/GSH GSH-H_ct_210_OptFreq

Title:	/GSH GSH-H_ct_210_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302928
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_210_OptFreq
N	-0.837715	-3.127420	0.527093
H	-1.380562	-2.686124	1.250135
C	-0.487209	-4.536181	0.689717
H	0.536449	-4.686185	0.339154
C	-1.435215	-5.473871	-0.072017
O	-2.123582	-6.272314	0.488651
C	-0.532541	-2.438660	-0.580380
C	-0.954920	-0.969686	-0.605612
O	0.035979	-2.942943	-1.544631
N	0.017291	-0.050801	-0.021310
H	-1.861905	-0.881862	-0.000135
C	-1.353960	-0.559316	-2.029332
H	-0.326887	0.899612	0.031298
H	-2.107536	-1.255608	-2.396773
H	-1.801275	0.432658	-1.993350
O	-1.436496	-5.330215	-1.404559
H	-0.796927	-4.653980	-1.679936
H	-0.546836	-4.789516	1.744450
S	0.009614	-0.511076	-3.233953
H	-0.319623	0.665893	-3.779882
C	1.375642	-0.053397	-0.018189
O	1.969201	1.025277	0.021948
C	2.186732	-1.335501	0.039795
H	2.924093	-1.142580	0.822343
H	1.593522	-2.184211	0.365044
C	2.916346	-1.714652	-1.256578
H	2.200607	-1.986537	-2.033406
H	3.509312	-2.605916	-1.053174
C	3.882601	-0.657401	-1.789008
H	4.551339	-0.313527	-0.996058
N	3.162439	0.546498	-2.307732
H	2.266610	0.267927	-2.735219
H	2.917028	1.155947	-1.511189
C	4.747709	-1.151587	-2.945969
O	4.847197	-0.539830	-3.976829
O	5.371250	-2.284039	-2.653821
H	5.929728	-2.540018	-3.402529
H	3.735305	1.003287	-3.021704

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	1.460790
N1	C7	1.339410
N1	H2	1.006089
C3	C5	1.535649
C3	H4	1.092370
C3	H18	1.086368
C5	O16	1.340264
C5	O6	1.194031
C7	C8	1.528701
C7	O9	1.227720
C8	C12	1.534476
C8	N10	1.459778
C8	H11	1.094046
N10	C21	1.358357
N10	H13	1.012181
C12	S19	1.820102
C12	H14	1.089822
C12	H15	1.088760
O16	H17	0.970657
S19	H20	1.338541
C21	C23	1.518229
C21	O22	1.231853
C23	C26	1.535147
C23	H24	1.092383
C23	H25	1.085354
C26	C29	1.528041
C26	H27	1.090718
C26	H28	1.089648
C29	C34	1.526824
C29	N31	1.495687
C29	H30	1.092808
N31	H33	1.032538
N31	H32	1.030949
N31	H38	1.023029
C34	O36	1.325368
C34	O35	1.202837
O36	H37	0.968497

Total SCF energy

	Value	Units
Total Energy	-1406.22112294	Eh
Nuclear Repulsion	1879.57635184	Eh
Electronic Energy	-3285.79747479	Eh
One Electron Energy	-5641.52053622	Eh
Two Electron Energy	2355.72306143	Eh
Potential Energy	-2806.87698085	Eh
Kinetic Energy	1400.65585791	Eh
Virial Ratio	2.00397333
Dispersion correction	-0.082752013	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.41375	-0.41624	1.99750
y	7.22410	-3.95077	3.27333
z	2.98766	-2.83618	0.15148
μ [Debye]			9.75456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22112294	Eh
Final Single Point Energy	-1406.30966653
Nuclear Repulsion	1879.57635184	Eh
Zero point vibrational energy	0.3119319	Eh
Dispersion correction	-0.082752013	Eh


Total enthalpy	-1405.97363578	Eh
Final Gibbs free energy	-1406.03893392	Eh

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