/GSH GSH-H_ct_179_OptFreq

Title:	/GSH GSH-H_ct_179_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302956
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_179_OptFreq
N	-0.621007	-1.858823	2.167879
H	-0.711846	-0.877310	2.364938
C	-0.406457	-2.773671	3.264312
H	-1.185244	-2.665573	4.020801
C	0.924895	-2.642199	3.981398
O	1.207365	-3.272614	4.956661
C	-0.626824	-2.275089	0.879454
C	-0.893110	-1.161868	-0.154676
O	-0.465353	-3.426164	0.533713
N	0.016352	-0.024343	0.001227
H	-1.884237	-0.759915	0.067670
C	-0.933393	-1.749222	-1.565111
H	-0.390532	0.899364	-0.021212
H	-0.023095	-2.288448	-1.810983
H	-1.757523	-2.456964	-1.614128
O	1.764306	-1.735466	3.420441
H	2.551732	-1.722527	3.982058
H	-0.467781	-3.789934	2.874870
S	-1.223184	-0.416032	-2.768973
H	-1.719420	-1.184952	-3.743531
C	1.361538	-0.014146	-0.009220
O	1.956888	1.073064	0.000312
C	2.110848	-1.327431	0.002079
H	2.125110	-1.660968	1.043611
H	1.569368	-2.092408	-0.548441
C	3.554345	-1.242463	-0.509726
H	3.933539	-2.260576	-0.586060
H	4.189607	-0.723130	0.211740
C	3.736700	-0.572962	-1.886358
H	4.629074	-0.956289	-2.380413
N	3.902430	0.909598	-1.704078
H	3.177348	1.190618	-0.972434
H	4.835516	1.133948	-1.366441
C	2.533230	-0.874427	-2.775024
O	2.222319	-1.997358	-3.046110
O	1.867670	0.229358	-3.117580
H	0.969187	-0.009002	-3.438054
H	3.723897	1.420315	-2.567137

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	1.444003
N1	C7	1.354013
N1	H2	1.005212
C3	C5	1.517892
C3	H4	1.091087
C3	H18	1.090053
C5	O16	1.357000
C5	O6	1.195136
C7	C8	1.542593
C7	O9	1.212676
C8	C12	1.528376
C8	N10	1.464715
C8	H11	1.092400
N10	C21	1.345265
N10	H13	1.009600
C12	S19	1.819521
C12	H15	1.087424
C12	H14	1.086214
O16	H17	0.967275
S19	H20	1.336881
C21	C23	1.512055
C21	O22	1.239580
C23	C26	1.533899
C23	H24	1.093727
C23	H25	1.086951
C26	C29	1.541623
C26	H28	1.092601
C26	H27	1.089114
C29	C34	1.526089
C29	N31	1.502889
C29	H30	1.089661
N31	H32	1.067717
N31	H38	1.018615
N31	H33	1.017340
C34	O36	1.333663
C34	O35	1.196297
O36	H37	0.983255

Total SCF energy

	Value	Units
Total Energy	-1406.23210662	Eh
Nuclear Repulsion	1917.72365373	Eh
Electronic Energy	-3323.95576035	Eh
One Electron Energy	-5718.90213288	Eh
Two Electron Energy	2394.94637253	Eh
Potential Energy	-2806.88166481	Eh
Kinetic Energy	1400.64955819	Eh
Virial Ratio	2.00398569
Dispersion correction	-0.083939107	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.56047	-3.33668	2.22379
y	2.46308	0.41007	2.87315
z	-2.53755	0.96189	-1.57566
μ [Debye]			10.06594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23210662	Eh
Final Single Point Energy	-1406.32176247
Nuclear Repulsion	1917.72365373	Eh
Zero point vibrational energy	0.3102499	Eh
Dispersion correction	-0.083939107	Eh


Total enthalpy	-1405.98791696	Eh
Final Gibbs free energy	-1406.05298195	Eh

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