/GSH GSH-H_cc_322_OptFreq

Title:	/GSH GSH-H_cc_322_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303188
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_322_OptFreq
N	-1.288446	-2.245650	1.747462
H	-1.382874	-3.145023	2.193736
C	-1.775179	-1.100650	2.466485
H	-1.532124	-0.182943	1.932546
C	-1.119522	-1.003366	3.830274
O	-0.223831	-1.723780	4.228947
C	-0.837081	-2.329331	0.462992
C	-0.894162	-1.072205	-0.419877
O	-0.412552	-3.394976	0.050532
N	0.022834	-0.025538	0.032801
H	-1.898020	-0.659700	-0.292605
C	-0.744984	-1.431335	-1.898497
H	-0.313615	0.916057	-0.113496
H	-0.711167	-0.502918	-2.469777
H	0.178702	-1.973815	-2.088869
O	-1.644133	-0.032362	4.552830
H	-1.206564	0.009898	5.415231
H	-2.858909	-1.119908	2.613685
S	-2.154395	-2.360809	-2.539267
H	-1.800426	-3.545450	-2.031725
C	1.409416	-0.045803	0.025159
O	2.030979	0.991351	0.045630
C	2.102542	-1.388649	0.152974
H	1.567528	-2.181130	-0.364533
H	3.087893	-1.297709	-0.294927
C	2.213424	-1.704210	1.656385
H	1.371675	-1.246221	2.179474
H	3.123192	-1.257314	2.064366
C	2.164701	-3.197161	1.969051
H	1.333652	-3.661772	1.430601
N	1.874877	-3.374246	3.436307
H	2.636546	-3.001876	4.003852
H	1.008007	-2.855157	3.688750
C	3.436346	-3.935131	1.576142
O	3.981711	-3.780400	0.528068
O	3.842901	-4.780708	2.545050
H	4.635357	-5.244668	2.237680
H	1.781255	-4.359780	3.678852

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	1.436986
N1	C7	1.364037
N1	H2	1.008439
C3	C5	1.516335
C3	H18	1.093851
C3	H4	1.089198
C5	O16	1.319148
C5	O6	1.216634
C7	C8	1.537232
C7	O9	1.218994
C8	C12	1.528903
C8	N10	1.463322
C8	H11	1.092744
N10	C21	1.386751
N10	H13	1.010545
C12	S19	1.805809
C12	H14	1.090625
C12	H15	1.087990
O16	H17	0.967981
S19	H20	1.336513
C21	C23	1.516574
C21	O22	1.209317
C23	C26	1.540168
C23	H24	1.087235
C23	H25	1.086187
C26	C29	1.526118
C26	H28	1.092631
C26	H27	1.091750
C29	C34	1.521860
C29	N31	1.506054
C29	H30	1.093816
N31	H33	1.041463
N31	H32	1.020248
N31	H38	1.019250
C34	O36	1.348729
C34	O35	1.191564
O36	H37	0.968360

Total SCF energy

	Value	Units
Total Energy	-1406.21868556	Eh
Nuclear Repulsion	1884.14189086	Eh
Electronic Energy	-3290.36057642	Eh
One Electron Energy	-5651.39197206	Eh
Two Electron Energy	2361.03139564	Eh
Potential Energy	-2806.85854108	Eh
Kinetic Energy	1400.63985552	Eh
Virial Ratio	2.00398306
Dispersion correction	-0.082241835	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.86726	-0.61825	0.24900
y	-0.23607	-1.21335	-1.44942
z	4.72188	-0.18384	4.53805
μ [Debye]			12.12538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21868556	Eh
Final Single Point Energy	-1406.30612512
Nuclear Repulsion	1884.14189086	Eh
Zero point vibrational energy	0.3111025	Eh
Dispersion correction	-0.082241835	Eh


Total enthalpy	-1405.97073311	Eh
Final Gibbs free energy	-1406.03689061	Eh

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