/GSH GSH-H_cc_092_OptFreq

Title:	/GSH GSH-H_cc_092_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303413
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_092_OptFreq
N	-1.205402	-1.677699	2.339272
H	-1.160847	-2.399516	3.042622
C	-2.021415	-0.520713	2.635563
H	-2.037669	-0.365424	3.713437
C	-3.450461	-0.683412	2.128390
O	-3.796714	-1.533405	1.354646
C	-0.775967	-2.065598	1.129578
C	-0.922153	-1.082600	-0.038101
O	-0.238995	-3.170893	0.982838
N	0.060814	-0.010723	0.066733
H	-1.888124	-0.595374	0.072026
C	-0.979130	-1.798493	-1.388021
H	-0.293889	0.926266	-0.049625
H	-0.073241	-2.356683	-1.609356
H	-1.798539	-2.518168	-1.362373
O	-4.241766	0.261052	2.638661
H	-5.132135	0.148544	2.277082
H	-1.592151	0.382959	2.200638
S	-1.363366	-0.661682	-2.736337
H	-0.184863	-0.028555	-2.761120
C	1.433015	-0.048777	-0.017394
O	2.075916	0.975043	-0.070857
C	2.136179	-1.397054	0.027050
H	1.500429	-2.179263	-0.381239
H	3.021319	-1.296861	-0.602549
C	2.549348	-1.713039	1.467524
H	1.695201	-1.635486	2.144733
H	3.285098	-0.986601	1.810757
C	3.167465	-3.098699	1.614209
H	4.082402	-3.175658	1.021343
N	2.227450	-4.169005	1.115260
H	2.350261	-5.024880	1.658319
H	1.226059	-3.848584	1.180727
C	3.568099	-3.375013	3.063131
O	4.036002	-2.545710	3.778273
O	3.357334	-4.662223	3.406118
H	3.666644	-4.799687	4.312977
H	2.401496	-4.383551	0.135947

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	1.446472
N1	C7	1.340985
N1	H2	1.008814
C3	C5	1.525080
C3	H18	1.090894
C3	H4	1.089124
C5	O16	1.333624
C5	O6	1.200441
C7	C8	1.533339
C7	O9	1.237558
C8	C12	1.529063
C8	N10	1.458127
C8	H11	1.087482
N10	C21	1.375304
N10	H13	1.008614
C12	S19	1.804974
C12	H15	1.090881
C12	H14	1.086830
O16	H17	0.967551
S19	H20	1.338033
C21	C23	1.521271
C21	O22	1.210119
C23	C26	1.531509
C23	H25	1.090828
C23	H24	1.087533
C26	C29	1.524349
C26	H27	1.092792
C26	H28	1.089426
C29	C34	1.528474
C29	N31	1.509349
C29	H30	1.092942
N31	H33	1.053442
N31	H32	1.021038
N31	H38	1.017534
C34	O36	1.348693
C34	O35	1.190842
O36	H37	0.967968

Total SCF energy

	Value	Units
Total Energy	-1406.22161007	Eh
Nuclear Repulsion	1845.81119125	Eh
Electronic Energy	-3252.03280132	Eh
One Electron Energy	-5574.89665676	Eh
Two Electron Energy	2322.86385544	Eh
Potential Energy	-2806.85668304	Eh
Kinetic Energy	1400.63507297	Eh
Virial Ratio	2.00398857
Dispersion correction	-0.080725166	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.47921	-4.32483	1.15439
y	-4.79562	1.67717	-3.11845
z	-0.43692	2.01271	1.57579
μ [Debye]			9.35313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22161007	Eh
Final Single Point Energy	-1406.30710305
Nuclear Repulsion	1845.81119125	Eh
Zero point vibrational energy	0.3106378	Eh
Dispersion correction	-0.080725166	Eh


Total enthalpy	-1405.9724533	Eh
Final Gibbs free energy	-1406.03873448	Eh

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