/GSH GSH-H_ct_109_OptFreq

Title:	/GSH GSH-H_ct_109_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303024
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_109_OptFreq
N	-0.950135	-3.426989	0.698856
H	-0.892837	-3.695049	-0.271813
C	-0.998306	-4.451209	1.723286
H	-1.868151	-4.312078	2.364308
C	0.207342	-4.499938	2.646325
O	0.157817	-4.914371	3.766472
C	-0.832200	-2.137597	1.040116
C	-1.000773	-1.079748	-0.068207
O	-0.702663	-1.795987	2.213182
N	-0.001681	-0.024843	-0.041512
H	-1.918345	-0.587211	0.269228
C	-1.342896	-1.583178	-1.476325
H	-0.363667	0.915792	-0.068651
H	-2.256480	-2.176369	-1.426498
H	-1.537692	-0.709173	-2.095792
O	1.349268	-4.072685	2.063318
H	2.024295	-4.095690	2.756139
H	-1.085996	-5.422911	1.236044
S	-0.023166	-2.567010	-2.247382
H	-0.664405	-2.801259	-3.396753
C	1.359123	-0.027452	0.008654
O	1.972352	1.026940	0.005776
C	2.116979	-1.339781	0.077499
H	1.590809	-2.098678	0.655530
H	2.202539	-1.730080	-0.937429
C	3.531790	-1.128168	0.622791
H	4.113185	-0.538095	-0.087131
H	3.998906	-2.113136	0.726268
C	3.582618	-0.414824	1.984950
H	3.442892	0.657037	1.873049
N	4.917178	-0.693597	2.627382
H	4.807925	-1.593522	3.120514
H	5.668251	-0.755736	1.940941
C	2.552428	-1.038818	2.917776
O	2.841103	-2.023197	3.562544
O	1.407927	-0.422515	2.831719
H	0.613691	-0.986661	2.998287
H	5.164788	0.015113	3.317971

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	1.449415
N1	C7	1.338992
N1	H2	1.008632
C3	C5	1.519198
C3	H18	1.090550
C3	H4	1.089448
C5	O16	1.351457
C5	O6	1.195381
C7	C8	1.541376
C7	O9	1.228642
C8	C12	1.534042
C8	N10	1.453177
C8	H11	1.094712
N10	C21	1.361731
N10	H13	1.008248
C12	S19	1.817730
C12	H14	1.090410
C12	H15	1.088839
O16	H17	0.967570
S19	H20	1.336830
C21	C23	1.517001
C21	O22	1.219754
C23	C26	1.530952
C23	H25	1.090749
C23	H24	1.089449
C26	C29	1.538480
C26	H28	1.095019
C26	H27	1.090961
C29	C34	1.523425
C29	N31	1.507144
C29	H30	1.086707
N31	H32	1.031979
N31	H38	1.020046
N31	H33	1.019398
C34	O36	1.302735
C34	O35	1.211636
O36	H37	0.988340

Total SCF energy

	Value	Units
Total Energy	-1406.21480526	Eh
Nuclear Repulsion	1970.28095530	Eh
Electronic Energy	-3376.49576055	Eh
One Electron Energy	-5824.71191535	Eh
Two Electron Energy	2448.21615480	Eh
Potential Energy	-2806.85057824	Eh
Kinetic Energy	1400.63577299	Eh
Virial Ratio	2.00398321
Dispersion correction	-0.084732165	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.20104	-2.02174	3.17930
y	1.75924	-0.84668	0.91255
z	-5.79345	5.12726	-0.66620
μ [Debye]			8.57628

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21480526	Eh
Final Single Point Energy	-1406.30711564
Nuclear Repulsion	1970.2809553	Eh
Zero point vibrational energy	0.31057122	Eh
Dispersion correction	-0.084732165	Eh


Total enthalpy	-1405.97213487	Eh
Final Gibbs free energy	-1406.03663718	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License