/GSH GSH-H_ct_043_OptFreq

Title:	/GSH GSH-H_ct_043_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303090
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_043_OptFreq
N	-1.825236	-1.363821	-2.597557
H	-2.729832	-1.413353	-2.162607
C	-1.769462	-1.508363	-4.041212
H	-1.394298	-0.594331	-4.506456
C	-3.116704	-1.817400	-4.658080
O	-3.274076	-1.996699	-5.829212
C	-0.725541	-1.024091	-1.908159
C	-0.859465	-0.904607	-0.369649
O	0.363902	-0.854581	-2.430433
N	0.064647	0.106984	0.105996
H	-0.566146	-1.877763	0.032166
C	-2.261410	-0.592937	0.152125
H	-0.291576	1.055343	0.069721
H	-2.943968	-1.407026	-0.091027
H	-2.220783	-0.516293	1.236620
O	-4.116367	-1.864412	-3.750140
H	-4.934826	-2.053615	-4.228349
H	-1.083348	-2.308532	-4.324037
S	-2.868690	0.980165	-0.534209
H	-3.436720	1.437339	0.585469
C	1.397956	0.020543	0.137149
O	2.076821	1.052657	0.271355
C	2.048414	-1.348334	0.073752
H	1.496810	-2.020507	0.734388
H	1.913399	-1.728411	-0.940969
C	3.520881	-1.360469	0.498996
H	3.801339	-2.391787	0.726204
H	3.652499	-0.810238	1.433049
C	4.531413	-0.822910	-0.524925
H	5.543029	-1.047288	-0.179327
N	4.413719	0.654352	-0.698823
H	4.400427	0.838338	-1.711563
H	3.465995	0.961181	-0.267228
C	4.371071	-1.421509	-1.932062
O	4.229697	-0.715877	-2.889477
O	4.404705	-2.747891	-2.030700
H	4.566324	-3.182201	-1.186859
H	5.178870	1.162710	-0.266107

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	1.451945
N1	C7	1.341646
N1	H2	1.004952
C3	C5	1.513635
C3	H4	1.092087
C3	H18	1.091335
C5	O16	1.351255
C5	O6	1.195184
C7	C8	1.548943
C7	O9	1.219996
C8	C12	1.528017
C8	N10	1.450358
C8	H11	1.092943
N10	C21	1.336471
N10	H13	1.013704
C12	S19	1.820575
C12	H14	1.089839
C12	H15	1.087959
O16	H17	0.966621
S19	H20	1.336168
C21	C23	1.516885
C21	O22	1.242630
C23	C26	1.532690
C23	H24	1.092027
C23	H25	1.091946
C26	C29	1.535760
C26	H27	1.092656
C26	H28	1.092031
C29	C34	1.537552
C29	N31	1.492111
C29	H30	1.092314
N31	H33	1.085633
N31	H32	1.029403
N31	H38	1.015444
C34	O36	1.330470
C34	O35	1.197726
O36	H37	0.962712

Total SCF energy

	Value	Units
Total Energy	-1406.23325478	Eh
Nuclear Repulsion	1812.46877177	Eh
Electronic Energy	-3218.70202655	Eh
One Electron Energy	-5509.49898320	Eh
Two Electron Energy	2290.79695665	Eh
Potential Energy	-2806.87195468	Eh
Kinetic Energy	1400.63869990	Eh
Virial Ratio	2.00399429
Dispersion correction	-0.078711221	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.93418	-5.00044	2.93374
y	-2.03694	1.67868	-0.35825
z	12.84133	-8.91750	3.92383
μ [Debye]			12.48633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23325478	Eh
Final Single Point Energy	-1406.317317
Nuclear Repulsion	1812.46877177	Eh
Zero point vibrational energy	0.30879089	Eh
Dispersion correction	-0.078711221	Eh


Total enthalpy	-1405.98392444	Eh
Final Gibbs free energy	-1406.0502569	Eh

Report data

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