/GSH GSH-H_tc_293_OptFreq

Title:	/GSH GSH-H_tc_293_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302560
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_293_OptFreq
N	-2.773254	1.880718	1.120735
H	-3.659630	1.652713	1.543187
C	-2.207116	3.175272	1.407527
H	-2.734795	3.605954	2.257530
C	-2.273769	4.157153	0.247931
O	-2.443768	3.858528	-0.902958
C	-2.239829	0.865793	0.401372
C	-0.948894	1.095047	-0.390194
O	-2.757513	-0.234446	0.342488
N	-0.080129	-0.029701	-0.078175
H	-0.427976	2.010602	-0.126181
C	-1.303158	1.085869	-1.884841
H	-0.538629	-0.929835	-0.056297
H	-1.804772	0.146149	-2.119368
H	-1.986091	1.901066	-2.107495
O	-2.070030	5.407690	0.678762
H	-2.097040	5.999700	-0.085186
H	-1.158896	3.101492	1.711136
S	0.134319	1.170446	-2.974877
H	0.415813	2.463374	-2.775652
C	1.241150	0.049142	0.000194
O	1.832670	1.147788	0.009226
C	1.967835	-1.279010	0.083975
H	1.670320	-1.760107	1.019550
H	1.600994	-1.916890	-0.720883
C	3.496967	-1.222042	0.042647
H	3.858159	-2.250039	0.066773
H	3.886591	-0.737487	0.941970
C	4.142566	-0.546464	-1.173368
H	5.182751	-0.872118	-1.251747
N	4.147564	0.942178	-1.006915
H	3.178980	1.184804	-0.554641
H	4.893949	1.237467	-0.383114
C	3.492671	-0.933151	-2.500262
O	3.004766	-2.004158	-2.700828
O	3.594360	0.050761	-3.408084
H	3.172391	-0.237487	-4.230178
H	4.257044	1.410521	-1.904928

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	1.441746
N1	C7	1.353550
N1	H2	1.008025
C3	C5	1.520919
C3	H18	1.093795
C3	H4	1.089237
C5	O16	1.338270
C5	O6	1.201092
C7	C8	1.531551
C7	O9	1.217370
C8	C12	1.536085
C8	N10	1.455049
C8	H11	1.085956
N10	C21	1.325947
N10	H13	1.010417
C12	S19	1.806010
C12	H14	1.090731
C12	H15	1.086517
O16	H17	0.966862
S19	H20	1.338130
C21	C23	1.516271
C21	O22	1.247798
C23	C26	1.530751
C23	H24	1.093284
C23	H25	1.090532
C26	C29	1.533589
C26	H28	1.093335
C26	H27	1.089871
C29	C34	1.527265
C29	N31	1.497927
C29	H30	1.092785
N31	H32	1.096163
N31	H38	1.018704
N31	H33	1.016570
C34	O36	1.342596
C34	O35	1.193874
O36	H37	0.967979

Total SCF energy

	Value	Units
Total Energy	-1406.24480576	Eh
Nuclear Repulsion	1838.11448919	Eh
Electronic Energy	-3244.35929495	Eh
One Electron Energy	-5561.11568673	Eh
Two Electron Energy	2316.75639178	Eh
Potential Energy	-2806.89594369	Eh
Kinetic Energy	1400.65113794	Eh
Virial Ratio	2.00399362
Dispersion correction	-0.079518611	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.84933	-5.81528	4.03405
y	-1.48319	2.26520	0.78201
z	5.22429	-4.27907	0.94522
μ [Debye]			10.71740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24480576	Eh
Final Single Point Energy	-1406.32871082
Nuclear Repulsion	1838.11448919	Eh
Zero point vibrational energy	0.30950835	Eh
Dispersion correction	-0.079518611	Eh


Total enthalpy	-1405.99569839	Eh
Final Gibbs free energy	-1406.06194238	Eh

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