/GSH GSH-H_cc_085_OptFreq

Title:	/GSH GSH-H_cc_085_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303420
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_085_OptFreq
N	-1.927305	-1.200391	2.052069
H	-2.757374	-1.280768	2.620258
C	-0.673024	-1.599305	2.633471
H	-0.497432	-2.682874	2.567538
C	-0.563563	-1.270979	4.107197
O	0.496455	-1.101427	4.675306
C	-2.192075	-0.971256	0.731171
C	-1.057514	-0.953517	-0.318520
O	-3.329294	-0.809487	0.345877
N	0.003508	0.009253	-0.007670
H	-1.578285	-0.563544	-1.194435
C	-0.669879	-2.391422	-0.662583
H	-0.319194	0.964148	-0.088345
H	-0.010265	-2.846066	0.074434
H	-1.586685	-2.980433	-0.665143
O	-1.728229	-1.246059	4.734860
H	-1.581557	-1.060684	5.673806
H	0.144243	-1.090197	2.135254
S	0.139907	-2.584170	-2.269297
H	-0.914928	-2.241534	-3.017187
C	1.368622	0.004989	-0.017664
O	1.969253	1.067534	-0.070820
C	2.155827	-1.290106	0.114437
H	1.779047	-1.888203	0.943706
H	2.019673	-1.878050	-0.792289
C	3.655153	-1.034062	0.268360
H	4.026633	-0.557932	-0.641743
H	4.151297	-2.004611	0.375882
C	4.057590	-0.140977	1.449450
H	3.762156	0.887346	1.258792
N	5.554284	-0.218779	1.624266
H	5.707396	-0.944070	2.347710
H	6.032051	-0.466307	0.759002
C	3.501967	-0.640698	2.780810
O	4.183820	-1.318898	3.515466
O	2.264649	-0.265283	2.958638
H	1.815228	-0.658090	3.757800
H	5.943985	0.656943	1.971281

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	1.438882
N1	C7	1.366520
N1	H2	1.009115
C3	C5	1.513819
C3	H4	1.099682
C3	H18	1.084129
C5	O16	1.323264
C5	O6	1.214551
C7	C8	1.545767
C7	O9	1.211564
C8	C12	1.528467
C8	N10	1.466056
C8	H11	1.091104
N10	C21	1.365157
N10	H13	1.011172
C12	S19	1.809540
C12	H15	1.089713
C12	H14	1.088571
O16	H17	0.968244
S19	H20	1.337690
C21	C23	1.521320
C21	O22	1.221714
C23	C26	1.528800
C23	H24	1.089665
C23	H25	1.089205
C26	C29	1.534448
C26	H28	1.095301
C26	H27	1.092238
C29	C34	1.526747
C29	N31	1.508876
C29	H30	1.086775
N31	H32	1.035790
N31	H38	1.019399
N31	H33	1.018927
C34	O36	1.305188
C34	O35	1.210206
O36	H37	0.997465

Total SCF energy

	Value	Units
Total Energy	-1406.20700625	Eh
Nuclear Repulsion	1869.85587757	Eh
Electronic Energy	-3276.06288381	Eh
One Electron Energy	-5623.60749409	Eh
Two Electron Energy	2347.54461028	Eh
Potential Energy	-2806.81786992	Eh
Kinetic Energy	1400.61086367	Eh
Virial Ratio	2.00399550
Dispersion correction	-0.081278065	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.37179	-5.65827	4.71353
y	-2.52585	2.56721	0.04135
z	-4.08416	5.04778	0.96362
μ [Debye]			12.22909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20700625	Eh
Final Single Point Energy	-1406.29356622
Nuclear Repulsion	1869.85587757	Eh
Zero point vibrational energy	0.31062411	Eh
Dispersion correction	-0.081278065	Eh


Total enthalpy	-1405.95887826	Eh
Final Gibbs free energy	-1406.02486031	Eh

Report data

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