/GSH GSH-H_cc_079_OptFreq

Title:	/GSH GSH-H_cc_079_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303426
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_079_OptFreq
N	-1.346841	-2.398886	-2.465734
H	-1.173725	-2.510692	-3.453829
C	-1.796874	-3.573591	-1.755647
H	-2.448214	-3.323913	-0.917341
C	-0.640756	-4.404057	-1.213205
O	0.497260	-4.017220	-1.145498
C	-0.711672	-1.329446	-1.938045
C	-0.883445	-1.050873	-0.435609
O	-0.071617	-0.569862	-2.658478
N	-0.002359	0.003783	-0.000803
H	-0.669961	-1.965746	0.119201
C	-2.335879	-0.633456	-0.133651
H	-0.396268	0.934758	-0.073564
H	-3.037132	-1.394910	-0.465564
H	-2.446021	-0.529853	0.946097
O	-1.065613	-5.594598	-0.796371
H	-0.315989	-6.089142	-0.436685
H	-2.394090	-4.188717	-2.427725
S	-2.815522	0.969320	-0.817882
H	-2.752283	0.626292	-2.110745
C	1.350706	-0.007448	0.006478
O	1.976873	1.049765	0.040444
C	2.107001	-1.319222	-0.047824
H	2.906790	-1.213746	0.686684
H	1.495663	-2.173155	0.235923
C	2.724817	-1.614768	-1.426749
H	1.972297	-2.008823	-2.109917
H	3.466254	-2.402229	-1.299421
C	3.430357	-0.428582	-2.086250
H	4.096988	0.060247	-1.372871
N	2.466156	0.611426	-2.573849
H	1.520572	0.209418	-2.719336
H	2.364153	1.333721	-1.853616
C	4.259762	-0.824814	-3.303355
O	4.142948	-0.280905	-4.370947
O	5.121208	-1.795534	-3.027871
H	5.646444	-1.980704	-3.819661
H	2.812998	0.982137	-3.464036

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	1.444536
N1	C7	1.351147
N1	H2	1.009357
C3	C5	1.523327
C3	H4	1.090569
C3	H18	1.089374
C5	O16	1.331030
C5	O6	1.203872
C7	C8	1.537668
C7	O9	1.227054
C8	C12	1.541097
C8	N10	1.441412
C8	H11	1.091046
N10	C21	1.353131
N10	H13	1.013495
C12	S19	1.807518
C12	H15	1.090285
C12	H14	1.087076
O16	H17	0.967411
S19	H20	1.339090
C21	C23	1.515151
C21	O22	1.229202
C23	C26	1.539636
C23	H24	1.091004
C23	H25	1.087864
C26	C29	1.529629
C26	H27	1.090084
C26	H28	1.089053
C29	C34	1.525207
C29	N31	1.499684
C29	H30	1.091907
N31	H32	1.037741
N31	H33	1.025110
N31	H38	1.024773
C34	O36	1.326755
C34	O35	1.203842
O36	H37	0.968035

Total SCF energy

	Value	Units
Total Energy	-1406.25034203	Eh
Nuclear Repulsion	1887.44642517	Eh
Electronic Energy	-3293.69676721	Eh
One Electron Energy	-5658.37095091	Eh
Two Electron Energy	2364.67418370	Eh
Potential Energy	-2806.92860134	Eh
Kinetic Energy	1400.67825930	Eh
Virial Ratio	2.00397813
Dispersion correction	-0.083380008	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.54060	0.92610	0.38549
y	-3.26621	1.66040	-1.60582
z	2.16397	-2.75167	-0.58770
μ [Debye]			4.45551

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25034203	Eh
Final Single Point Energy	-1406.33835206
Nuclear Repulsion	1887.44642517	Eh
Zero point vibrational energy	0.31181907	Eh
Dispersion correction	-0.083380008	Eh


Total enthalpy	-1406.00293788	Eh
Final Gibbs free energy	-1406.0683152	Eh

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