/GSH GSH-H_cc_267_OptFreq

Title:	/GSH GSH-H_cc_267_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303240
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_267_OptFreq
N	-1.872915	-1.145631	-2.174169
H	-2.691112	-1.014098	-2.749300
C	-0.647154	-1.535986	-2.837483
H	-0.620422	-1.084042	-3.826900
C	-0.554375	-3.042322	-3.035841
O	-0.652266	-3.608224	-4.082232
C	-2.103561	-0.972060	-0.847504
C	-0.903181	-1.136272	0.114251
O	-3.199278	-0.672851	-0.423499
N	0.001700	-0.015194	-0.031743
H	-0.369778	-2.038092	-0.180465
C	-1.430984	-1.285476	1.549860
H	-0.386054	0.914773	0.043636
H	-0.715278	-0.882359	2.262388
H	-2.377060	-0.756194	1.641460
O	-0.361129	-3.713545	-1.861642
H	-0.401588	-4.653087	-2.088143
H	0.216178	-1.172025	-2.283953
S	-1.732421	-3.049365	1.871725
H	-2.452616	-2.929569	2.992922
C	1.377952	-0.047792	0.037899
O	2.023387	0.970817	0.116843
C	2.050830	-1.416688	0.000430
H	1.603047	-2.049621	-0.767751
H	3.085816	-1.249912	-0.283192
C	1.972725	-2.113150	1.371338
H	1.112895	-1.738687	1.928192
H	2.859568	-1.873527	1.961851
C	1.812781	-3.627386	1.260008
H	1.086841	-3.871554	0.478651
N	1.224849	-4.171093	2.532516
H	1.728190	-3.828231	3.350904
H	0.226451	-3.851975	2.576553
C	3.110130	-4.344488	0.902430
O	3.913311	-3.893713	0.147143
O	3.199432	-5.539778	1.516390
H	4.017006	-5.977837	1.237307
H	1.265081	-5.191120	2.548607

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	1.447361
N1	C7	1.357706
N1	H2	1.008723
C3	C5	1.522170
C3	H18	1.088212
C3	H4	1.088078
C5	O16	1.366246
C5	O6	1.193634
C7	C8	1.546884
C7	O9	1.212395
C8	C12	1.536818
C8	N10	1.448081
C8	H11	1.088419
N10	C21	1.378398
N10	H13	1.010383
C12	S19	1.818176
C12	H15	1.087929
C12	H14	1.087398
O16	H17	0.967305
S19	H20	1.337952
C21	C23	1.525793
C21	O22	1.208463
C23	C26	1.539659
C23	H24	1.091428
C23	H25	1.086026
C26	C29	1.526724
C26	H28	1.092069
C26	H27	1.090695
C29	C34	1.524864
C29	N31	1.503515
C29	H30	1.094132
N31	H33	1.049083
N31	H38	1.020947
N31	H32	1.020130
C34	O36	1.346714
C34	O35	1.191116
O36	H37	0.968613

Total SCF energy

	Value	Units
Total Energy	-1406.19770369	Eh
Nuclear Repulsion	1891.74195575	Eh
Electronic Energy	-3297.93965943	Eh
One Electron Energy	-5665.84959985	Eh
Two Electron Energy	2367.90994042	Eh
Potential Energy	-2806.80870437	Eh
Kinetic Energy	1400.61100068	Eh
Virial Ratio	2.00398876
Dispersion correction	-0.082526722	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.58774	-1.47591	1.11183
y	-1.48567	-1.86008	-3.34576
z	9.15094	-5.47806	3.67288
μ [Debye]			12.94079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19770369	Eh
Final Single Point Energy	-1406.28527379
Nuclear Repulsion	1891.74195575	Eh
Zero point vibrational energy	0.31066836	Eh
Dispersion correction	-0.082526722	Eh


Total enthalpy	-1405.95040798	Eh
Final Gibbs free energy	-1406.01689485	Eh

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