/GSH GSH-H_tc_107_OptFreq

Title:	/GSH GSH-H_tc_107_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302736
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_107_OptFreq
N	-2.097702	-0.282195	-0.437601
H	-3.094317	-0.394948	-0.320343
C	-1.423074	-1.243806	-1.282824
H	-1.718147	-1.146908	-2.335063
C	-1.735286	-2.668262	-0.868899
O	-0.912073	-3.554091	-0.764656
C	-1.639424	0.921581	0.041932
C	-0.151432	1.276787	-0.119543
O	-2.384021	1.681150	0.613726
N	0.629217	0.235232	0.572309
H	-0.044484	2.222928	0.411054
C	0.261337	1.494566	-1.583160
H	0.125923	-0.316207	1.249028
H	1.244606	1.956315	-1.601963
H	0.337125	0.561757	-2.137362
O	-3.028250	-2.865146	-0.656893
H	-3.177860	-3.789782	-0.412093
H	-0.349090	-1.123885	-1.232190
S	-0.810905	2.666509	-2.437908
H	-1.932663	1.936658	-2.420243
C	1.955061	0.065194	0.537007
O	2.708268	0.752681	-0.164387
C	2.492398	-1.058949	1.407216
H	2.752860	-0.620197	2.373987
H	1.709940	-1.794481	1.592620
C	3.736813	-1.755341	0.837051
H	3.890664	-2.675997	1.398536
H	4.624145	-1.140579	1.004182
C	3.685023	-2.117595	-0.657368
H	4.338559	-2.967486	-0.859088
N	4.150812	-0.963845	-1.493303
H	3.747218	-1.040463	-2.430356
H	3.746036	-0.093232	-1.041349
C	2.283020	-2.460661	-1.162089
O	1.801044	-1.889473	-2.113759
O	1.709593	-3.385165	-0.434306
H	0.755959	-3.504423	-0.697803
H	5.164491	-0.908296	-1.543391

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	1.447142
N1	C7	1.374426
N1	H2	1.009804
C3	C5	1.515878
C3	H4	1.097116
C3	H18	1.081844
C5	O16	1.324940
C5	O6	1.213771
C7	C8	1.538300
C7	O9	1.207608
C8	C12	1.536223
C8	N10	1.474079
C8	H11	1.090025
N10	C21	1.337169
N10	H13	1.007640
C12	S19	1.803815
C12	H15	1.087666
C12	H14	1.086455
O16	H17	0.968123
S19	H20	1.338408
C21	C23	1.519767
C21	O22	1.237705
C23	C26	1.535779
C23	H24	1.093156
C23	H25	1.089781
C26	C29	1.538570
C26	H28	1.092348
C26	H27	1.089286
C29	C34	1.529068
C29	N31	1.498962
C29	H30	1.090924
N31	H33	1.061166
N31	H32	1.023146
N31	H38	1.016435
C34	O36	1.308890
C34	O35	1.210055
O36	H37	0.996529

Total SCF energy

	Value	Units
Total Energy	-1406.23641191	Eh
Nuclear Repulsion	1930.35429647	Eh
Electronic Energy	-3336.59070838	Eh
One Electron Energy	-5743.50820935	Eh
Two Electron Energy	2406.91750098	Eh
Potential Energy	-2807.71881920	Eh
Kinetic Energy	1401.48240729	Eh
Virial Ratio	2.00339213
Dispersion correction	-0.083648314	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.76509	-9.15159	3.61350
y	-4.10522	1.34685	-2.75837
z	2.39445	-2.25893	0.13552
μ [Debye]			11.56010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23641191	Eh
Final Single Point Energy	-1406.32021081
Nuclear Repulsion	1930.35429647	Eh
Zero point vibrational energy	0.31088957	Eh
Dispersion correction	-0.083648314	Eh


Total enthalpy	-1405.9871084	Eh
Final Gibbs free energy	-1406.05659999	Eh

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