/GSH GSH-H_tt_334_OptFreq

Title:	/GSH GSH-H_tt_334_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302157
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_tt_334_OptFreq
N	0.395162	2.158415	2.205721
H	1.149486	2.339077	1.563035
C	0.630809	2.200764	3.623428
H	1.582573	2.699105	3.815407
C	0.715501	0.803817	4.211239
O	1.226842	-0.157509	3.657952
C	-0.698694	1.489240	1.764950
C	-0.754382	1.239815	0.254335
O	-1.526122	1.030164	2.532016
N	0.010864	0.011634	0.020699
H	-0.260075	2.047622	-0.283133
C	-2.184192	1.083285	-0.234103
H	-0.471115	-0.863699	0.148025
H	-2.178356	0.854078	-1.300093
H	-2.684004	0.271296	0.293732
O	0.214176	0.734454	5.429003
H	0.294687	-0.170889	5.759405
H	-0.159723	2.741946	4.141407
S	-3.133803	2.606270	-0.038942
H	-3.353872	2.471900	1.273418
C	1.357265	0.021011	0.015593
O	2.014487	1.055273	0.010414
C	2.043814	-1.332030	0.040818
H	1.652582	-1.909233	0.885518
H	1.759287	-1.892142	-0.852992
C	3.567827	-1.223624	0.073850
H	3.918357	-0.679654	-0.803016
H	3.982945	-2.231940	0.007379
C	4.201498	-0.534068	1.290349
H	5.242368	-0.860482	1.354622
N	3.548379	-0.924772	2.579862
H	2.602409	-0.494442	2.726734
H	3.460292	-1.935802	2.663120
C	4.240248	0.991432	1.297451
O	3.829473	1.639441	2.226680
O	4.890429	1.456659	0.244464
H	4.896395	2.423310	0.275733
H	4.100927	-0.582624	3.365694

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	1.437782
N1	C7	1.355948
N1	H2	1.007318
C3	C5	1.517944
C3	H4	1.091354
C3	H18	1.089092
C5	O16	1.318745
C5	O6	1.221370
C7	C8	1.532081
C7	O9	1.218104
C8	C12	1.519023
C8	N10	1.465816
C8	H11	1.088928
N10	C21	1.346443
N10	H13	1.007335
C12	S19	1.805362
C12	H14	1.090369
C12	H15	1.089839
O16	H17	0.967106
S19	H20	1.337451
C21	C23	1.517467
C21	O22	1.225425
C23	C26	1.528221
C23	H24	1.095328
C23	H25	1.092510
C26	C29	1.535219
C26	H28	1.092448
C26	H27	1.089802
C29	C34	1.526009
C29	N31	1.497350
C29	H30	1.092743
N31	H32	1.049578
N31	H38	1.019758
N31	H33	1.018270
C34	O36	1.322102
C34	O35	1.205039
O36	H37	0.967175

Total SCF energy

	Value	Units
Total Energy	-1406.24649543	Eh
Nuclear Repulsion	1930.73306125	Eh
Electronic Energy	-3336.97955668	Eh
One Electron Energy	-5746.11446260	Eh
Two Electron Energy	2409.13490592	Eh
Potential Energy	-2806.91281775	Eh
Kinetic Energy	1400.66632232	Eh
Virial Ratio	2.00398394
Dispersion correction	-0.082140425	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.24712	-3.36052	3.88660
y	-10.00932	6.93152	-3.07780
z	-1.86577	2.75072	0.88494
μ [Debye]			12.80059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24649543	Eh
Final Single Point Energy	-1406.33423935
Nuclear Repulsion	1930.73306125	Eh
Zero point vibrational energy	0.31109547	Eh
Dispersion correction	-0.082140425	Eh


Total enthalpy	-1405.9992677	Eh
Final Gibbs free energy	-1406.06429673	Eh

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