/GSH GSH-H_tc_166_OptFreq

Title:	/GSH GSH-H_tc_166_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302681
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_166_OptFreq
N	-0.870463	2.049887	-2.559911
H	-1.415187	2.193962	-3.396865
C	0.546368	2.276815	-2.645764
H	0.751685	3.301109	-2.977238
C	1.248914	1.360438	-3.633576
O	2.371139	0.918553	-3.481544
C	-1.584335	1.445650	-1.564135
C	-0.944204	1.173628	-0.185443
O	-2.738519	1.121839	-1.735257
N	-0.000554	0.041284	-0.248940
H	-1.796279	0.788929	0.375314
C	-0.449845	2.409792	0.567245
H	-0.448580	-0.856931	-0.329048
H	-0.146637	2.123990	1.573919
H	0.408472	2.882404	0.101994
O	0.523808	1.112179	-4.714173
H	1.036484	0.565486	-5.326108
H	1.028925	2.146374	-1.683345
S	-1.720025	3.692125	0.614266
H	-2.655866	2.983443	1.257505
C	1.332367	0.030579	-0.135909
O	2.011902	1.060094	-0.028510
C	1.989627	-1.340713	-0.138275
H	2.480445	-1.451935	0.832765
H	1.233220	-2.123995	-0.199310
C	3.005397	-1.575030	-1.268813
H	2.565701	-1.337204	-2.240328
H	3.238194	-2.639426	-1.281174
C	4.345572	-0.847794	-1.129623
H	4.734683	-0.978879	-0.116272
N	4.211793	0.613715	-1.371660
H	3.758343	0.787817	-2.282744
H	3.541660	0.996597	-0.663784
C	5.410903	-1.353186	-2.098691
O	6.032629	-0.617240	-2.814868
O	5.569626	-2.671143	-2.016388
H	6.276625	-2.938830	-2.621223
H	5.120937	1.071470	-1.368723

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	1.437455
N1	C7	1.366121
N1	H2	1.008947
C3	C5	1.519569
C3	H4	1.095996
C3	H18	1.084494
C5	O16	1.324802
C5	O6	1.215634
C7	C8	1.544201
C7	O9	1.210899
C8	C12	1.529389
C8	N10	1.475368
C8	H11	1.090171
N10	C21	1.337748
N10	H13	1.006943
C12	S19	1.805532
C12	H14	1.089500
C12	H15	1.084679
O16	H17	0.967561
S19	H20	1.338576
C21	C23	1.520670
C21	O22	1.238226
C23	C26	1.537794
C23	H24	1.093705
C23	H25	1.090600
C26	C29	1.531116
C26	H27	1.092582
C26	H28	1.089627
C29	C34	1.526252
C29	N31	1.487443
C29	H30	1.093376
N31	H33	1.047266
N31	H32	1.032474
N31	H38	1.017886
C34	O36	1.330029
C34	O35	1.200445
O36	H37	0.968158

Total SCF energy

	Value	Units
Total Energy	-1406.24285042	Eh
Nuclear Repulsion	1865.82182458	Eh
Electronic Energy	-3272.06467500	Eh
One Electron Energy	-5614.84872127	Eh
Two Electron Energy	2342.78404627	Eh
Potential Energy	-2807.73187135	Eh
Kinetic Energy	1401.48902093	Eh
Virial Ratio	2.00339198
Dispersion correction	-0.080447683	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.99144	-1.94223	3.04922
y	-5.22150	3.13848	-2.08303
z	5.02289	-5.00116	0.02173
μ [Debye]			9.38650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24285042	Eh
Final Single Point Energy	-1406.3232981
Nuclear Repulsion	1865.82182458	Eh
Zero point vibrational energy	0.31127955	Eh
Dispersion correction	-0.080447683	Eh


Total enthalpy	-1405.98782201	Eh
Final Gibbs free energy	-1406.05390756	Eh

Report data

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