/GSH GSH-H_tc_185_OptFreq

Title:	/GSH GSH-H_tc_185_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302662
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_tc_185_OptFreq
N	-0.325611	2.871993	1.852304
H	-0.343309	3.013246	2.849374
C	0.167737	3.945232	1.028455
H	0.638483	4.691850	1.667929
C	-0.906971	4.638507	0.207600
O	-2.027141	4.239370	0.045585
C	-0.597494	1.596182	1.481363
C	-0.729186	1.279939	-0.015682
O	-0.777108	0.716409	2.304590
N	0.026759	0.080102	-0.317316
H	-0.344647	2.095731	-0.624280
C	-2.209161	1.072128	-0.378771
H	-0.507199	-0.778748	-0.262670
H	-2.792431	1.898376	0.018824
H	-2.311775	1.089230	-1.464467
O	-0.421913	5.758602	-0.350875
H	-1.130284	6.161829	-0.870436
H	0.947550	3.595077	0.346388
S	-2.910952	-0.516442	0.129222
H	-2.706563	-0.369388	1.443921
C	1.353489	0.054424	-0.136994
O	2.025246	1.064499	0.059908
C	2.008010	-1.319794	-0.193007
H	1.471821	-1.988157	0.483381
H	1.902799	-1.735438	-1.197740
C	3.466437	-1.238999	0.246668
H	3.798874	-2.221964	0.590478
H	3.528138	-0.537377	1.082507
C	4.451037	-0.785214	-0.836670
H	4.607415	-1.574873	-1.572200
N	5.776038	-0.473272	-0.180825
H	5.828432	0.565153	-0.180910
H	5.824492	-0.832923	0.771343
C	4.114074	0.512068	-1.578350
O	4.735504	1.523950	-1.373765
O	3.182095	0.334899	-2.495264
H	2.975497	1.187106	-2.906038
H	6.572899	-0.827763	-0.707745

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	1.440125
N1	C7	1.356175
N1	H2	1.007181
C3	C5	1.519681
C3	H18	1.093587
C3	H4	1.089939
C5	O16	1.342307
C5	O6	1.200142
C7	C8	1.535740
C7	O9	1.218181
C8	C12	1.537968
C8	N10	1.449843
C8	H11	1.088016
N10	C21	1.339174
N10	H13	1.012779
C12	S19	1.809454
C12	H15	1.090669
C12	H14	1.086725
O16	H17	0.966605
S19	H20	1.338594
C21	C23	1.523158
C21	O22	1.228934
C23	C26	1.525402
C23	H25	1.092391
C23	H24	1.091654
C26	C29	1.532638
C26	H27	1.093133
C26	H28	1.093027
C29	C34	1.531853
C29	N31	1.510983
C29	H30	1.090422
N31	H32	1.039746
N31	H33	1.018980
N31	H38	1.018968
C34	O36	1.319358
C34	O35	1.204963
O36	H37	0.968336

Total SCF energy

	Value	Units
Total Energy	-1406.22198540	Eh
Nuclear Repulsion	1849.87065094	Eh
Electronic Energy	-3256.09263634	Eh
One Electron Energy	-5585.78319528	Eh
Two Electron Energy	2329.69055894	Eh
Potential Energy	-2806.85642183	Eh
Kinetic Energy	1400.63443643	Eh
Virial Ratio	2.00398930
Dispersion correction	-0.079163519	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.54927	-5.78762	6.76165
y	-7.36343	5.34947	-2.01396
z	-0.05550	-1.10101	-1.15651
μ [Debye]			18.17225

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2219854	Eh
Final Single Point Energy	-1406.30841236
Nuclear Repulsion	1849.87065094	Eh
Zero point vibrational energy	0.3103846	Eh
Dispersion correction	-0.079163519	Eh


Total enthalpy	-1405.97155208	Eh
Final Gibbs free energy	-1406.0375332	Eh

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