/GSH GSH-H_cc_307_OptFreq

Title:	/GSH GSH-H_cc_307_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303202
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_cc_307_OptFreq
N	-0.662889	-1.513641	-2.675017
H	-0.683187	-2.248834	-3.368930
C	-0.367681	-0.179923	-3.167356
H	-0.557070	0.564803	-2.400636
C	-1.225829	0.217662	-4.372894
O	-0.773664	0.869041	-5.266130
C	-0.842390	-2.018851	-1.422231
C	-0.789761	-1.146425	-0.150384
O	-1.067905	-3.199160	-1.251828
N	0.087463	0.015659	-0.171964
H	-0.439411	-1.845461	0.609694
C	-2.204508	-0.737779	0.261473
H	-0.343515	0.931526	-0.170112
H	-2.812986	-1.638700	0.305580
H	-2.173534	-0.275793	1.247811
O	-2.505431	-0.179314	-4.352363
H	-2.722042	-0.618205	-3.520250
H	0.671706	-0.085712	-3.485437
S	-2.888770	0.435785	-0.944377
H	-3.992565	0.756671	-0.263072
C	1.421052	0.009558	-0.224234
O	2.035458	1.089619	-0.276539
C	2.133076	-1.327440	-0.188225
H	2.107527	-1.678747	0.849500
H	1.564722	-2.063575	-0.757563
C	3.571718	-1.336673	-0.714151
H	3.605601	-0.960915	-1.741578
H	3.897783	-2.375983	-0.752687
C	4.611965	-0.595305	0.132080
H	4.384155	-0.719137	1.193609
N	4.577494	0.872205	-0.148367
H	5.019013	1.081765	-1.042077
H	3.522587	1.126752	-0.195474
C	6.009711	-1.178815	-0.077931
O	6.232983	-2.348947	-0.025150
O	6.924611	-0.220657	-0.302995
H	7.792283	-0.638222	-0.406667
H	5.069328	1.410858	0.560937

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	1.452016
N1	C7	1.362692
N1	H2	1.011156
C3	C5	1.532258
C3	H18	1.091044
C3	H4	1.085516
C5	O16	1.339923
C5	O6	1.194411
C7	C8	1.543208
C7	O9	1.213682
C8	C12	1.529093
C8	N10	1.456169
C8	H11	1.090466
N10	C21	1.334627
N10	H13	1.012204
C12	S19	1.816464
C12	H15	1.089611
C12	H14	1.088049
O16	H17	0.965380
S19	H20	1.336229
C21	C23	1.515202
C21	O22	1.243689
C23	C26	1.531788
C23	H24	1.095875
C23	H25	1.090443
C26	C29	1.532269
C26	H27	1.094508
C26	H28	1.089940
C29	C34	1.529144
C29	N31	1.494465
C29	H30	1.092738
N31	H33	1.086205
N31	H32	1.018613
N31	H38	1.017428
C34	O36	1.343787
C34	O35	1.192411
O36	H37	0.968485

Total SCF energy

	Value	Units
Total Energy	-1406.21433216	Eh
Nuclear Repulsion	1815.34326733	Eh
Electronic Energy	-3221.55759949	Eh
One Electron Energy	-5513.34483675	Eh
Two Electron Energy	2291.78723726	Eh
Potential Energy	-2806.83856480	Eh
Kinetic Energy	1400.62423264	Eh
Virial Ratio	2.00399115
Dispersion correction	-0.080341245	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.69705	-1.80367	3.89338
y	0.44199	0.75807	1.20006
z	8.70047	-5.29067	3.40980
μ [Debye]			13.50394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21433216	Eh
Final Single Point Energy	-1406.30000051
Nuclear Repulsion	1815.34326733	Eh
Zero point vibrational energy	0.30914988	Eh
Dispersion correction	-0.080341245	Eh


Total enthalpy	-1405.96676086	Eh
Final Gibbs free energy	-1406.03362902	Eh

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