/GSH GSH-H_cc_340_OptFreq

Title:	/GSH GSH-H_cc_340_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303171
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_340_OptFreq
N	-1.336262	-2.220606	2.662306
H	-0.951946	-2.540087	3.538723
C	-2.612490	-2.763656	2.276844
H	-3.265843	-2.774810	3.152804
C	-2.508279	-4.180467	1.706989
O	-1.465637	-4.721209	1.477275
C	-0.431247	-1.556441	1.907686
C	-0.838667	-1.123730	0.478372
O	0.669116	-1.270007	2.345852
N	0.020132	-0.029039	0.054812
H	-1.836964	-0.687257	0.536672
C	-0.875354	-2.300973	-0.527886
H	-0.373465	0.898382	0.115095
H	-0.185608	-2.088619	-1.340605
H	-0.587138	-3.235132	-0.050981
O	-3.677192	-4.791155	1.467617
H	-4.429183	-4.227271	1.676397
H	-3.095567	-2.139085	1.524407
S	-2.548833	-2.482253	-1.210331
H	-2.456606	-3.776684	-1.533289
C	1.359859	-0.014027	0.008807
O	1.933350	1.092112	-0.036459
C	2.151158	-1.295604	-0.113587
H	1.539167	-2.154864	0.134495
H	2.418541	-1.394363	-1.170031
C	3.407045	-1.363618	0.766396
H	3.737712	-2.401780	0.777941
H	3.145270	-1.106374	1.794700
C	4.621167	-0.543519	0.327202
H	5.479435	-0.833748	0.938914
N	4.398862	0.922089	0.523086
H	3.359172	1.121136	0.218181
H	4.492890	1.174446	1.503782
C	5.032009	-0.833180	-1.114506
O	4.902377	-1.901427	-1.631548
O	5.593457	0.239818	-1.700215
H	5.880094	-0.005364	-2.591433
H	5.056358	1.472238	-0.026398

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	1.439528
N1	C7	1.352634
N1	H2	1.008897
C3	C5	1.530669
C3	H4	1.092841
C3	H18	1.090694
C5	O16	1.340372
C5	O6	1.196776
C7	C8	1.547956
C7	O9	1.218537
C8	C12	1.549129
C8	N10	1.454403
C8	H11	1.091102
N10	C21	1.340601
N10	H13	1.009288
C12	S19	1.816350
C12	H15	1.087732
C12	H14	1.086902
O16	H17	0.962832
S19	H20	1.337296
C21	C23	1.511150
C21	O22	1.246790
C23	C26	1.535008
C23	H25	1.094222
C23	H24	1.083700
C26	C29	1.529557
C26	H28	1.091838
C26	H27	1.089612
C29	C34	1.526832
C29	N31	1.495258
C29	H30	1.093183
N31	H32	1.101609
N31	H38	1.018282
N31	H33	1.017000
C34	O36	1.345215
C34	O35	1.193854
O36	H37	0.967752

Total SCF energy

	Value	Units
Total Energy	-1406.22603012	Eh
Nuclear Repulsion	1833.60852683	Eh
Electronic Energy	-3239.83455696	Eh
One Electron Energy	-5551.96449646	Eh
Two Electron Energy	2312.12993950	Eh
Potential Energy	-2806.86462606	Eh
Kinetic Energy	1400.63859593	Eh
Virial Ratio	2.00398920
Dispersion correction	-0.081854911	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.00084	-2.97755	2.02329
y	4.04443	-1.33325	2.71118
z	2.36995	-1.66458	0.70537
μ [Debye]			8.78365

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22603012	Eh
Final Single Point Energy	-1406.31238264
Nuclear Repulsion	1833.60852683	Eh
Zero point vibrational energy	0.30986836	Eh
Dispersion correction	-0.081854911	Eh


Total enthalpy	-1405.97945533	Eh
Final Gibbs free energy	-1406.04512446	Eh

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