/GSH GSH-H_ct_185_OptFreq

Title:	/GSH GSH-H_ct_185_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302950
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_185_OptFreq
N	-2.001854	-1.478775	2.148722
H	-2.735901	-0.847015	1.863912
C	-2.128053	-2.007292	3.484029
H	-2.183725	-3.100153	3.470901
C	-3.397372	-1.433801	4.097325
O	-4.112762	-0.674062	3.508720
C	-0.947681	-1.764150	1.367623
C	-0.928164	-1.073552	-0.008134
O	-0.038977	-2.504840	1.709329
N	0.061028	-0.008860	-0.008423
H	-1.878746	-0.562310	-0.167348
C	-0.803135	-2.161218	-1.094949
H	-0.298457	0.932286	0.011313
H	-0.199461	-2.987758	-0.722818
H	-1.795760	-2.567799	-1.286092
O	-3.674493	-1.828521	5.346272
H	-3.010038	-2.438059	5.683451
H	-1.263901	-1.732857	4.096864
S	-0.037274	-1.674040	-2.652153
H	-0.966444	-0.807712	-3.069854
C	1.421194	-0.028815	-0.042176
O	2.054141	1.011775	-0.062693
C	2.164565	-1.352755	-0.059518
H	2.453648	-1.581769	0.968716
H	1.545294	-2.174591	-0.388736
C	3.396815	-1.174906	-0.943703
H	4.075688	-0.475525	-0.449694
H	3.109952	-0.723397	-1.897441
C	4.133071	-2.489871	-1.211216
H	4.261245	-3.076097	-0.301433
N	5.495632	-2.185423	-1.788149
H	5.389707	-2.264007	-2.814951
H	5.806446	-1.248351	-1.533342
C	3.451916	-3.307888	-2.309080
O	3.890288	-3.322356	-3.432468
O	2.367136	-3.932489	-1.893562
H	1.938546	-4.363213	-2.649506
H	6.204410	-2.858028	-1.497418

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	1.441631
N1	C7	1.342697
N1	H2	1.009486
C3	C5	1.521905
C3	H18	1.094367
C3	H4	1.094357
C5	O16	1.338831
C5	O6	1.198099
C7	C8	1.539485
C7	O9	1.221117
C8	C12	1.542665
C8	N10	1.453296
C8	H11	1.091020
N10	C21	1.360731
N10	H13	1.007658
C12	S19	1.802434
C12	H15	1.089563
C12	H14	1.089069
O16	H17	0.962666
S19	H20	1.337294
C21	C23	1.518459
C21	O22	1.218142
C23	C26	1.527041
C23	H24	1.092374
C23	H25	1.080414
C26	C29	1.530611
C26	H28	1.093511
C26	H27	1.092725
C29	C34	1.529192
C29	N31	1.510666
C29	H30	1.089860
N31	H32	1.035238
N31	H33	1.019625
N31	H38	1.019455
C34	O36	1.318912
C34	O35	1.205977
O36	H37	0.969878

Total SCF energy

	Value	Units
Total Energy	-1406.20705393	Eh
Nuclear Repulsion	1794.61686413	Eh
Electronic Energy	-3200.82391807	Eh
One Electron Energy	-5474.55084045	Eh
Two Electron Energy	2273.72692238	Eh
Potential Energy	-2806.82829760	Eh
Kinetic Energy	1400.62124367	Eh
Virial Ratio	2.00398809
Dispersion correction	-0.078129229	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.77587	-5.37378	5.40209
y	-2.37454	0.24840	-2.12614
z	-2.76470	1.06234	-1.70235
μ [Debye]			15.37757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20705393	Eh
Final Single Point Energy	-1406.28997218
Nuclear Repulsion	1794.61686413	Eh
Zero point vibrational energy	0.30965937	Eh
Dispersion correction	-0.078129229	Eh


Total enthalpy	-1405.95533843	Eh
Final Gibbs free energy	-1406.02265656	Eh

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