/GSH GSH-H_ct_108_OptFreq

Title:	/GSH GSH-H_ct_108_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303025
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_108_OptFreq
N	0.003832	-2.486190	2.460082
H	-0.301868	-3.297467	1.942785
C	0.676069	-2.665253	3.744100
H	0.120837	-2.161053	4.537240
C	2.098461	-2.106469	3.629907
O	3.075031	-2.783367	3.472553
C	-0.347376	-1.261740	2.037661
C	-0.842147	-1.067087	0.592753
O	-0.176801	-0.258184	2.728333
N	-0.005807	-0.016132	0.001808
H	-1.836463	-0.624927	0.684711
C	-0.968100	-2.305520	-0.293276
H	-0.382649	0.915419	0.105431
H	-1.244874	-1.971239	-1.291631
H	-0.031393	-2.854879	-0.357821
O	2.182344	-0.760003	3.635982
H	1.271413	-0.379783	3.569413
H	0.744944	-3.727277	3.960474
S	-2.264242	-3.388497	0.379341
H	-2.149651	-4.349613	-0.543219
C	1.355412	0.012990	-0.002956
O	1.945245	1.089854	0.006731
C	2.125311	-1.296752	-0.095110
H	1.885961	-1.942133	0.753007
H	1.761088	-1.813939	-0.984441
C	3.639896	-1.118640	-0.232407
H	3.854877	-0.330924	-0.957561
H	4.059037	-2.043605	-0.627634
C	4.383724	-0.836676	1.074591
H	4.193873	-1.629882	1.801969
N	3.975339	0.462112	1.697862
H	4.828441	1.016602	1.845337
H	3.315891	0.958545	1.062257
C	5.892887	-0.742701	0.871721
O	6.527324	0.227770	1.195149
O	6.390985	-1.841237	0.322380
H	7.350022	-1.742126	0.233416
H	3.498709	0.287819	2.588543

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	1.460366
N1	C7	1.342037
N1	H2	1.009564
C3	C5	1.532475
C3	H4	1.091591
C3	H18	1.086028
C5	O16	1.349090
C5	O6	1.198599
C7	C8	1.539626
C7	O9	1.230142
C8	C12	1.527949
C8	N10	1.467374
C8	H11	1.092074
N10	C21	1.361539
N10	H13	1.010215
C12	S19	1.818031
C12	H14	1.088605
C12	H15	1.087833
O16	H17	0.989340
S19	H20	1.337158
C21	C23	1.522058
C21	O22	1.227857
C23	C26	1.531190
C23	H24	1.092295
C23	H25	1.091353
C26	C29	1.530042
C26	H27	1.092045
C26	H28	1.089699
C29	C34	1.525634
C29	N31	1.497363
C29	H30	1.092839
N31	H33	1.041783
N31	H32	1.028101
N31	H38	1.025118
C34	O36	1.325390
C34	O35	1.203715
O36	H37	0.968240

Total SCF energy

	Value	Units
Total Energy	-1406.23985547	Eh
Nuclear Repulsion	1910.21646665	Eh
Electronic Energy	-3316.45632213	Eh
One Electron Energy	-5702.75855234	Eh
Two Electron Energy	2386.30223021	Eh
Potential Energy	-2806.89282078	Eh
Kinetic Energy	1400.65296530	Eh
Virial Ratio	2.00398878
Dispersion correction	-0.084178661	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.83539	1.05726	0.22187
y	-2.45147	1.78927	-0.66220
z	-5.00675	4.12391	-0.88284
μ [Debye]			2.86123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23985547	Eh
Final Single Point Energy	-1406.33009537
Nuclear Repulsion	1910.21646665	Eh
Zero point vibrational energy	0.31174372	Eh
Dispersion correction	-0.084178661	Eh


Total enthalpy	-1405.99491714	Eh
Final Gibbs free energy	-1406.05928255	Eh

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