/GSH GSH-H_tc_181_OptFreq

Title:	/GSH GSH-H_tc_181_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302666
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_181_OptFreq
N	-3.010780	1.489432	1.165961
H	-3.927222	1.142394	1.421735
C	-2.633983	2.753248	1.762720
H	-1.840737	2.641931	2.508077
C	-3.848466	3.324035	2.465638
O	-4.916982	2.778489	2.519443
C	-2.258288	0.678397	0.407871
C	-0.887086	1.172620	-0.071705
O	-2.619008	-0.434234	0.051471
N	-0.040806	-0.015717	-0.058185
H	-0.448967	1.926577	0.579962
C	-0.984434	1.706291	-1.508894
H	-0.554518	-0.887824	-0.091873
H	0.019369	1.971125	-1.841552
H	-1.367064	0.918550	-2.157674
O	-3.569043	4.507658	3.019105
H	-4.367831	4.829374	3.458836
H	-2.302069	3.474626	1.014477
S	-1.971246	3.203765	-1.709126
H	-3.173454	2.621289	-1.627857
C	1.281817	0.021445	-0.035685
O	1.916102	1.093866	-0.038630
C	2.023902	-1.300489	-0.003117
H	2.631756	-1.306110	0.904259
H	1.329406	-2.137155	0.071153
C	2.911482	-1.521638	-1.237060
H	2.277372	-1.681285	-2.114236
H	3.481587	-2.441038	-1.071553
C	3.900006	-0.393380	-1.566455
H	3.387171	0.495106	-1.928214
N	4.852418	-0.876399	-2.628828
H	5.725527	-1.061495	-2.071850
H	4.532251	-1.717106	-3.105317
C	4.845814	-0.038821	-0.392381
O	5.979281	-0.471556	-0.435858
O	4.360243	0.687367	0.561184
H	3.394386	0.941442	0.372541
H	5.059023	-0.162223	-3.324921

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	1.447525
N1	C7	1.341165
N1	H2	1.012779
C3	C5	1.514880
C3	H4	1.094161
C3	H18	1.091064
C5	O16	1.336176
C5	O6	1.200934
C7	C8	1.534420
C7	O9	1.222738
C8	C12	1.536162
C8	N10	1.458944
C8	H11	1.088609
N10	C21	1.323336
N10	H13	1.012722
C12	S19	1.804527
C12	H14	1.090146
C12	H15	1.089889
O16	H17	0.966916
S19	H20	1.338352
C21	C23	1.516331
C21	O22	1.245959
C23	C26	1.536008
C23	H24	1.092176
C23	H25	1.089886
C26	C29	1.535789
C26	H28	1.094399
C26	H27	1.094084
C29	C34	1.548778
C29	N31	1.506331
C29	H30	1.087785
N31	H32	1.052048
N31	H38	1.018469
N31	H33	1.018006
C34	O36	1.293219
C34	O35	1.214042
O36	H37	1.016376

Total SCF energy

	Value	Units
Total Energy	-1406.23322557	Eh
Nuclear Repulsion	1755.49618092	Eh
Electronic Energy	-3161.72940649	Eh
One Electron Energy	-5395.33567979	Eh
Two Electron Energy	2233.60627330	Eh
Potential Energy	-2806.84401872	Eh
Kinetic Energy	1400.61079315	Eh
Virial Ratio	2.00401427
Dispersion correction	-0.077514789	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.51634	-6.24239	4.27395
y	-9.04842	6.73345	-2.31497
z	-8.51458	5.38004	-3.13453
μ [Debye]			14.70096

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23322557	Eh
Final Single Point Energy	-1406.31630356
Nuclear Repulsion	1755.49618092	Eh
Zero point vibrational energy	0.31040069	Eh
Dispersion correction	-0.077514789	Eh


Total enthalpy	-1405.98295489	Eh
Final Gibbs free energy	-1406.04900967	Eh

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