/GSH GSH-H_tc_090_OptFreq

Title:	/GSH GSH-H_tc_090_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302753
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_090_OptFreq
N	-0.926191	2.234442	2.203996
H	-1.418853	2.121295	3.075371
C	-0.045447	3.376726	2.045334
H	0.166072	3.772692	3.039148
C	-0.647009	4.496482	1.207671
O	-0.163072	4.905467	0.186778
C	-1.185010	1.276757	1.285114
C	-0.586539	1.426193	-0.121157
O	-1.878925	0.304107	1.528897
N	0.253121	0.264746	-0.393845
H	0.029872	2.315278	-0.223914
C	-1.720311	1.463030	-1.145303
H	-0.228156	-0.589496	-0.625375
H	-1.305179	1.649050	-2.135806
H	-2.238558	0.504099	-1.160741
O	-1.772687	4.978636	1.751921
H	-2.130364	5.640903	1.145824
H	0.896542	3.078069	1.589966
S	-2.926189	2.771311	-0.834589
H	-3.594475	2.129214	0.130545
C	1.511371	0.181015	0.083247
O	2.097740	1.105853	0.620910
C	2.184243	-1.182977	-0.088556
H	1.872923	-1.803591	0.757778
H	1.834922	-1.675319	-0.995710
C	3.697004	-0.992310	-0.084604
H	3.921924	-0.260752	0.697215
H	4.028873	-0.561901	-1.034562
C	4.488956	-2.268155	0.199413
H	4.151488	-2.744051	1.120069
N	5.950111	-1.913343	0.348079
H	6.391830	-2.135470	-0.561119
H	6.073507	-0.925551	0.570925
C	4.468119	-3.264641	-0.958580
O	5.417101	-3.390206	-1.691169
O	3.322373	-3.912608	-1.047741
H	3.349173	-4.516195	-1.806081
H	6.417273	-2.469879	1.063579

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	1.451102
N1	C7	1.352217
N1	H2	1.007379
C3	C5	1.522304
C3	H4	1.090502
C3	H18	1.088071
C5	O16	1.340086
C5	O6	1.201535
C7	C8	1.535610
C7	O9	1.219425
C8	C12	1.528290
C8	N10	1.458885
C8	H11	1.086735
N10	C21	1.348266
N10	H13	1.007454
C12	S19	1.806179
C12	H15	1.090122
C12	H14	1.089970
O16	H17	0.966377
S19	H20	1.338050
C21	C23	1.530604
C21	O22	1.219933
C23	C26	1.524735
C23	H24	1.094698
C23	H25	1.089658
C26	C29	1.528278
C26	H28	1.094445
C26	H27	1.094078
C29	C34	1.527863
C29	N31	1.510949
C29	H30	1.089940
N31	H32	1.034938
N31	H33	1.020108
N31	H38	1.019761
C34	O36	1.319297
C34	O35	1.205413
O36	H37	0.969595

Total SCF energy

	Value	Units
Total Energy	-1406.21369526	Eh
Nuclear Repulsion	1766.78663439	Eh
Electronic Energy	-3173.00032965	Eh
One Electron Energy	-5420.09761783	Eh
Two Electron Energy	2247.09728818	Eh
Potential Energy	-2806.82909140	Eh
Kinetic Energy	1400.61539613	Eh
Virial Ratio	2.00399703
Dispersion correction	-0.077010343	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.00119	-5.21810	6.78309
y	-8.73794	3.78544	-4.95250
z	1.17818	-0.80994	0.36823
μ [Debye]			21.36820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21369526	Eh
Final Single Point Energy	-1406.29672452
Nuclear Repulsion	1766.78663439	Eh
Zero point vibrational energy	0.30995003	Eh
Dispersion correction	-0.077010343	Eh


Total enthalpy	-1405.95999033	Eh
Final Gibbs free energy	-1406.02764393	Eh

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