dispersion correction	-0.079919240	Eh


Total enthalpy	-1406.00935979	Eh
Final Gibbs free energy	-1406.07497201	Eh

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