/GSH GSH-H_ct_219_OptFreq

Title:	/GSH GSH-H_ct_219_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302919
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_219_OptFreq
N	-1.649408	-3.069168	1.255654
H	-2.373108	-3.174217	0.570106
C	-1.430977	-4.126060	2.220357
H	-1.465652	-3.746131	3.240180
C	-0.072724	-4.779757	2.034710
O	0.643557	-5.103854	2.958743
C	-0.739240	-2.068687	1.171741
C	-1.010169	-0.995631	0.108924
O	0.204088	-2.018965	1.940998
N	0.044937	-0.008558	-0.000563
H	-1.868314	-0.443871	0.509803
C	-1.461565	-1.541071	-1.255650
H	-0.270863	0.947697	-0.058445
H	-2.370766	-2.135155	-1.157821
H	-1.723679	-0.700587	-1.895904
O	0.243037	-4.959153	0.759610
H	1.154643	-5.289496	0.701371
H	-2.205336	-4.884463	2.098923
S	-0.258281	-2.577995	-2.120819
H	0.373167	-1.583735	-2.754396
C	1.402276	-0.065911	-0.142647
O	2.031257	0.960289	-0.327489
C	2.180482	-1.369895	-0.032864
H	1.555332	-2.246929	0.070963
H	2.714733	-1.452723	-0.985323
C	3.152709	-1.212476	1.142805
H	2.583895	-1.091648	2.065367
H	3.750858	-0.309562	1.002853
C	4.083753	-2.407594	1.350318
H	4.804747	-2.205711	2.140682
N	4.834069	-2.718419	0.078852
H	4.276394	-3.443613	-0.401987
H	4.931254	-1.893570	-0.512470
C	3.280827	-3.666908	1.656560
O	3.065531	-4.479229	0.773835
O	2.858251	-3.695019	2.881335
H	2.148020	-4.382517	3.005155
H	5.759182	-3.105369	0.260731

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	1.447544
N1	C7	1.355142
N1	H2	1.002374
C3	C5	1.518761
C3	H18	1.090666
C3	H4	1.088847
C5	O16	1.325808
C5	O6	1.213233
C7	C8	1.534416
C7	O9	1.218235
C8	C12	1.537311
C8	N10	1.448982
C8	H11	1.096155
N10	C21	1.365960
N10	H13	1.008714
C12	S19	1.808762
C12	H14	1.090483
C12	H15	1.088596
O16	H17	0.971362
S19	H20	1.337423
C21	C23	1.522508
C21	O22	1.217732
C23	C26	1.533690
C23	H25	1.095200
C23	H24	1.082026
C26	C29	1.529121
C26	H28	1.092073
C26	H27	1.090536
C29	C34	1.524581
C29	N31	1.508712
C29	H30	1.088698
N31	H32	1.033496
N31	H33	1.019550
N31	H38	1.019139
C34	O36	1.295930
C34	O35	1.218779
O36	H37	0.996199

Total SCF energy

	Value	Units
Total Energy	-1406.22131425	Eh
Nuclear Repulsion	1973.26899174	Eh
Electronic Energy	-3379.49030599	Eh
One Electron Energy	-5830.65848954	Eh
Two Electron Energy	2451.16818354	Eh
Potential Energy	-2806.85613017	Eh
Kinetic Energy	1400.63481593	Eh
Virial Ratio	2.00398855
Dispersion correction	-0.084581513	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.18230	-0.95132	2.23098
y	4.13208	-4.60789	-0.47580
z	-3.47734	2.54398	-0.93336
μ [Debye]			6.26479

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22131425	Eh
Final Single Point Energy	-1406.31280751
Nuclear Repulsion	1973.26899174	Eh
Zero point vibrational energy	0.31104792	Eh
Dispersion correction	-0.084581513	Eh


Total enthalpy	-1405.97747562	Eh
Final Gibbs free energy	-1406.04178383	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License