/GSH GSH-H_ct_133_OptFreq

Title:	/GSH GSH-H_ct_133_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303000
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_133_OptFreq
N	-2.125257	-1.310760	-2.159322
H	-2.907129	-0.930180	-1.654816
C	-2.421597	-1.884336	-3.451640
H	-2.614193	-1.112325	-4.199654
C	-3.636752	-2.786948	-3.357989
O	-4.277927	-2.957156	-2.352507
C	-1.025370	-1.679156	-1.464523
C	-0.908078	-1.177288	-0.012941
O	-0.103842	-2.316297	-1.940436
N	-0.001097	-0.026645	0.003061
H	-0.446352	-1.994401	0.537220
C	-2.207129	-0.819916	0.702798
H	-0.414604	0.892288	-0.080303
H	-1.957350	-0.417718	1.685852
H	-2.762419	-0.034899	0.183183
O	-3.915744	-3.351516	-4.533112
H	-4.701905	-3.904566	-4.426591
H	-1.560637	-2.463605	-3.783619
S	-3.248164	-2.257301	1.038947
H	-3.632702	-2.521421	-0.218473
C	1.332915	-0.026079	-0.018673
O	1.946702	1.059429	-0.058911
C	2.121210	-1.319777	0.008707
H	1.494360	-2.186386	-0.175599
H	2.784154	-1.264384	-0.858844
C	2.935548	-1.539882	1.297275
H	3.637996	-2.355889	1.113578
H	2.290469	-1.878158	2.107877
C	3.700277	-0.322448	1.829681
H	3.007422	0.365568	2.319512
N	4.307699	0.471826	0.718772
H	4.890202	-0.100802	0.111451
H	3.439348	0.855956	0.189447
C	4.723718	-0.734083	2.880593
O	4.496699	-1.549833	3.720616
O	5.876327	-0.051495	2.752196
H	6.476744	-0.322690	3.461694
H	4.888020	1.226104	1.080884

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	1.444608
N1	C7	1.352114
N1	H2	1.005331
C3	C5	1.516602
C3	H4	1.092071
C3	H18	1.089502
C5	O16	1.333225
C5	O6	1.204604
C7	C8	1.540363
C7	O9	1.217233
C8	C12	1.525625
C8	N10	1.465213
C8	H11	1.087907
N10	C21	1.334189
N10	H13	1.011126
C12	S19	1.806329
C12	H15	1.092977
C12	H14	1.091122
O16	H17	0.967088
S19	H20	1.341169
C21	C23	1.515194
C21	O22	1.247670
C23	C26	1.540130
C23	H25	1.093256
C23	H24	1.085321
C26	C29	1.533105
C26	H27	1.092266
C26	H28	1.089786
C29	C34	1.523578
C29	N31	1.494641
C29	H30	1.092405
N31	H33	1.087094
N31	H38	1.018250
N31	H32	1.017866
C34	O36	1.345704
C34	O35	1.192738
O36	H37	0.968212

Total SCF energy

	Value	Units
Total Energy	-1406.23684593	Eh
Nuclear Repulsion	1749.95723458	Eh
Electronic Energy	-3156.19408052	Eh
One Electron Energy	-5384.56706873	Eh
Two Electron Energy	2228.37298822	Eh
Potential Energy	-2806.87354521	Eh
Kinetic Energy	1400.63669928	Eh
Virial Ratio	2.00399829
Dispersion correction	-0.077532037	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.13832	-4.40564	3.73268
y	4.74472	-2.52216	2.22256
z	0.07188	0.24997	0.32185
μ [Debye]			11.07252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23684593	Eh
Final Single Point Energy	-1406.318992
Nuclear Repulsion	1749.95723458	Eh
Zero point vibrational energy	0.31001813	Eh
Dispersion correction	-0.077532037	Eh


Total enthalpy	-1405.98568927	Eh
Final Gibbs free energy	-1406.05219088	Eh

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