/GSH GSH-H_cc_028_OptFreq

Title:	/GSH GSH-H_cc_028_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303477
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_028_OptFreq
N	-0.672015	-1.996483	2.225159
H	-0.410526	-2.776245	2.808591
C	-0.914126	-0.737430	2.863072
H	-1.583338	-0.115851	2.265480
C	0.358190	0.056612	3.153521
O	1.470690	-0.372506	2.966955
C	-0.586899	-2.268272	0.887704
C	-0.929773	-1.137911	-0.098383
O	-0.264141	-3.369093	0.499380
N	-0.003316	-0.008624	0.015172
H	-1.906653	-0.745388	0.194075
C	-1.071247	-1.671623	-1.523009
H	-0.406022	0.912296	-0.079428
H	-1.173632	-0.824139	-2.201864
H	-0.195918	-2.244585	-1.820350
O	0.192064	1.282245	3.646414
H	-0.736817	1.508995	3.770631
H	-1.423641	-0.906367	3.816702
S	-2.559147	-2.669510	-1.741853
H	-2.093051	-3.765873	-1.135330
C	1.348824	0.019715	-0.008946
O	1.919350	1.113926	0.001671
C	2.122276	-1.283363	-0.021711
H	1.849763	-1.871516	0.854847
H	1.796582	-1.867494	-0.883502
C	3.636538	-1.090461	-0.086320
H	3.894252	-0.339604	-0.836472
H	4.099004	-2.026057	-0.398733
C	4.293643	-0.726072	1.247514
H	4.051183	-1.482588	1.996951
N	3.802012	0.591510	1.776222
H	3.273164	1.076726	1.014480
H	3.103203	0.434239	2.515367
C	5.813803	-0.738464	1.101782
O	6.404112	-1.636939	0.585677
O	6.393117	0.354541	1.635236
H	7.352073	0.279105	1.529726
H	4.573040	1.158699	2.124177

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	1.432049
N1	C7	1.367443
N1	H2	1.008364
C3	C5	1.527629
C3	H18	1.094329
C3	H4	1.091477
C5	O16	1.331434
C5	O6	1.206899
C7	C8	1.538716
C7	O9	1.211105
C8	C12	1.527882
C8	N10	1.465096
C8	H11	1.092658
N10	C21	1.352652
N10	H13	1.009562
C12	S19	1.804859
C12	H14	1.090668
C12	H15	1.087611
O16	H17	0.964192
S19	H20	1.336835
C21	C23	1.515389
C21	O22	1.234063
C23	C26	1.527866
C23	H25	1.090857
C23	H24	1.090202
C26	C29	1.530908
C26	H27	1.092214
C26	H28	1.089411
C29	C34	1.527180
C29	N31	1.502417
C29	H30	1.092135
N31	H32	1.046597
N31	H33	1.029273
N31	H38	1.018460
C34	O36	1.347159
C34	O35	1.192513
O36	H37	0.967688

Total SCF energy

	Value	Units
Total Energy	-1406.23583603	Eh
Nuclear Repulsion	1871.22155337	Eh
Electronic Energy	-3277.45738939	Eh
One Electron Energy	-5625.82882894	Eh
Two Electron Energy	2348.37143954	Eh
Potential Energy	-2806.88221604	Eh
Kinetic Energy	1400.64638001	Eh
Virial Ratio	2.00399063
Dispersion correction	-0.082775682	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.19121	0.47107	0.66228
y	2.46938	-0.15400	2.31538
z	0.71770	1.67167	2.38937
μ [Debye]			8.62291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23583603	Eh
Final Single Point Energy	-1406.32323676
Nuclear Repulsion	1871.22155337	Eh
Zero point vibrational energy	0.31066629	Eh
Dispersion correction	-0.082775682	Eh


Total enthalpy	-1405.98897147	Eh
Final Gibbs free energy	-1406.05430787	Eh

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