/GSH GSH-H_cc_352_OptFreq

Title:	/GSH GSH-H_cc_352_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303159
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_cc_352_OptFreq
N	-3.072627	-1.133909	-1.635823
H	-3.931504	-0.642938	-1.834287
C	-2.736936	-2.262800	-2.478766
H	-2.208830	-3.034314	-1.924742
C	-1.891172	-1.838878	-3.670551
O	-0.704122	-2.080650	-3.797238
C	-2.245869	-0.449748	-0.791461
C	-0.896153	-1.090991	-0.417857
O	-2.570987	0.610351	-0.308050
N	-0.014817	0.002206	-0.076352
H	-0.506632	-1.609361	-1.296203
C	-1.098481	-2.120495	0.727143
H	-0.453797	0.912984	-0.029831
H	-0.405164	-1.888546	1.531554
H	-2.111053	-2.083505	1.125128
O	-2.578162	-1.139789	-4.554770
H	-1.997448	-0.858832	-5.276845
H	-3.664884	-2.698217	-2.848810
S	-0.754895	-3.788056	0.084090
H	-0.688355	-4.446552	1.245817
C	1.350501	-0.008192	-0.088039
O	1.999706	1.014648	-0.131798
C	2.067522	-1.352413	0.011081
H	2.629426	-1.310414	0.946081
H	1.384981	-2.197087	0.102948
C	3.059007	-1.540602	-1.134916
H	3.718733	-2.390488	-0.937709
H	3.680526	-0.648323	-1.212659
C	2.367512	-1.741538	-2.483145
H	1.697127	-0.908536	-2.700330
N	1.563655	-3.009085	-2.515347
H	2.121463	-3.700726	-3.035637
H	1.339085	-3.360066	-1.581013
C	3.382117	-1.885943	-3.611996
O	3.573060	-2.939238	-4.165587
O	4.009077	-0.750075	-3.861570
H	4.667140	-0.891042	-4.558024
H	0.669271	-2.853075	-3.015986

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	1.448322
N1	C7	1.365486
N1	H2	1.009014
C3	C5	1.521637
C3	H18	1.089774
C3	H4	1.086772
C5	O16	1.320047
C5	O6	1.218028
C7	C8	1.540294
C7	O9	1.209627
C8	C12	1.553010
C8	N10	1.445150
C8	H11	1.091754
N10	C21	1.365408
N10	H13	1.012119
C12	S19	1.819980
C12	H15	1.088606
C12	H14	1.086999
O16	H17	0.968276
S19	H20	1.337032
C21	C23	1.526720
C21	O22	1.212264
C23	C26	1.527012
C23	H24	1.091662
C23	H25	1.089851
C26	C29	1.528484
C26	H27	1.093817
C26	H28	1.090180
C29	C34	1.524658
C29	N31	1.501299
C29	H30	1.091090
N31	H38	1.036774
N31	H32	1.029669
N31	H33	1.023034
C34	O36	1.321197
C34	O35	1.205136
O36	H37	0.968487

Total SCF energy

	Value	Units
Total Energy	-1406.22267348	Eh
Nuclear Repulsion	1891.66610057	Eh
Electronic Energy	-3297.88877404	Eh
One Electron Energy	-5665.51101047	Eh
Two Electron Energy	2367.62223643	Eh
Potential Energy	-2806.87280728	Eh
Kinetic Energy	1400.65013380	Eh
Virial Ratio	2.00397854
Dispersion correction	-0.082765127	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.31681	-2.16402	0.15279
y	-6.57286	3.97044	-2.60242
z	4.51709	-5.92555	-1.40847
μ [Debye]			7.53150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22267348	Eh
Final Single Point Energy	-1406.31074559
Nuclear Repulsion	1891.66610057	Eh
Zero point vibrational energy	0.31111585	Eh
Dispersion correction	-0.082765127	Eh


Total enthalpy	-1405.97531709	Eh
Final Gibbs free energy	-1406.04129887	Eh

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