/GSH GSH-H_ct_201_OptFreq

Title:	/GSH GSH-H_ct_201_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302935
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_201_OptFreq
N	-1.073004	-3.509896	-0.563231
H	-1.194921	-3.398889	-1.556202
C	-1.114988	-4.859922	-0.037394
H	-1.101115	-4.803693	1.050625
C	0.048857	-5.699785	-0.539630
O	-0.049850	-6.662169	-1.234415
C	-0.823449	-2.423959	0.189231
C	-0.971666	-1.066517	-0.514477
O	-0.563696	-2.493861	1.388628
N	-0.104826	-0.045286	0.028570
H	-1.986119	-0.770016	-0.223165
C	-0.970015	-1.097153	-2.051385
H	-0.495762	0.885308	0.010417
H	-1.837006	-1.644433	-2.426734
H	-1.065445	-0.068300	-2.392890
O	1.264995	-5.229700	-0.117829
H	1.929266	-5.787959	-0.547903
H	-2.028771	-5.358984	-0.354953
S	0.573293	-1.792133	-2.711599
H	0.484055	-1.255541	-3.932202
C	1.268192	0.009142	0.119234
O	1.829754	1.079106	0.201004
C	2.061479	-1.268985	0.321739
H	1.529966	-2.165258	0.010364
H	2.960147	-1.194414	-0.290163
C	2.434529	-1.309194	1.812528
H	1.579780	-1.005535	2.424117
H	3.231817	-0.592115	1.999959
C	2.886411	-2.689346	2.274810
H	3.644079	-3.095542	1.601892
N	1.726559	-3.639879	2.319127
H	1.694560	-4.022632	3.274678
H	0.824378	-3.162009	2.101503
C	3.461562	-2.683552	3.689404
O	2.979300	-3.336592	4.579793
O	4.522641	-1.901060	3.790063
H	4.854968	-1.926726	4.699320
H	1.804650	-4.395135	1.635742

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	1.449427
N1	C7	1.344521
N1	H2	1.006567
C3	C5	1.520574
C3	H4	1.089559
C3	H18	1.088534
C5	O16	1.370360
C5	O6	1.191072
C7	C8	1.536171
C7	O9	1.229191
C8	C12	1.537214
C8	N10	1.445415
C8	H11	1.096308
N10	C21	1.377084
N10	H13	1.009537
C12	S19	1.816777
C12	H14	1.091822
C12	H15	1.088242
O16	H17	0.968438
S19	H20	1.336326
C21	C23	1.517867
C21	O22	1.211140
C23	C26	1.537282
C23	H25	1.089766
C23	H24	1.087550
C26	C29	1.524048
C26	H27	1.094004
C26	H28	1.088577
C29	C34	1.527059
C29	N31	1.500245
C29	H30	1.091730
N31	H33	1.043863
N31	H32	1.029855
N31	H38	1.021531
C34	O36	1.322238
C34	O35	1.204919
O36	H37	0.968426

Total SCF energy

	Value	Units
Total Energy	-1406.22623328	Eh
Nuclear Repulsion	1891.40677921	Eh
Electronic Energy	-3297.63301250	Eh
One Electron Energy	-5665.39402868	Eh
Two Electron Energy	2367.76101618	Eh
Potential Energy	-2806.87394459	Eh
Kinetic Energy	1400.64771130	Eh
Virial Ratio	2.00398282
Dispersion correction	-0.082460841	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.47015	2.37634	-0.09380
y	1.39524	-2.64385	-1.24861
z	-1.17800	1.58824	0.41024
μ [Debye]			3.34912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22623328	Eh
Final Single Point Energy	-1406.31439505
Nuclear Repulsion	1891.40677921	Eh
Zero point vibrational energy	0.31082631	Eh
Dispersion correction	-0.082460841	Eh


Total enthalpy	-1405.97911356	Eh
Final Gibbs free energy	-1406.04466674	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License