/GSH GSH-H_tc_285_OptFreq

Title:	/GSH GSH-H_tc_285_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302568
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_tc_285_OptFreq
N	-2.681734	1.605197	1.555907
H	-3.590218	1.322094	1.888225
C	-2.008120	2.695490	2.239814
H	-2.575619	2.916057	3.143589
C	-1.903505	3.970965	1.413358
O	-0.862221	4.420570	1.014944
C	-2.162837	0.800815	0.603799
C	-0.836788	1.189441	-0.054618
O	-2.714306	-0.219016	0.225253
N	-0.005305	-0.012114	0.006952
H	-0.318867	2.003234	0.446545
C	-1.086883	1.554559	-1.526330
H	-0.512619	-0.886181	-0.009672
H	-0.151759	1.906721	-1.961191
H	-1.406179	0.663543	-2.064919
O	-3.099733	4.526768	1.203828
H	-2.976033	5.295397	0.630690
H	-0.999334	2.411793	2.536234
S	-2.300477	2.866263	-1.777855
H	-3.385906	2.092710	-1.659829
C	1.317687	0.006303	-0.037422
O	1.945921	1.083586	-0.105042
C	2.025650	-1.332413	0.043464
H	2.211630	-1.532479	1.103871
H	1.350593	-2.117591	-0.299925
C	3.336906	-1.435547	-0.745667
H	3.194428	-1.101817	-1.778299
H	3.616336	-2.487955	-0.794340
C	4.539811	-0.709628	-0.133369
H	4.551606	-0.872117	0.946804
N	4.447569	0.763925	-0.351800
H	4.722536	1.004710	-1.302366
H	3.385450	1.028326	-0.204631
C	5.848395	-1.288082	-0.670776
O	6.095643	-2.454677	-0.640429
O	6.661527	-0.335506	-1.159350
H	7.475275	-0.756250	-1.473049
H	5.059524	1.282203	0.273690

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	1.452661
N1	C7	1.350109
N1	H2	1.007931
C3	C5	1.523421
C3	H4	1.089731
C3	H18	1.089035
C5	O16	1.335583
C5	O6	1.202144
C7	C8	1.530669
C7	O9	1.219619
C8	C12	1.536813
C8	N10	1.462494
C8	H11	1.087044
N10	C21	1.323864
N10	H13	1.010761
C12	S19	1.804617
C12	H14	1.089761
C12	H15	1.089008
O16	H17	0.966736
S19	H20	1.338085
C21	C23	1.516547
C21	O22	1.248915
C23	C26	1.533870
C23	H24	1.095024
C23	H25	1.090927
C26	C29	1.532595
C26	H27	1.094534
C26	H28	1.089960
C29	C34	1.528335
C29	N31	1.492508
C29	H30	1.092390
N31	H33	1.104384
N31	H32	1.018411
N31	H38	1.017024
C34	O36	1.344355
C34	O35	1.192894
O36	H37	0.968307

Total SCF energy

	Value	Units
Total Energy	-1406.23982765	Eh
Nuclear Repulsion	1774.32556031	Eh
Electronic Energy	-3180.56538796	Eh
One Electron Energy	-5433.65006387	Eh
Two Electron Energy	2253.08467591	Eh
Potential Energy	-2806.87890574	Eh
Kinetic Energy	1400.63907809	Eh
Virial Ratio	2.00399871
Dispersion correction	-0.077743766	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.18296	-3.32731	3.85565
y	-5.87681	4.97258	-0.90423
z	0.53517	-0.13813	0.39705
μ [Debye]			10.11665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23982765	Eh
Final Single Point Energy	-1406.32217653
Nuclear Repulsion	1774.32556031	Eh
Zero point vibrational energy	0.30937999	Eh
Dispersion correction	-0.077743766	Eh


Total enthalpy	-1405.99022001	Eh
Final Gibbs free energy	-1406.06176714	Eh

Report data

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