/GSH GSH-H_ct_003_OptFreq

Title:	/GSH GSH-H_ct_003_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303130
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_003_OptFreq
N	-2.243601	-2.600615	0.663513
H	-2.789925	-1.781688	0.869925
C	-2.465553	-3.819824	1.418860
H	-1.535857	-4.176547	1.859079
C	-3.039913	-4.966181	0.596702
O	-2.817559	-6.116376	0.839580
C	-1.404228	-2.577453	-0.365993
C	-1.243489	-1.252070	-1.105197
O	-0.788964	-3.599952	-0.705348
N	-0.217963	-0.383134	-0.516922
H	-2.187771	-0.712980	-1.006195
C	-1.007741	-1.502811	-2.595527
H	-0.285137	0.548785	-0.908895
H	-0.877728	-0.542019	-3.095217
H	-0.090465	-2.071357	-2.752439
O	-3.851133	-4.537783	-0.384619
H	-4.227748	-5.319131	-0.812115
H	-3.165688	-3.603178	2.226026
S	-2.405979	-2.294192	-3.417421
H	-2.318497	-3.470200	-2.786086
C	1.131351	-0.670354	-0.336619
O	1.975138	0.113298	-0.710518
C	1.544712	-1.879264	0.491434
H	1.767155	-1.466382	1.479048
H	0.746532	-2.598840	0.640050
C	2.819525	-2.526420	-0.048187
H	3.163550	-3.309259	0.634434
H	3.610162	-1.779902	-0.104172
C	2.673967	-3.101106	-1.451644
H	2.300016	-2.330989	-2.131924
N	1.678934	-4.226460	-1.489439
H	1.933673	-4.952077	-0.819520
H	0.700969	-3.902508	-1.251721
C	4.019183	-3.560469	-2.013915
O	5.035440	-2.961771	-1.852572
O	3.894461	-4.697553	-2.729210
H	4.760117	-4.927256	-3.096786
H	1.673480	-4.667070	-2.409069

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	1.451304
N1	C7	1.328520
N1	H2	1.005842
C3	C5	1.523144
C3	H18	1.090248
C3	H4	1.088751
C5	O16	1.343352
C5	O6	1.196403
C7	C8	1.526073
C7	O9	1.240651
C8	C12	1.529553
C8	N10	1.467249
C8	H11	1.091828
N10	C21	1.391277
N10	H13	1.013227
C12	S19	1.804678
C12	H14	1.090740
C12	H15	1.090533
O16	H17	0.967004
S19	H20	1.337622
C21	C23	1.522499
C21	O22	1.210738
C23	C26	1.528120
C23	H24	1.093313
C23	H25	1.084881
C26	C29	1.523530
C26	H27	1.094149
C26	H28	1.088821
C29	C34	1.528649
C29	N31	1.502645
C29	H30	1.093481
N31	H33	1.057294
N31	H32	1.019904
N31	H38	1.019748
C34	O36	1.349134
C34	O35	1.190483
O36	H37	0.968109

Total SCF energy

	Value	Units
Total Energy	-1406.22537491	Eh
Nuclear Repulsion	1852.75685878	Eh
Electronic Energy	-3258.98223369	Eh
One Electron Energy	-5587.99650672	Eh
Two Electron Energy	2329.01427303	Eh
Potential Energy	-2807.70674079	Eh
Kinetic Energy	1401.48136588	Eh
Virial Ratio	2.00338500
Dispersion correction	-0.080307561	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.73221	-2.55523	0.17699
y	0.50844	-1.61410	-1.10567
z	3.63981	-3.41899	0.22083
μ [Debye]			2.90098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22537491	Eh
Final Single Point Energy	-1406.30656762
Nuclear Repulsion	1852.75685878	Eh
Zero point vibrational energy	0.31036632	Eh
Dispersion correction	-0.080307561	Eh


Total enthalpy	-1405.97241648	Eh
Final Gibbs free energy	-1406.04385324	Eh

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