/GSH GSH-H_ct_010_OptFreq

Title:	/GSH GSH-H_ct_010_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303123
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_010_OptFreq
N	-0.286740	-1.196769	2.560723
H	-0.407188	-0.201035	2.501176
C	0.171593	-1.768128	3.794716
H	-0.410716	-1.404791	4.643810
C	1.635711	-1.489558	4.073620
O	2.391817	-0.900428	3.328461
C	-0.437840	-1.949845	1.434631
C	-0.876976	-1.151028	0.193617
O	-0.249235	-3.146439	1.406145
N	0.007431	-0.005847	-0.021198
H	-1.848403	-0.712285	0.433124
C	-1.083297	-2.051726	-1.020378
H	-0.418875	0.905916	-0.086410
H	-0.187407	-2.607427	-1.283736
H	-1.835089	-2.798088	-0.765017
O	1.997108	-1.973670	5.253364
H	2.931579	-1.784229	5.412239
H	0.039501	-2.850764	3.749762
S	-1.735741	-1.154181	-2.443577
H	-0.619339	-0.481558	-2.745309
C	1.353865	0.022638	-0.053682
O	1.942280	1.109290	-0.057904
C	2.116740	-1.289243	-0.109551
H	1.950650	-1.849818	0.812011
H	1.687392	-1.894055	-0.907445
C	3.613856	-1.115181	-0.375421
H	3.775751	-0.356633	-1.144335
H	4.010700	-2.054430	-0.759395
C	4.435849	-0.771266	0.867965
H	4.311586	-1.552579	1.619609
N	4.015195	0.523499	1.483408
H	4.849905	1.110991	1.589457
H	3.303303	0.980588	0.856825
C	5.925240	-0.635674	0.567601
O	6.549544	0.358579	0.832327
O	6.420752	-1.730598	0.007359
H	7.366174	-1.601062	-0.156921
H	3.567324	0.349912	2.385855

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	1.435012
N1	C7	1.363099
N1	H2	1.004759
C3	C5	1.516255
C3	H4	1.091814
C3	H18	1.091591
C5	O16	1.325431
C5	O6	1.214097
C7	C8	1.539826
C7	O9	1.211701
C8	C12	1.525650
C8	N10	1.462792
C8	H11	1.092488
N10	C21	1.347127
N10	H13	1.008613
C12	S19	1.804651
C12	H15	1.089705
C12	H14	1.086637
O16	H17	0.966626
S19	H20	1.337841
C21	C23	1.518595
C21	O22	1.235744
C23	C26	1.530471
C23	H24	1.091378
C23	H25	1.089391
C26	C29	1.529692
C26	H27	1.092169
C26	H28	1.089546
C29	C34	1.525414
C29	N31	1.494034
C29	H30	1.091265
N31	H33	1.052771
N31	H32	1.026223
N31	H38	1.022317
C34	O36	1.325995
C34	O35	1.203484
O36	H37	0.968292

Total SCF energy

	Value	Units
Total Energy	-1406.25414139	Eh
Nuclear Repulsion	1850.30491594	Eh
Electronic Energy	-3256.55905733	Eh
One Electron Energy	-5583.97038739	Eh
Two Electron Energy	2327.41133007	Eh
Potential Energy	-2806.92381679	Eh
Kinetic Energy	1400.66967540	Eh
Virial Ratio	2.00398700
Dispersion correction	-0.080458805	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.93309	0.86978	1.80286
y	-0.50842	1.21313	0.70471
z	0.04900	1.62536	1.67435
μ [Debye]			6.50540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25414139	Eh
Final Single Point Energy	-1406.33945796
Nuclear Repulsion	1850.30491594	Eh
Zero point vibrational energy	0.3104635	Eh
Dispersion correction	-0.080458805	Eh


Total enthalpy	-1406.00501862	Eh
Final Gibbs free energy	-1406.07093373	Eh

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